Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/scratch/94096/Gau-58443.inp" -scrdir="/scratch/94096/" Entering Link 1 = /opt/g16/l1.exe PID= 58444. Copyright (c) 1988-2017, 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 B.01, 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-G16RevB.01 20-Dec-2017 29-Oct-2023 ****************************************** %chk=wfn.chk %mem=8gb %nprocs=8 Will use up to 8 processors via shared memory. ---------------------------------------------------------------------- #p b3lyp/gen pseudo=read opt EmpiricalDispersion=GD3BJ freq int=ultraf ine ---------------------------------------------------------------------- 1/18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Oct 29 04:36:01 2023, MaxMem= 1073741824 cpu: 0.3 elap: 0.1 (Enter /opt/g16/l101.exe) ----------- producto sn ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.72589 -0.05802 0.96174 Al -1.98759 0.1433 -0.69234 C 1.02988 2.27711 -0.40998 C 2.01798 3.07662 -0.97358 H 2.84076 2.64455 -1.54594 C 2.01309 4.48117 -0.82009 H 2.80035 5.06633 -1.29524 C 1.03629 5.08221 -0.07294 H 1.01809 6.16106 0.06438 C 0.02187 4.29275 0.55342 C -0.94906 4.97876 1.34867 H -0.87087 6.05925 1.44915 C -1.95506 4.28442 1.96512 H -2.70475 4.7942 2.57018 C -2.03961 2.88203 1.80965 H -2.88157 2.38131 2.27842 C -1.09744 2.18178 1.06246 C -0.01786 2.87169 0.39418 C 2.07901 0.24904 -1.44225 C 2.17724 0.3755 -2.96672 C 2.17994 -1.02777 -3.5894 H 1.28654 -1.60158 -3.29798 H 3.06468 -1.61174 -3.31279 H 2.16859 -0.96692 -4.68443 C 3.5054 1.08107 -3.29201 H 3.61117 1.22485 -4.37448 H 4.37425 0.49883 -2.96091 H 3.56233 2.07943 -2.83039 C 0.99093 1.16807 -3.52301 H 0.90255 2.17316 -3.09296 H 0.03476 0.65733 -3.33098 H 1.06911 1.29093 -4.60895 C 3.92232 -1.36988 -0.78139 C 5.22198 -0.83789 -0.57837 C 6.32718 -1.68745 -0.7102 H 7.33167 -1.29385 -0.56516 C 6.15048 -3.04042 -1.01163 H 7.01999 -3.68968 -1.11323 C 4.86947 -3.56502 -1.16882 H 4.74029 -4.62569 -1.37863 C 3.73507 -2.74363 -1.04544 C 5.42603 0.58793 -0.19016 H 4.82591 1.28727 -0.78597 H 6.47292 0.90578 -0.27434 H 5.12923 0.74781 0.86511 C 2.38566 -3.35879 -1.15943 H 2.35325 -4.1776 -1.88816 H 1.59128 -2.64637 -1.43768 H 2.07335 -3.77707 -0.18351 C -2.22537 0.07102 1.72874 I 2.76604 1.40299 2.77389 I 0.69258 -2.18839 1.94321 I -1.13116 -1.98338 -1.83523 I -2.87249 1.88656 -2.31524 N 1.07456 0.85895 -0.59456 N 2.82307 -0.47424 -0.60026 N -1.22108 0.76167 0.94907 N -3.09022 -0.41882 0.83546 C -2.17088 -0.08254 3.19023 H -3.09437 -0.49547 3.62131 H -1.94024 0.86413 3.7101 H -1.33423 -0.76766 3.46655 C -4.2239 -1.27721 0.97344 C -4.098 -2.6442 1.30551 C -2.76925 -3.25878 1.5704 C -5.25843 -3.43129 1.37127 H -5.1777 -4.48689 1.62513 C -6.50995 -2.87631 1.10523 H -7.40209 -3.50033 1.15749 C -6.62722 -1.5266 0.76696 H -7.60861 -1.10686 0.55284 C -5.4915 -0.70875 0.69247 C -5.63546 0.72522 0.30916 H -5.00965 1.39452 0.91501 H -6.66853 1.08551 0.39721 H -5.33322 0.88353 -0.74321 H -2.28192 -2.82352 2.45367 H -2.07981 -3.10924 0.71361 H -2.82388 -4.34239 1.73439 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 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 NAtoms= 79 NQM= 79 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= 27 27 12 12 1 12 1 12 1 12 AtmWgt= 26.9815413 26.9815413 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 5 5 0 0 1 0 1 0 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 14.6600000 14.6600000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.6415040 3.6415040 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 13.0000000 13.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 1 12 1 12 12 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 1 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 12 12 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 1 0 1 0 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 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 127 127 127 127 14 14 14 14 12 1 AtmWgt= 126.9004000 126.9004000 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 NucSpn= 5 5 5 5 2 2 2 2 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= -71.0000000 -71.0000000 -71.0000000 -71.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 NMagM= 2.8132800 2.8132800 2.8132800 2.8132800 0.4037610 0.4037610 0.4037610 0.4037610 0.0000000 2.7928460 AtZNuc= 53.0000000 53.0000000 53.0000000 53.0000000 7.0000000 7.0000000 7.0000000 7.0000000 6.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 12 12 12 12 1 12 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 0 1 0 1 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 IAtWgt= 1 12 12 1 1 1 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sun Oct 29 04:36:01 2023, MaxMem= 1073741824 cpu: 1.9 elap: 0.3 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,51) 2.5496 estimate D2E/DX2 ! ! R2 R(1,52) 2.5631 estimate D2E/DX2 ! ! R3 R(1,55) 1.9202 estimate D2E/DX2 ! ! R4 R(1,56) 1.9537 estimate D2E/DX2 ! ! R5 R(2,53) 2.5617 estimate D2E/DX2 ! ! R6 R(2,54) 2.5408 estimate D2E/DX2 ! ! R7 R(2,57) 1.9142 estimate D2E/DX2 ! ! R8 R(2,58) 1.9662 estimate D2E/DX2 ! ! R9 R(3,4) 1.3904 estimate D2E/DX2 ! ! R10 R(3,18) 1.4484 estimate D2E/DX2 ! ! R11 R(3,55) 1.4308 estimate D2E/DX2 ! ! R12 R(4,5) 1.0914 estimate D2E/DX2 ! ! R13 R(4,6) 1.4129 estimate D2E/DX2 ! ! R14 R(6,7) 1.0899 estimate D2E/DX2 ! ! R15 R(6,8) 1.3688 estimate D2E/DX2 ! ! R16 R(8,9) 1.0877 estimate D2E/DX2 ! ! R17 R(8,10) 1.4299 estimate D2E/DX2 ! ! R18 R(10,11) 1.4303 estimate D2E/DX2 ! ! R19 R(10,18) 1.4305 estimate D2E/DX2 ! ! R20 R(11,12) 1.088 estimate D2E/DX2 ! ! R21 R(11,13) 1.369 estimate D2E/DX2 ! ! R22 R(13,14) 1.09 estimate D2E/DX2 ! ! R23 R(13,15) 1.4135 estimate D2E/DX2 ! ! R24 R(15,16) 1.086 estimate D2E/DX2 ! ! R25 R(15,17) 1.3915 estimate D2E/DX2 ! ! R26 R(17,18) 1.445 estimate D2E/DX2 ! ! R27 R(17,57) 1.43 estimate D2E/DX2 ! ! R28 R(19,20) 1.5329 estimate D2E/DX2 ! ! R29 R(19,55) 1.449 estimate D2E/DX2 ! ! R30 R(19,56) 1.3363 estimate D2E/DX2 ! ! R31 R(20,21) 1.5352 estimate D2E/DX2 ! ! R32 R(20,25) 1.5387 estimate D2E/DX2 ! ! R33 R(20,29) 1.5313 estimate D2E/DX2 ! ! R34 R(21,22) 1.1011 estimate D2E/DX2 ! ! R35 R(21,23) 1.0956 estimate D2E/DX2 ! ! R36 R(21,24) 1.0968 estimate D2E/DX2 ! ! R37 R(25,26) 1.0971 estimate D2E/DX2 ! ! R38 R(25,27) 1.0971 estimate D2E/DX2 ! ! R39 R(25,28) 1.1014 estimate D2E/DX2 ! ! R40 R(29,30) 1.0968 estimate D2E/DX2 ! ! R41 R(29,31) 1.1009 estimate D2E/DX2 ! ! R42 R(29,32) 1.0957 estimate D2E/DX2 ! ! R43 R(33,34) 1.4189 estimate D2E/DX2 ! ! R44 R(33,41) 1.4114 estimate D2E/DX2 ! ! R45 R(33,56) 1.4294 estimate D2E/DX2 ! ! R46 R(34,35) 1.4002 estimate D2E/DX2 ! ! R47 R(34,42) 1.4917 estimate D2E/DX2 ! ! R48 R(35,36) 1.0886 estimate D2E/DX2 ! ! R49 R(35,37) 1.3974 estimate D2E/DX2 ! ! R50 R(37,38) 1.0899 estimate D2E/DX2 ! ! R51 R(37,39) 1.3932 estimate D2E/DX2 ! ! R52 R(39,40) 1.0889 estimate D2E/DX2 ! ! R53 R(39,41) 1.406 estimate D2E/DX2 ! ! R54 R(41,46) 1.4874 estimate D2E/DX2 ! ! R55 R(42,43) 1.0974 estimate D2E/DX2 ! ! R56 R(42,44) 1.0973 estimate D2E/DX2 ! ! R57 R(42,45) 1.1078 estimate D2E/DX2 ! ! R58 R(46,47) 1.0966 estimate D2E/DX2 ! ! R59 R(46,48) 1.1027 estimate D2E/DX2 ! ! R60 R(46,49) 1.1068 estimate D2E/DX2 ! ! R61 R(50,57) 1.4469 estimate D2E/DX2 ! ! R62 R(50,58) 1.3364 estimate D2E/DX2 ! ! R63 R(50,59) 1.4705 estimate D2E/DX2 ! ! R64 R(58,63) 1.4287 estimate D2E/DX2 ! ! R65 R(59,60) 1.0996 estimate D2E/DX2 ! ! R66 R(59,61) 1.1044 estimate D2E/DX2 ! ! R67 R(59,62) 1.1161 estimate D2E/DX2 ! ! R68 R(63,64) 1.4124 estimate D2E/DX2 ! ! R69 R(63,72) 1.4174 estimate D2E/DX2 ! ! R70 R(64,65) 1.4878 estimate D2E/DX2 ! ! R71 R(64,66) 1.4037 estimate D2E/DX2 ! ! R72 R(65,77) 1.0987 estimate D2E/DX2 ! ! R73 R(65,78) 1.1099 estimate D2E/DX2 ! ! R74 R(65,79) 1.0973 estimate D2E/DX2 ! ! R75 R(66,67) 1.0887 estimate D2E/DX2 ! ! R76 R(66,68) 1.3947 estimate D2E/DX2 ! ! R77 R(68,69) 1.09 estimate D2E/DX2 ! ! R78 R(68,70) 1.3964 estimate D2E/DX2 ! ! R79 R(70,71) 1.0887 estimate D2E/DX2 ! ! R80 R(70,72) 1.4015 estimate D2E/DX2 ! ! R81 R(72,73) 1.4913 estimate D2E/DX2 ! ! R82 R(73,74) 1.0985 estimate D2E/DX2 ! ! R83 R(73,75) 1.0976 estimate D2E/DX2 ! ! R84 R(73,76) 1.1063 estimate D2E/DX2 ! ! A1 A(51,1,52) 111.629 estimate D2E/DX2 ! ! A2 A(51,1,55) 116.1551 estimate D2E/DX2 ! ! A3 A(51,1,56) 117.4667 estimate D2E/DX2 ! ! A4 A(52,1,55) 124.787 estimate D2E/DX2 ! ! A5 A(52,1,56) 110.8232 estimate D2E/DX2 ! ! A6 A(55,1,56) 69.1594 estimate D2E/DX2 ! ! A7 A(53,2,54) 113.644 estimate D2E/DX2 ! ! A8 A(53,2,57) 121.1228 estimate D2E/DX2 ! ! A9 A(53,2,58) 107.2658 estimate D2E/DX2 ! ! A10 A(54,2,57) 117.7442 estimate D2E/DX2 ! ! A11 A(54,2,58) 119.8119 estimate D2E/DX2 ! ! A12 A(57,2,58) 69.5505 estimate D2E/DX2 ! ! A13 A(4,3,18) 120.2031 estimate D2E/DX2 ! ! A14 A(4,3,55) 119.6993 estimate D2E/DX2 ! ! A15 A(18,3,55) 120.0715 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.3765 estimate D2E/DX2 ! ! A17 A(3,4,6) 121.6766 estimate D2E/DX2 ! ! A18 A(5,4,6) 116.943 estimate D2E/DX2 ! ! A19 A(4,6,7) 118.9368 estimate D2E/DX2 ! ! A20 A(4,6,8) 119.885 estimate D2E/DX2 ! ! A21 A(7,6,8) 121.1753 estimate D2E/DX2 ! ! A22 A(6,8,9) 121.0894 estimate D2E/DX2 ! ! A23 A(6,8,10) 120.1946 estimate D2E/DX2 ! ! A24 A(9,8,10) 118.714 estimate D2E/DX2 ! ! A25 A(8,10,11) 117.409 estimate D2E/DX2 ! ! A26 A(8,10,18) 121.2922 estimate D2E/DX2 ! ! A27 A(11,10,18) 121.2984 estimate D2E/DX2 ! ! A28 A(10,11,12) 118.6135 estimate D2E/DX2 ! ! A29 A(10,11,13) 120.3942 estimate D2E/DX2 ! ! A30 A(12,11,13) 120.9922 estimate D2E/DX2 ! ! A31 A(11,13,14) 121.2111 estimate D2E/DX2 ! ! A32 A(11,13,15) 119.8429 estimate D2E/DX2 ! ! A33 A(14,13,15) 118.9431 estimate D2E/DX2 ! ! A34 A(13,15,16) 117.1516 estimate D2E/DX2 ! ! A35 A(13,15,17) 121.1867 estimate D2E/DX2 ! ! A36 A(16,15,17) 121.6473 estimate D2E/DX2 ! ! A37 A(15,17,18) 120.925 estimate D2E/DX2 ! ! A38 A(15,17,57) 118.9334 estimate D2E/DX2 ! ! A39 A(18,17,57) 120.137 estimate D2E/DX2 ! ! A40 A(3,18,10) 116.7115 estimate D2E/DX2 ! ! A41 A(3,18,17) 126.9558 estimate D2E/DX2 ! ! A42 A(10,18,17) 116.3313 estimate D2E/DX2 ! ! A43 A(20,19,55) 126.2656 estimate D2E/DX2 ! ! A44 A(20,19,56) 129.4653 estimate D2E/DX2 ! ! A45 A(55,19,56) 104.1936 estimate D2E/DX2 ! ! A46 A(19,20,21) 109.1522 estimate D2E/DX2 ! ! A47 A(19,20,25) 107.6614 estimate D2E/DX2 ! ! A48 A(19,20,29) 110.7529 estimate D2E/DX2 ! ! A49 A(21,20,25) 109.3825 estimate D2E/DX2 ! ! A50 A(21,20,29) 109.0935 estimate D2E/DX2 ! ! A51 A(25,20,29) 110.7664 estimate D2E/DX2 ! ! A52 A(20,21,22) 111.5662 estimate D2E/DX2 ! ! A53 A(20,21,23) 112.7201 estimate D2E/DX2 ! ! A54 A(20,21,24) 110.7453 estimate D2E/DX2 ! ! A55 A(22,21,23) 108.0983 estimate D2E/DX2 ! ! A56 A(22,21,24) 106.5441 estimate D2E/DX2 ! ! A57 A(23,21,24) 106.8584 estimate D2E/DX2 ! ! A58 A(20,25,26) 110.6038 estimate D2E/DX2 ! ! A59 A(20,25,27) 112.1135 estimate D2E/DX2 ! ! A60 A(20,25,28) 111.8183 estimate D2E/DX2 ! ! A61 A(26,25,27) 106.9166 estimate D2E/DX2 ! ! A62 A(26,25,28) 106.8439 estimate D2E/DX2 ! ! A63 A(27,25,28) 108.2791 estimate D2E/DX2 ! ! A64 A(20,29,30) 113.221 estimate D2E/DX2 ! ! A65 A(20,29,31) 111.6762 estimate D2E/DX2 ! ! A66 A(20,29,32) 111.2728 estimate D2E/DX2 ! ! A67 A(30,29,31) 106.6644 estimate D2E/DX2 ! ! A68 A(30,29,32) 106.9548 estimate D2E/DX2 ! ! A69 A(31,29,32) 106.671 estimate D2E/DX2 ! ! A70 A(34,33,41) 120.8783 estimate D2E/DX2 ! ! A71 A(34,33,56) 116.8285 estimate D2E/DX2 ! ! A72 A(41,33,56) 122.1098 estimate D2E/DX2 ! ! A73 A(33,34,35) 118.8171 estimate D2E/DX2 ! ! A74 A(33,34,42) 121.3909 estimate D2E/DX2 ! ! A75 A(35,34,42) 119.766 estimate D2E/DX2 ! ! A76 A(34,35,36) 119.7632 estimate D2E/DX2 ! ! A77 A(34,35,37) 120.5283 estimate D2E/DX2 ! ! A78 A(36,35,37) 119.7045 estimate D2E/DX2 ! ! A79 A(35,37,38) 119.7362 estimate D2E/DX2 ! ! A80 A(35,37,39) 120.3446 estimate D2E/DX2 ! ! A81 A(38,37,39) 119.9157 estimate D2E/DX2 ! ! A82 A(37,39,40) 119.8422 estimate D2E/DX2 ! ! A83 A(37,39,41) 120.7973 estimate D2E/DX2 ! ! A84 A(40,39,41) 119.3568 estimate D2E/DX2 ! ! A85 A(33,41,39) 118.5556 estimate D2E/DX2 ! ! A86 A(33,41,46) 122.4974 estimate D2E/DX2 ! ! A87 A(39,41,46) 118.924 estimate D2E/DX2 ! ! A88 A(34,42,43) 113.1431 estimate D2E/DX2 ! ! A89 A(34,42,44) 112.7921 estimate D2E/DX2 ! ! A90 A(34,42,45) 110.438 estimate D2E/DX2 ! ! A91 A(43,42,44) 107.187 estimate D2E/DX2 ! ! A92 A(43,42,45) 106.1833 estimate D2E/DX2 ! ! A93 A(44,42,45) 106.6711 estimate D2E/DX2 ! ! A94 A(41,46,47) 112.7408 estimate D2E/DX2 ! ! A95 A(41,46,48) 113.9345 estimate D2E/DX2 ! ! A96 A(41,46,49) 110.1658 estimate D2E/DX2 ! ! A97 A(47,46,48) 107.0626 estimate D2E/DX2 ! ! A98 A(47,46,49) 107.1837 estimate D2E/DX2 ! ! A99 A(48,46,49) 105.2708 estimate D2E/DX2 ! ! A100 A(57,50,58) 105.3057 estimate D2E/DX2 ! ! A101 A(57,50,59) 124.0329 estimate D2E/DX2 ! ! A102 A(58,50,59) 130.5441 estimate D2E/DX2 ! ! A103 A(1,55,3) 112.2934 estimate D2E/DX2 ! ! A104 A(1,55,19) 92.1784 estimate D2E/DX2 ! ! A105 A(3,55,19) 120.9525 estimate D2E/DX2 ! ! A106 A(1,56,19) 94.3444 estimate D2E/DX2 ! ! A107 A(1,56,33) 131.8097 estimate D2E/DX2 ! ! A108 A(19,56,33) 133.4308 estimate D2E/DX2 ! ! A109 A(2,57,17) 115.0515 estimate D2E/DX2 ! ! A110 A(2,57,50) 91.715 estimate D2E/DX2 ! ! A111 A(17,57,50) 119.4276 estimate D2E/DX2 ! ! A112 A(2,58,50) 92.9623 estimate D2E/DX2 ! ! A113 A(2,58,63) 133.7745 estimate D2E/DX2 ! ! A114 A(50,58,63) 132.0064 estimate D2E/DX2 ! ! A115 A(50,59,60) 113.4349 estimate D2E/DX2 ! ! A116 A(50,59,61) 112.7104 estimate D2E/DX2 ! ! A117 A(50,59,62) 109.7503 estimate D2E/DX2 ! ! A118 A(60,59,61) 108.2244 estimate D2E/DX2 ! ! A119 A(60,59,62) 107.5759 estimate D2E/DX2 ! ! A120 A(61,59,62) 104.6605 estimate D2E/DX2 ! ! A121 A(58,63,64) 122.2423 estimate D2E/DX2 ! ! A122 A(58,63,72) 116.7151 estimate D2E/DX2 ! ! A123 A(64,63,72) 120.965 estimate D2E/DX2 ! ! A124 A(63,64,65) 121.419 estimate D2E/DX2 ! ! A125 A(63,64,66) 118.6873 estimate D2E/DX2 ! ! A126 A(65,64,66) 119.891 estimate D2E/DX2 ! ! A127 A(64,65,77) 112.0636 estimate D2E/DX2 ! ! A128 A(64,65,78) 111.2042 estimate D2E/DX2 ! ! A129 A(64,65,79) 112.9594 estimate D2E/DX2 ! ! A130 A(77,65,78) 106.9604 estimate D2E/DX2 ! ! A131 A(77,65,79) 107.0469 estimate D2E/DX2 ! ! A132 A(78,65,79) 106.2214 estimate D2E/DX2 ! ! A133 A(64,66,67) 119.5575 estimate D2E/DX2 ! ! A134 A(64,66,68) 120.6483 estimate D2E/DX2 ! ! A135 A(67,66,68) 119.7926 estimate D2E/DX2 ! ! A136 A(66,68,69) 119.8361 estimate D2E/DX2 ! ! A137 A(66,68,70) 120.4111 estimate D2E/DX2 ! ! A138 A(69,68,70) 119.7523 estimate D2E/DX2 ! ! A139 A(68,70,71) 119.7376 estimate D2E/DX2 ! ! A140 A(68,70,72) 120.5883 estimate D2E/DX2 ! ! A141 A(71,70,72) 119.6729 estimate D2E/DX2 ! ! A142 A(63,72,70) 118.6945 estimate D2E/DX2 ! ! A143 A(63,72,73) 121.5301 estimate D2E/DX2 ! ! A144 A(70,72,73) 119.7724 estimate D2E/DX2 ! ! A145 A(72,73,74) 112.8997 estimate D2E/DX2 ! ! A146 A(72,73,75) 112.6973 estimate D2E/DX2 ! ! A147 A(72,73,76) 110.8381 estimate D2E/DX2 ! ! A148 A(74,73,75) 106.9753 estimate D2E/DX2 ! ! A149 A(74,73,76) 106.3689 estimate D2E/DX2 ! ! A150 A(75,73,76) 106.6467 estimate D2E/DX2 ! ! D1 D(51,1,55,3) -11.3949 estimate D2E/DX2 ! ! D2 D(51,1,55,19) 113.4862 estimate D2E/DX2 ! ! D3 D(52,1,55,3) 135.8672 estimate D2E/DX2 ! ! D4 D(52,1,55,19) -99.2517 estimate D2E/DX2 ! ! D5 D(56,1,55,3) -122.672 estimate D2E/DX2 ! ! D6 D(56,1,55,19) 2.2091 estimate D2E/DX2 ! ! D7 D(51,1,56,19) -111.8939 estimate D2E/DX2 ! ! D8 D(51,1,56,33) 74.9158 estimate D2E/DX2 ! ! D9 D(52,1,56,19) 118.1532 estimate D2E/DX2 ! ! D10 D(52,1,56,33) -55.0371 estimate D2E/DX2 ! ! D11 D(55,1,56,19) -2.4007 estimate D2E/DX2 ! ! D12 D(55,1,56,33) -175.5909 estimate D2E/DX2 ! ! D13 D(53,2,57,17) 142.1115 estimate D2E/DX2 ! ! D14 D(53,2,57,50) -94.0689 estimate D2E/DX2 ! ! D15 D(54,2,57,17) -5.7678 estimate D2E/DX2 ! ! D16 D(54,2,57,50) 118.0518 estimate D2E/DX2 ! ! D17 D(58,2,57,17) -119.5575 estimate D2E/DX2 ! ! D18 D(58,2,57,50) 4.2621 estimate D2E/DX2 ! ! D19 D(53,2,58,50) 112.8822 estimate D2E/DX2 ! ! D20 D(53,2,58,63) -54.9739 estimate D2E/DX2 ! ! D21 D(54,2,58,50) -115.6558 estimate D2E/DX2 ! ! D22 D(54,2,58,63) 76.4881 estimate D2E/DX2 ! ! D23 D(57,2,58,50) -4.6194 estimate D2E/DX2 ! ! D24 D(57,2,58,63) -172.4755 estimate D2E/DX2 ! ! D25 D(18,3,4,5) 177.273 estimate D2E/DX2 ! ! D26 D(18,3,4,6) -1.9902 estimate D2E/DX2 ! ! D27 D(55,3,4,5) -0.8711 estimate D2E/DX2 ! ! D28 D(55,3,4,6) 179.8657 estimate D2E/DX2 ! ! D29 D(4,3,18,10) 0.6237 estimate D2E/DX2 ! ! D30 D(4,3,18,17) -178.9347 estimate D2E/DX2 ! ! D31 D(55,3,18,10) 178.7609 estimate D2E/DX2 ! ! D32 D(55,3,18,17) -0.7975 estimate D2E/DX2 ! ! D33 D(4,3,55,1) 102.5125 estimate D2E/DX2 ! ! D34 D(4,3,55,19) -4.5726 estimate D2E/DX2 ! ! D35 D(18,3,55,1) -75.6341 estimate D2E/DX2 ! ! D36 D(18,3,55,19) 177.2808 estimate D2E/DX2 ! ! D37 D(3,4,6,7) -178.9719 estimate D2E/DX2 ! ! D38 D(3,4,6,8) 1.6535 estimate D2E/DX2 ! ! D39 D(5,4,6,7) 1.7337 estimate D2E/DX2 ! ! D40 D(5,4,6,8) -177.6409 estimate D2E/DX2 ! ! D41 D(4,6,8,9) 179.5321 estimate D2E/DX2 ! ! D42 D(4,6,8,10) 0.0552 estimate D2E/DX2 ! ! D43 D(7,6,8,9) 0.1718 estimate D2E/DX2 ! ! D44 D(7,6,8,10) -179.3051 estimate D2E/DX2 ! ! D45 D(6,8,10,11) 178.408 estimate D2E/DX2 ! ! D46 D(6,8,10,18) -1.4034 estimate D2E/DX2 ! ! D47 D(9,8,10,11) -1.0812 estimate D2E/DX2 ! ! D48 D(9,8,10,18) 179.1074 estimate D2E/DX2 ! ! D49 D(8,10,11,12) -0.4978 estimate D2E/DX2 ! ! D50 D(8,10,11,13) 179.3463 estimate D2E/DX2 ! ! D51 D(18,10,11,12) 179.3136 estimate D2E/DX2 ! ! D52 D(18,10,11,13) -0.8423 estimate D2E/DX2 ! ! D53 D(8,10,18,3) 1.0419 estimate D2E/DX2 ! ! D54 D(8,10,18,17) -179.3518 estimate D2E/DX2 ! ! D55 D(11,10,18,3) -178.7622 estimate D2E/DX2 ! ! D56 D(11,10,18,17) 0.8441 estimate D2E/DX2 ! ! D57 D(10,11,13,14) -179.6999 estimate D2E/DX2 ! ! D58 D(10,11,13,15) -0.3312 estimate D2E/DX2 ! ! D59 D(12,11,13,14) 0.1404 estimate D2E/DX2 ! ! D60 D(12,11,13,15) 179.5091 estimate D2E/DX2 ! ! D61 D(11,13,15,16) -177.154 estimate D2E/DX2 ! ! D62 D(11,13,15,17) 1.49 estimate D2E/DX2 ! ! D63 D(14,13,15,16) 2.229 estimate D2E/DX2 ! ! D64 D(14,13,15,17) -179.127 estimate D2E/DX2 ! ! D65 D(13,15,17,18) -1.4696 estimate D2E/DX2 ! ! D66 D(13,15,17,57) 179.3173 estimate D2E/DX2 ! ! D67 D(16,15,17,18) 177.1131 estimate D2E/DX2 ! ! D68 D(16,15,17,57) -2.1001 estimate D2E/DX2 ! ! D69 D(15,17,18,3) 179.8556 estimate D2E/DX2 ! ! D70 D(15,17,18,10) 0.2957 estimate D2E/DX2 ! ! D71 D(57,17,18,3) -0.9407 estimate D2E/DX2 ! ! D72 D(57,17,18,10) 179.4994 estimate D2E/DX2 ! ! D73 D(15,17,57,2) 100.6868 estimate D2E/DX2 ! ! D74 D(15,17,57,50) -6.8665 estimate D2E/DX2 ! ! D75 D(18,17,57,2) -78.5327 estimate D2E/DX2 ! ! D76 D(18,17,57,50) 173.914 estimate D2E/DX2 ! ! D77 D(55,19,20,21) -124.2977 estimate D2E/DX2 ! ! D78 D(55,19,20,25) 117.0642 estimate D2E/DX2 ! ! D79 D(55,19,20,29) -4.1717 estimate D2E/DX2 ! ! D80 D(56,19,20,21) 52.0304 estimate D2E/DX2 ! ! D81 D(56,19,20,25) -66.6077 estimate D2E/DX2 ! ! D82 D(56,19,20,29) 172.1563 estimate D2E/DX2 ! ! D83 D(20,19,55,1) 173.9624 estimate D2E/DX2 ! ! D84 D(20,19,55,3) -68.2965 estimate D2E/DX2 ! ! D85 D(56,19,55,1) -3.1143 estimate D2E/DX2 ! ! D86 D(56,19,55,3) 114.6267 estimate D2E/DX2 ! ! D87 D(20,19,56,1) -173.8794 estimate D2E/DX2 ! ! D88 D(20,19,56,33) -0.8696 estimate D2E/DX2 ! ! D89 D(55,19,56,1) 3.0674 estimate D2E/DX2 ! ! D90 D(55,19,56,33) 176.0772 estimate D2E/DX2 ! ! D91 D(19,20,21,22) 56.9749 estimate D2E/DX2 ! ! D92 D(19,20,21,23) -64.8707 estimate D2E/DX2 ! ! D93 D(19,20,21,24) 175.4727 estimate D2E/DX2 ! ! D94 D(25,20,21,22) 174.533 estimate D2E/DX2 ! ! D95 D(25,20,21,23) 52.6874 estimate D2E/DX2 ! ! D96 D(25,20,21,24) -66.9693 estimate D2E/DX2 ! ! D97 D(29,20,21,22) -64.1668 estimate D2E/DX2 ! ! D98 D(29,20,21,23) 173.9876 estimate D2E/DX2 ! ! D99 D(29,20,21,24) 54.331 estimate D2E/DX2 ! ! D100 D(19,20,25,26) -178.2542 estimate D2E/DX2 ! ! D101 D(19,20,25,27) 62.5165 estimate D2E/DX2 ! ! D102 D(19,20,25,28) -59.3097 estimate D2E/DX2 ! ! D103 D(21,20,25,26) 63.2556 estimate D2E/DX2 ! ! D104 D(21,20,25,27) -55.9737 estimate D2E/DX2 ! ! D105 D(21,20,25,28) -177.7999 estimate D2E/DX2 ! ! D106 D(29,20,25,26) -57.0266 estimate D2E/DX2 ! ! D107 D(29,20,25,27) -176.256 estimate D2E/DX2 ! ! D108 D(29,20,25,28) 61.9178 estimate D2E/DX2 ! ! D109 D(19,20,29,30) 57.6981 estimate D2E/DX2 ! ! D110 D(19,20,29,31) -62.7205 estimate D2E/DX2 ! ! D111 D(19,20,29,32) 178.1998 estimate D2E/DX2 ! ! D112 D(21,20,29,30) 177.8591 estimate D2E/DX2 ! ! D113 D(21,20,29,31) 57.4405 estimate D2E/DX2 ! ! D114 D(21,20,29,32) -61.6392 estimate D2E/DX2 ! ! D115 D(25,20,29,30) -61.6864 estimate D2E/DX2 ! ! D116 D(25,20,29,31) 177.8949 estimate D2E/DX2 ! ! D117 D(25,20,29,32) 58.8152 estimate D2E/DX2 ! ! D118 D(41,33,34,35) 3.1531 estimate D2E/DX2 ! ! D119 D(41,33,34,42) -174.9912 estimate D2E/DX2 ! ! D120 D(56,33,34,35) 178.3338 estimate D2E/DX2 ! ! D121 D(56,33,34,42) 0.1894 estimate D2E/DX2 ! ! D122 D(34,33,41,39) -3.0888 estimate D2E/DX2 ! ! D123 D(34,33,41,46) 175.1485 estimate D2E/DX2 ! ! D124 D(56,33,41,39) -178.011 estimate D2E/DX2 ! ! D125 D(56,33,41,46) 0.2264 estimate D2E/DX2 ! ! D126 D(34,33,56,1) -91.6582 estimate D2E/DX2 ! ! D127 D(34,33,56,19) 97.7117 estimate D2E/DX2 ! ! D128 D(41,33,56,1) 83.4585 estimate D2E/DX2 ! ! D129 D(41,33,56,19) -87.1716 estimate D2E/DX2 ! ! D130 D(33,34,35,36) 179.5419 estimate D2E/DX2 ! ! D131 D(33,34,35,37) -1.1874 estimate D2E/DX2 ! ! D132 D(42,34,35,36) -2.2829 estimate D2E/DX2 ! ! D133 D(42,34,35,37) 176.9878 estimate D2E/DX2 ! ! D134 D(33,34,42,43) -46.0902 estimate D2E/DX2 ! ! D135 D(33,34,42,44) -167.9723 estimate D2E/DX2 ! ! D136 D(33,34,42,45) 72.7747 estimate D2E/DX2 ! ! D137 D(35,34,42,43) 135.7828 estimate D2E/DX2 ! ! D138 D(35,34,42,44) 13.9007 estimate D2E/DX2 ! ! D139 D(35,34,42,45) -105.3523 estimate D2E/DX2 ! ! D140 D(34,35,37,38) 179.8806 estimate D2E/DX2 ! ! D141 D(34,35,37,39) -0.7894 estimate D2E/DX2 ! ! D142 D(36,35,37,38) -0.8483 estimate D2E/DX2 ! ! D143 D(36,35,37,39) 178.4817 estimate D2E/DX2 ! ! D144 D(35,37,39,40) -178.4484 estimate D2E/DX2 ! ! D145 D(35,37,39,41) 0.8498 estimate D2E/DX2 ! ! D146 D(38,37,39,40) 0.8804 estimate D2E/DX2 ! ! D147 D(38,37,39,41) -179.8214 estimate D2E/DX2 ! ! D148 D(37,39,41,33) 1.0758 estimate D2E/DX2 ! ! D149 D(37,39,41,46) -177.2257 estimate D2E/DX2 ! ! D150 D(40,39,41,33) -179.6226 estimate D2E/DX2 ! ! D151 D(40,39,41,46) 2.0759 estimate D2E/DX2 ! ! D152 D(33,41,46,47) 146.3264 estimate D2E/DX2 ! ! D153 D(33,41,46,48) 24.042 estimate D2E/DX2 ! ! D154 D(33,41,46,49) -93.9914 estimate D2E/DX2 ! ! D155 D(39,41,46,47) -35.4425 estimate D2E/DX2 ! ! D156 D(39,41,46,48) -157.7269 estimate D2E/DX2 ! ! D157 D(39,41,46,49) 84.2397 estimate D2E/DX2 ! ! D158 D(58,50,57,2) -6.0976 estimate D2E/DX2 ! ! D159 D(58,50,57,17) 114.1187 estimate D2E/DX2 ! ! D160 D(59,50,57,2) 170.3272 estimate D2E/DX2 ! ! D161 D(59,50,57,17) -69.4565 estimate D2E/DX2 ! ! D162 D(57,50,58,2) 5.941 estimate D2E/DX2 ! ! D163 D(57,50,58,63) 174.1453 estimate D2E/DX2 ! ! D164 D(59,50,58,2) -170.1596 estimate D2E/DX2 ! ! D165 D(59,50,58,63) -1.9553 estimate D2E/DX2 ! ! D166 D(57,50,59,60) 170.9227 estimate D2E/DX2 ! ! D167 D(57,50,59,61) 47.4927 estimate D2E/DX2 ! ! D168 D(57,50,59,62) -68.7247 estimate D2E/DX2 ! ! D169 D(58,50,59,60) -13.617 estimate D2E/DX2 ! ! D170 D(58,50,59,61) -137.047 estimate D2E/DX2 ! ! D171 D(58,50,59,62) 106.7356 estimate D2E/DX2 ! ! D172 D(2,58,63,64) 93.7855 estimate D2E/DX2 ! ! D173 D(2,58,63,72) -83.0385 estimate D2E/DX2 ! ! D174 D(50,58,63,64) -69.7913 estimate D2E/DX2 ! ! D175 D(50,58,63,72) 113.3846 estimate D2E/DX2 ! ! D176 D(58,63,64,65) 1.8244 estimate D2E/DX2 ! ! D177 D(58,63,64,66) -177.5708 estimate D2E/DX2 ! ! D178 D(72,63,64,65) 178.5158 estimate D2E/DX2 ! ! D179 D(72,63,64,66) -0.8794 estimate D2E/DX2 ! ! D180 D(58,63,72,70) 177.6893 estimate D2E/DX2 ! ! D181 D(58,63,72,73) -1.6681 estimate D2E/DX2 ! ! D182 D(64,63,72,70) 0.8219 estimate D2E/DX2 ! ! D183 D(64,63,72,73) -178.5354 estimate D2E/DX2 ! ! D184 D(63,64,65,77) 63.6773 estimate D2E/DX2 ! ! D185 D(63,64,65,78) -55.9836 estimate D2E/DX2 ! ! D186 D(63,64,65,79) -175.309 estimate D2E/DX2 ! ! D187 D(66,64,65,77) -116.9346 estimate D2E/DX2 ! ! D188 D(66,64,65,78) 123.4044 estimate D2E/DX2 ! ! D189 D(66,64,65,79) 4.0791 estimate D2E/DX2 ! ! D190 D(63,64,66,67) 179.9479 estimate D2E/DX2 ! ! D191 D(63,64,66,68) 0.4211 estimate D2E/DX2 ! ! D192 D(65,64,66,67) 0.5432 estimate D2E/DX2 ! ! D193 D(65,64,66,68) -178.9835 estimate D2E/DX2 ! ! D194 D(64,66,68,69) 179.8345 estimate D2E/DX2 ! ! D195 D(64,66,68,70) 0.0849 estimate D2E/DX2 ! ! D196 D(67,66,68,69) 0.3088 estimate D2E/DX2 ! ! D197 D(67,66,68,70) -179.4408 estimate D2E/DX2 ! ! D198 D(66,68,70,71) 179.4588 estimate D2E/DX2 ! ! D199 D(66,68,70,72) -0.1445 estimate D2E/DX2 ! ! D200 D(69,68,70,71) -0.291 estimate D2E/DX2 ! ! D201 D(69,68,70,72) -179.8943 estimate D2E/DX2 ! ! D202 D(68,70,72,63) -0.3032 estimate D2E/DX2 ! ! D203 D(68,70,72,73) 179.0657 estimate D2E/DX2 ! ! D204 D(71,70,72,63) -179.9067 estimate D2E/DX2 ! ! D205 D(71,70,72,73) -0.5378 estimate D2E/DX2 ! ! D206 D(63,72,73,74) -42.6007 estimate D2E/DX2 ! ! D207 D(63,72,73,75) -163.9476 estimate D2E/DX2 ! ! D208 D(63,72,73,76) 76.6166 estimate D2E/DX2 ! ! D209 D(70,72,73,74) 138.0488 estimate D2E/DX2 ! ! D210 D(70,72,73,75) 16.7019 estimate D2E/DX2 ! ! D211 D(70,72,73,76) -102.7339 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 455 maximum allowed number of steps= 474. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 04:36:02 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.725888 -0.058018 -0.961735 2 13 0 1.987589 0.143303 0.692339 3 6 0 -1.029877 2.277114 0.409978 4 6 0 -2.017980 3.076624 0.973576 5 1 0 -2.840762 2.644547 1.545941 6 6 0 -2.013092 4.481169 0.820091 7 1 0 -2.800354 5.066334 1.295238 8 6 0 -1.036291 5.082208 0.072935 9 1 0 -1.018086 6.161056 -0.064378 10 6 0 -0.021870 4.292755 -0.553417 11 6 0 0.949057 4.978757 -1.348669 12 1 0 0.870871 6.059254 -1.449153 13 6 0 1.955057 4.284421 -1.965122 14 1 0 2.704748 4.794202 -2.570183 15 6 0 2.039607 2.882034 -1.809654 16 1 0 2.881568 2.381311 -2.278425 17 6 0 1.097441 2.181781 -1.062463 18 6 0 0.017863 2.871694 -0.394178 19 6 0 -2.079009 0.249044 1.442251 20 6 0 -2.177240 0.375502 2.966721 21 6 0 -2.179941 -1.027772 3.589395 22 1 0 -1.286537 -1.601582 3.297984 23 1 0 -3.064685 -1.611743 3.312787 24 1 0 -2.168585 -0.966921 4.684434 25 6 0 -3.505397 1.081073 3.292011 26 1 0 -3.611174 1.224853 4.374485 27 1 0 -4.374249 0.498832 2.960914 28 1 0 -3.562332 2.079428 2.830387 29 6 0 -0.990927 1.168074 3.523011 30 1 0 -0.902551 2.173158 3.092958 31 1 0 -0.034757 0.657326 3.330980 32 1 0 -1.069106 1.290932 4.608954 33 6 0 -3.922320 -1.369878 0.781388 34 6 0 -5.221979 -0.837893 0.578366 35 6 0 -6.327181 -1.687454 0.710197 36 1 0 -7.331665 -1.293846 0.565162 37 6 0 -6.150485 -3.040425 1.011633 38 1 0 -7.019986 -3.689683 1.113227 39 6 0 -4.869474 -3.565024 1.168819 40 1 0 -4.740289 -4.625691 1.378628 41 6 0 -3.735070 -2.743633 1.045439 42 6 0 -5.426025 0.587930 0.190157 43 1 0 -4.825911 1.287270 0.785969 44 1 0 -6.472920 0.905775 0.274341 45 1 0 -5.129230 0.747811 -0.865111 46 6 0 -2.385664 -3.358791 1.159430 47 1 0 -2.353246 -4.177605 1.888158 48 1 0 -1.591283 -2.646369 1.437683 49 1 0 -2.073350 -3.777066 0.183513 50 6 0 2.225372 0.071018 -1.728742 51 53 0 -2.766035 1.402987 -2.773885 52 53 0 -0.692578 -2.188393 -1.943210 53 53 0 1.131162 -1.983382 1.835228 54 53 0 2.872486 1.886564 2.315240 55 7 0 -1.074560 0.858954 0.594564 56 7 0 -2.823073 -0.474235 0.600263 57 7 0 1.221081 0.761671 -0.949068 58 7 0 3.090224 -0.418820 -0.835460 59 6 0 2.170882 -0.082538 -3.190226 60 1 0 3.094370 -0.495468 -3.621310 61 1 0 1.940242 0.864125 -3.710101 62 1 0 1.334227 -0.767664 -3.466548 63 6 0 4.223899 -1.277206 -0.973444 64 6 0 4.098001 -2.644195 -1.305510 65 6 0 2.769247 -3.258780 -1.570404 66 6 0 5.258433 -3.431292 -1.371271 67 1 0 5.177701 -4.486886 -1.625128 68 6 0 6.509951 -2.876311 -1.105225 69 1 0 7.402087 -3.500327 -1.157494 70 6 0 6.627217 -1.526603 -0.766964 71 1 0 7.608609 -1.106855 -0.552837 72 6 0 5.491500 -0.708746 -0.692465 73 6 0 5.635461 0.725222 -0.309160 74 1 0 5.009649 1.394519 -0.915012 75 1 0 6.668525 1.085506 -0.397213 76 1 0 5.333223 0.883532 0.743210 77 1 0 2.281919 -2.823524 -2.453667 78 1 0 2.079808 -3.109244 -0.713610 79 1 0 2.823876 -4.342393 -1.734394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573087 0.0393891 0.0361635 Leave Link 202 at Sun Oct 29 04:36:02 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 6 8 10 11 13 15 Centers: 17 18 19 20 21 25 29 33 34 35 Centers: 37 39 41 42 46 50 59 63 64 65 Centers: 66 68 70 72 73 5 7 9 12 14 Centers: 16 22 23 24 26 27 28 30 31 32 Centers: 36 38 40 43 44 45 47 48 49 60 Centers: 61 62 67 69 71 74 75 76 77 78 Centers: 79 55 56 57 58 6-31g** **** Centers: 51 52 53 54 LANL2DZ **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 52 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 53 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 54 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 55 7 No pseudopotential on this center. 56 7 No pseudopotential on this center. 57 7 No pseudopotential on this center. 58 7 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 6 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 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. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5557.3245361732 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2712778404 Hartrees. Nuclear repulsion after empirical dispersion term = 5557.0532583328 Hartrees. Leave Link 301 at Sun Oct 29 04:36:02 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28917 LenP2D= 84929. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.35D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 778 776 776 778 778 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 04:36:05 2023, MaxMem= 1073741824 cpu: 24.7 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 04:36:05 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.93604357335 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sun Oct 29 04:36:13 2023, MaxMem= 1073741824 cpu: 61.6 elap: 7.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2028.23589670683 DIIS: error= 1.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2028.23589670683 IErMin= 1 ErrMin= 1.81D-02 ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-01 BMatP= 8.97D-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= 0.145 Goal= None Shift= 0.000 GapD= 0.145 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.18D-03 MaxDP=2.34D-01 OVMax= 6.03D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.57D-03 CP: 9.80D-01 E= -2028.59744886693 Delta-E= -0.361552160098 Rises=F Damp=T DIIS: error= 5.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2028.59744886693 IErMin= 2 ErrMin= 5.83D-03 ErrMax= 5.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-02 BMatP= 8.97D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 Coeff-Com: 0.118D+00 0.882D+00 Coeff-En: 0.239D+00 0.761D+00 Coeff: 0.125D+00 0.875D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=5.64D-02 DE=-3.62D-01 OVMax= 5.48D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.20D-03 CP: 9.68D-01 6.84D-01 E= -2029.04183114198 Delta-E= -0.444382275048 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.04183114198 IErMin= 2 ErrMin= 5.83D-03 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 8.07D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.78D-03 MaxDP=1.87D-01 DE=-4.44D-01 OVMax= 9.20D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 1.73D-03 CP: 9.68D-01 1.45D+00 -5.20D-01 E= -2026.31567152173 Delta-E= 2.726159620247 Rises=F Damp=F DIIS: error= 3.66D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2029.04183114198 IErMin= 2 ErrMin= 5.83D-03 ErrMax= 3.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D+00 BMatP= 8.07D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.892D+00 0.108D+00 Coeff: 0.000D+00 0.000D+00 0.892D+00 0.108D+00 Gap= -0.008 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=1.55D-01 DE= 2.73D+00 OVMax= 8.62D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 7.74D-04 CP: 9.70D-01 1.07D+00 9.97D-02 1.93D-01 E= -2028.97484862722 Delta-E= -2.659177105491 Rises=F Damp=F DIIS: error= 1.39D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -2029.04183114198 IErMin= 2 ErrMin= 5.83D-03 ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-01 BMatP= 8.07D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.552D+00 0.000D+00 0.448D+00 Coeff: 0.000D+00 0.000D+00 0.552D+00 0.000D+00 0.448D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.21D-04 MaxDP=4.87D-02 DE=-2.66D+00 OVMax= 2.20D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 3.53D-04 CP: 9.71D-01 8.71D-01 5.00D-01 7.42D-02 4.45D-01 E= -2029.23099647947 Delta-E= -0.256147852248 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.23099647947 IErMin= 6 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 8.07D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: 0.434D-02 0.210D-01 0.305D+00-0.135D-01 0.278D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.421D-02 0.204D-01 0.296D+00-0.131D-01 0.270D+00 0.422D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=1.44D-02 DE=-2.56D-01 OVMax= 5.00D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 9.70D-01 8.60D-01 5.38D-01 7.22D-02 5.10D-01 CP: 4.12D-01 E= -2029.24698337844 Delta-E= -0.015986898964 Rises=F Damp=F DIIS: error= 9.46D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.24698337844 IErMin= 7 ErrMin= 9.46D-04 ErrMax= 9.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 1.70D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 Coeff-Com: 0.105D-02 0.333D-03 0.109D+00-0.685D-02 0.894D-01 0.259D+00 Coeff-Com: 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.544D-01 Coeff-En: 0.946D+00 Coeff: 0.104D-02 0.330D-03 0.108D+00-0.678D-02 0.885D-01 0.257D+00 Coeff: 0.552D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=8.29D-05 MaxDP=5.54D-03 DE=-1.60D-02 OVMax= 1.52D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 5.62D-05 CP: 9.70D-01 8.56D-01 5.50D-01 7.30D-02 4.96D-01 CP: 4.92D-01 5.76D-01 E= -2029.24832951024 Delta-E= -0.001346131808 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.24832951024 IErMin= 8 ErrMin= 7.95D-04 ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 1.80D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 Coeff-Com: 0.379D-03-0.227D-02 0.150D-01-0.103D-02-0.269D-02 0.911D-01 Coeff-Com: 0.401D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.220D+00 0.780D+00 Coeff: 0.376D-03-0.226D-02 0.149D-01-0.102D-02-0.267D-02 0.903D-01 Coeff: 0.399D+00 0.501D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=2.51D-03 DE=-1.35D-03 OVMax= 4.93D-03 Cycle 9 Pass 0 IDiag 1: RMSU= 2.11D-05 CP: 9.70D-01 8.52D-01 5.55D-01 7.14D-02 4.92D-01 CP: 4.85D-01 6.81D-01 6.10D-01 E= -2029.24882014360 Delta-E= -0.000490633362 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2029.24882014360 IErMin= 9 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 5.03D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.260D-03-0.274D-02 0.245D-02 0.107D-03-0.715D-02 0.390D-01 Coeff-Com: 0.204D+00 0.313D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D-03-0.273D-02 0.244D-02 0.107D-03-0.714D-02 0.389D-01 Coeff: 0.203D+00 0.312D+00 0.452D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=7.24D-04 DE=-4.91D-04 OVMax= 1.16D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -2029.24897966977 Delta-E= -0.000159526165 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.24897966977 IErMin= 1 ErrMin= 3.13D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=7.24D-04 DE=-1.60D-04 OVMax= 1.06D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2029.24899859328 Delta-E= -0.000018923514 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.24899859328 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D+00 0.782D+00 Coeff: 0.218D+00 0.782D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=5.52D-04 DE=-1.89D-05 OVMax= 1.30D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 7.84D-06 CP: 1.00D+00 1.01D+00 E= -2029.24899301937 Delta-E= 0.000005573910 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.24899859328 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 5.62D-06 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: -0.198D-02 0.585D+00 0.417D+00 Coeff-En: 0.000D+00 0.623D+00 0.377D+00 Coeff: -0.980D-03 0.604D+00 0.397D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=3.25D-04 DE= 5.57D-06 OVMax= 7.42D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 1.01D+00 4.63D-01 E= -2029.24900432714 Delta-E= -0.000011307764 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.24900432714 IErMin= 4 ErrMin= 9.37D-06 ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02 0.385D+00 0.253D+00 0.366D+00 Coeff: -0.330D-02 0.385D+00 0.253D+00 0.366D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=4.73D-05 DE=-1.13D-05 OVMax= 8.62D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 1.00D+00 1.01D+00 4.25D-01 5.22D-01 E= -2029.24900446306 Delta-E= -0.000000135921 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.24900446306 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.183D+00 0.116D+00 0.229D+00 0.474D+00 Coeff: -0.184D-02 0.183D+00 0.116D+00 0.229D+00 0.474D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=9.01D-06 DE=-1.36D-07 OVMax= 3.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.01D+00 4.26D-01 5.79D-01 7.08D-01 E= -2029.24900446902 Delta-E= -0.000000005957 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.24900446902 IErMin= 6 ErrMin= 5.31D-07 ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-03 0.631D-01 0.391D-01 0.891D-01 0.290D+00 0.519D+00 Coeff: -0.702D-03 0.631D-01 0.391D-01 0.891D-01 0.290D+00 0.519D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=2.72D-06 DE=-5.96D-09 OVMax= 8.16D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.01D+00 4.25D-01 5.81D-01 7.50D-01 CP: 8.10D-01 E= -2029.24900446959 Delta-E= -0.000000000569 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.24900446959 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 5.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.106D-01 0.636D-02 0.169D-01 0.111D+00 0.293D+00 Coeff-Com: 0.562D+00 Coeff: -0.146D-03 0.106D-01 0.636D-02 0.169D-01 0.111D+00 0.293D+00 Coeff: 0.562D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.49D-06 DE=-5.69D-10 OVMax= 3.98D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.01D+00 4.25D-01 5.81D-01 7.60D-01 CP: 8.70D-01 8.70D-01 E= -2029.24900446964 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.24900446964 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 6.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-04-0.770D-02-0.479D-02-0.117D-01 0.617D-02 0.615D-01 Coeff-Com: 0.394D+00 0.562D+00 Coeff: 0.666D-04-0.770D-02-0.479D-02-0.117D-01 0.617D-02 0.615D-01 Coeff: 0.394D+00 0.562D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=5.31D-07 DE=-5.55D-11 OVMax= 3.05D-06 SCF Done: E(RB3LYP) = -2029.24900447 A.U. after 17 cycles NFock= 17 Conv=0.99D-08 -V/T= 2.0229 KE= 1.983805407478D+03 PE=-1.582990578823D+04 EE= 6.259798117952D+03 Leave Link 502 at Sun Oct 29 04:40:37 2023, MaxMem= 1073741824 cpu: 2105.9 elap: 263.9 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.08826 -56.08456 -14.38403 -14.37829 -14.34825 Alpha occ. eigenvalues -- -14.34693 -10.32367 -10.31726 -10.24305 -10.24246 Alpha occ. eigenvalues -- -10.23367 -10.23349 -10.23324 -10.21880 -10.20669 Alpha occ. eigenvalues -- -10.20539 -10.20484 -10.20406 -10.20334 -10.20034 Alpha occ. eigenvalues -- -10.19498 -10.19193 -10.19099 -10.19076 -10.19058 Alpha occ. eigenvalues -- -10.18986 -10.18945 -10.18903 -10.18861 -10.18799 Alpha occ. eigenvalues -- -10.18714 -10.18407 -10.18372 -10.18280 -10.18279 Alpha occ. eigenvalues -- -10.18184 -10.17694 -10.17669 -10.17267 -4.17720 Alpha occ. eigenvalues -- -4.17359 -2.73065 -2.73040 -2.72901 -2.72703 Alpha occ. eigenvalues -- -2.72683 -2.72534 -0.99872 -0.99443 -0.91793 Alpha occ. eigenvalues -- -0.90288 -0.87021 -0.85578 -0.84642 -0.83788 Alpha occ. eigenvalues -- -0.81425 -0.79253 -0.79087 -0.78595 -0.76947 Alpha occ. eigenvalues -- -0.76005 -0.74916 -0.74537 -0.71977 -0.70766 Alpha occ. eigenvalues -- -0.70364 -0.69670 -0.69276 -0.68357 -0.68127 Alpha occ. eigenvalues -- -0.66662 -0.66280 -0.65429 -0.65220 -0.64946 Alpha occ. eigenvalues -- -0.64351 -0.62376 -0.62172 -0.61167 -0.58778 Alpha occ. eigenvalues -- -0.58447 -0.58300 -0.56300 -0.54977 -0.53509 Alpha occ. eigenvalues -- -0.53077 -0.52516 -0.51441 -0.51115 -0.49436 Alpha occ. eigenvalues -- -0.49195 -0.48807 -0.47983 -0.47844 -0.46982 Alpha occ. eigenvalues -- -0.46712 -0.45502 -0.45397 -0.44678 -0.44297 Alpha occ. eigenvalues -- -0.43996 -0.43694 -0.43339 -0.43088 -0.42712 Alpha occ. eigenvalues -- -0.42488 -0.42230 -0.42021 -0.41480 -0.41376 Alpha occ. eigenvalues -- -0.41094 -0.41002 -0.40664 -0.40612 -0.40416 Alpha occ. eigenvalues -- -0.40161 -0.39312 -0.39019 -0.38545 -0.38336 Alpha occ. eigenvalues -- -0.37920 -0.37526 -0.37360 -0.37217 -0.36928 Alpha occ. eigenvalues -- -0.36411 -0.35816 -0.35528 -0.35449 -0.35255 Alpha occ. eigenvalues -- -0.35091 -0.34781 -0.34676 -0.34135 -0.34011 Alpha occ. eigenvalues -- -0.33796 -0.33240 -0.32748 -0.31871 -0.30261 Alpha occ. eigenvalues -- -0.29886 -0.29174 -0.28983 -0.27244 -0.26475 Alpha occ. eigenvalues -- -0.26323 -0.25858 -0.25740 -0.25568 -0.25088 Alpha occ. eigenvalues -- -0.24861 -0.24478 -0.24413 -0.24221 -0.24096 Alpha occ. eigenvalues -- -0.23797 -0.23290 -0.19657 Alpha virt. eigenvalues -- -0.07277 -0.06076 -0.03214 -0.02186 -0.01913 Alpha virt. eigenvalues -- -0.01708 -0.00819 -0.00705 -0.00484 -0.00381 Alpha virt. eigenvalues -- 0.02692 0.03092 0.03929 0.06744 0.07228 Alpha virt. eigenvalues -- 0.07563 0.08169 0.08602 0.09300 0.09379 Alpha virt. eigenvalues -- 0.09558 0.09657 0.10240 0.10993 0.11381 Alpha virt. eigenvalues -- 0.11513 0.11779 0.12487 0.12702 0.13115 Alpha virt. eigenvalues -- 0.13198 0.13817 0.13966 0.14126 0.14510 Alpha virt. eigenvalues -- 0.14678 0.14903 0.15553 0.15694 0.16005 Alpha virt. eigenvalues -- 0.16230 0.16660 0.17023 0.17196 0.17324 Alpha virt. eigenvalues -- 0.17550 0.17668 0.18073 0.18237 0.18533 Alpha virt. eigenvalues -- 0.18850 0.19076 0.19290 0.19665 0.20343 Alpha virt. eigenvalues -- 0.20650 0.20929 0.21233 0.21648 0.21987 Alpha virt. eigenvalues -- 0.22184 0.22624 0.23196 0.23362 0.23918 Alpha virt. eigenvalues -- 0.24429 0.24493 0.24821 0.24892 0.25030 Alpha virt. eigenvalues -- 0.25409 0.25540 0.26208 0.26789 0.26996 Alpha virt. eigenvalues -- 0.27989 0.29635 0.29923 0.30950 0.31124 Alpha virt. eigenvalues -- 0.32114 0.32473 0.32632 0.33207 0.33361 Alpha virt. eigenvalues -- 0.33517 0.34038 0.34372 0.34466 0.34754 Alpha virt. eigenvalues -- 0.35209 0.35543 0.35846 0.36578 0.36870 Alpha virt. eigenvalues -- 0.37401 0.38017 0.38673 0.39430 0.40363 Alpha virt. eigenvalues -- 0.40526 0.42103 0.43009 0.43951 0.44552 Alpha virt. eigenvalues -- 0.45162 0.45308 0.45703 0.46335 0.47131 Alpha virt. eigenvalues -- 0.47597 0.48569 0.48651 0.48865 0.49415 Alpha virt. eigenvalues -- 0.49991 0.50777 0.50902 0.51306 0.51603 Alpha virt. eigenvalues -- 0.52128 0.52544 0.53187 0.53775 0.53981 Alpha virt. eigenvalues -- 0.54254 0.54426 0.54696 0.54983 0.55261 Alpha virt. eigenvalues -- 0.55646 0.55942 0.56370 0.56450 0.56817 Alpha virt. eigenvalues -- 0.57091 0.57574 0.57931 0.58475 0.58876 Alpha virt. eigenvalues -- 0.58982 0.59171 0.59606 0.59956 0.60388 Alpha virt. eigenvalues -- 0.60658 0.60828 0.61042 0.61221 0.61299 Alpha virt. eigenvalues -- 0.61599 0.61695 0.61893 0.62254 0.62355 Alpha virt. eigenvalues -- 0.62615 0.63041 0.63576 0.63813 0.63857 Alpha virt. eigenvalues -- 0.64303 0.64705 0.65029 0.66556 0.66908 Alpha virt. eigenvalues -- 0.67065 0.67162 0.67560 0.67846 0.68477 Alpha virt. eigenvalues -- 0.69045 0.69386 0.69974 0.70338 0.70442 Alpha virt. eigenvalues -- 0.71575 0.71978 0.72201 0.72716 0.72840 Alpha virt. eigenvalues -- 0.73596 0.74024 0.74399 0.74886 0.75301 Alpha virt. eigenvalues -- 0.75475 0.76294 0.76755 0.77538 0.78153 Alpha virt. eigenvalues -- 0.78298 0.78961 0.80609 0.80653 0.80756 Alpha virt. eigenvalues -- 0.80959 0.81221 0.81473 0.81769 0.81944 Alpha virt. eigenvalues -- 0.82216 0.82577 0.82831 0.83124 0.84036 Alpha virt. eigenvalues -- 0.84368 0.84554 0.85001 0.85688 0.85882 Alpha virt. eigenvalues -- 0.86167 0.86546 0.86731 0.86857 0.87018 Alpha virt. eigenvalues -- 0.87509 0.87865 0.88067 0.88688 0.89552 Alpha virt. eigenvalues -- 0.89780 0.90180 0.90341 0.91077 0.91187 Alpha virt. eigenvalues -- 0.92019 0.92273 0.92773 0.93547 0.93914 Alpha virt. eigenvalues -- 0.94682 0.95169 0.95466 0.95766 0.96161 Alpha virt. eigenvalues -- 0.96422 0.96913 0.97273 0.97588 0.97968 Alpha virt. eigenvalues -- 0.98584 0.99115 0.99758 1.00635 1.01051 Alpha virt. eigenvalues -- 1.01542 1.01725 1.02605 1.02674 1.03456 Alpha virt. eigenvalues -- 1.03966 1.04599 1.04973 1.05302 1.06478 Alpha virt. eigenvalues -- 1.06772 1.07710 1.08365 1.09155 1.10051 Alpha virt. eigenvalues -- 1.10395 1.11534 1.11826 1.12152 1.13784 Alpha virt. eigenvalues -- 1.14883 1.15248 1.15566 1.17163 1.18443 Alpha virt. eigenvalues -- 1.18923 1.19621 1.19999 1.20371 1.20972 Alpha virt. eigenvalues -- 1.21446 1.22751 1.23465 1.23672 1.24225 Alpha virt. eigenvalues -- 1.24410 1.25330 1.25963 1.26378 1.27275 Alpha virt. eigenvalues -- 1.27861 1.28696 1.29160 1.30420 1.30658 Alpha virt. eigenvalues -- 1.32097 1.32321 1.32664 1.33357 1.34365 Alpha virt. eigenvalues -- 1.35239 1.36617 1.36760 1.37832 1.38141 Alpha virt. eigenvalues -- 1.38185 1.38612 1.39019 1.39508 1.40500 Alpha virt. eigenvalues -- 1.40688 1.40950 1.41111 1.42002 1.42473 Alpha virt. eigenvalues -- 1.42773 1.43580 1.44850 1.46895 1.49199 Alpha virt. eigenvalues -- 1.49674 1.50692 1.50761 1.52377 1.53069 Alpha virt. eigenvalues -- 1.54294 1.55410 1.56599 1.56857 1.58095 Alpha virt. eigenvalues -- 1.59360 1.61203 1.62727 1.63619 1.65099 Alpha virt. eigenvalues -- 1.65730 1.67442 1.68375 1.70616 1.71121 Alpha virt. eigenvalues -- 1.72183 1.72391 1.72596 1.73234 1.73749 Alpha virt. eigenvalues -- 1.74097 1.74219 1.75289 1.75853 1.76498 Alpha virt. eigenvalues -- 1.76988 1.77244 1.77598 1.78347 1.79221 Alpha virt. eigenvalues -- 1.80116 1.80923 1.81431 1.81790 1.82847 Alpha virt. eigenvalues -- 1.84222 1.84481 1.84662 1.85224 1.85364 Alpha virt. eigenvalues -- 1.85918 1.86150 1.86505 1.86579 1.87051 Alpha virt. eigenvalues -- 1.87727 1.88124 1.88866 1.89392 1.90392 Alpha virt. eigenvalues -- 1.90585 1.91214 1.91729 1.92250 1.92566 Alpha virt. eigenvalues -- 1.93129 1.93346 1.94256 1.95476 1.96040 Alpha virt. eigenvalues -- 1.96449 1.97017 1.97252 1.97449 1.98150 Alpha virt. eigenvalues -- 1.98483 1.99167 1.99773 2.00083 2.00261 Alpha virt. eigenvalues -- 2.00585 2.01012 2.01563 2.01774 2.02319 Alpha virt. eigenvalues -- 2.02593 2.02816 2.03736 2.04283 2.04806 Alpha virt. eigenvalues -- 2.04906 2.05534 2.06020 2.06101 2.06552 Alpha virt. eigenvalues -- 2.06824 2.07727 2.08249 2.08601 2.09451 Alpha virt. eigenvalues -- 2.09701 2.10372 2.10580 2.10703 2.11726 Alpha virt. eigenvalues -- 2.11895 2.12068 2.12325 2.13021 2.13211 Alpha virt. eigenvalues -- 2.13832 2.14741 2.15071 2.15610 2.16248 Alpha virt. eigenvalues -- 2.17191 2.17730 2.18193 2.18647 2.19222 Alpha virt. eigenvalues -- 2.19539 2.20053 2.20504 2.21217 2.21332 Alpha virt. eigenvalues -- 2.23018 2.23380 2.24237 2.25579 2.26284 Alpha virt. eigenvalues -- 2.27156 2.27574 2.27935 2.28340 2.28847 Alpha virt. eigenvalues -- 2.29334 2.29856 2.29891 2.31536 2.31860 Alpha virt. eigenvalues -- 2.32559 2.33877 2.34079 2.34788 2.35029 Alpha virt. eigenvalues -- 2.36119 2.36706 2.37006 2.37826 2.38489 Alpha virt. eigenvalues -- 2.38539 2.38681 2.38922 2.39757 2.40895 Alpha virt. eigenvalues -- 2.41401 2.41834 2.42138 2.42799 2.43354 Alpha virt. eigenvalues -- 2.43481 2.44182 2.44370 2.44855 2.45448 Alpha virt. eigenvalues -- 2.46221 2.48074 2.48152 2.48955 2.50704 Alpha virt. eigenvalues -- 2.51752 2.52630 2.53441 2.53654 2.53888 Alpha virt. eigenvalues -- 2.54951 2.55526 2.55761 2.56013 2.56311 Alpha virt. eigenvalues -- 2.56847 2.57149 2.57746 2.58627 2.58953 Alpha virt. eigenvalues -- 2.59574 2.59936 2.60158 2.61348 2.61715 Alpha virt. eigenvalues -- 2.63076 2.63393 2.63569 2.64200 2.65842 Alpha virt. eigenvalues -- 2.66351 2.67039 2.68163 2.68274 2.69164 Alpha virt. eigenvalues -- 2.69276 2.70285 2.70913 2.71377 2.71648 Alpha virt. eigenvalues -- 2.71944 2.72314 2.72676 2.72935 2.73237 Alpha virt. eigenvalues -- 2.73482 2.74233 2.75337 2.77152 2.77630 Alpha virt. eigenvalues -- 2.78058 2.79357 2.79824 2.80594 2.81342 Alpha virt. eigenvalues -- 2.81916 2.82714 2.83657 2.83991 2.84764 Alpha virt. eigenvalues -- 2.85887 2.86444 2.86739 2.87623 2.88047 Alpha virt. eigenvalues -- 2.88082 2.88263 2.88806 2.89211 2.90768 Alpha virt. eigenvalues -- 2.93309 2.94833 2.96416 2.97463 2.99752 Alpha virt. eigenvalues -- 3.01114 3.04980 3.05750 3.05937 3.06463 Alpha virt. eigenvalues -- 3.07590 3.08030 3.11555 3.14032 3.15359 Alpha virt. eigenvalues -- 3.17559 3.18773 3.19533 3.19658 3.19954 Alpha virt. eigenvalues -- 3.20425 3.21103 3.22014 3.22612 3.22901 Alpha virt. eigenvalues -- 3.23433 3.23717 3.24408 3.24772 3.28170 Alpha virt. eigenvalues -- 3.28487 3.29413 3.30312 3.30839 3.36812 Alpha virt. eigenvalues -- 3.39278 3.39484 3.39881 3.40856 3.42286 Alpha virt. eigenvalues -- 3.42633 3.42938 3.44006 3.44405 3.44607 Alpha virt. eigenvalues -- 3.44814 3.45641 3.46180 3.46204 3.47858 Alpha virt. eigenvalues -- 3.48236 3.49378 3.51632 3.53096 3.53740 Alpha virt. eigenvalues -- 3.77596 3.80477 3.80586 3.83932 11.90603 Alpha virt. eigenvalues -- 12.03946 12.16286 12.32217 Condensed to atoms (all electrons): Mulliken charges: 1 1 Al 0.616177 2 Al 0.608967 3 C 0.203515 4 C -0.090850 5 H 0.047888 6 C -0.096327 7 H 0.086787 8 C -0.125773 9 H 0.085717 10 C 0.066293 11 C -0.122210 12 H 0.085668 13 C -0.097783 14 H 0.088853 15 C -0.129191 16 H 0.084404 17 C 0.201332 18 C 0.144261 19 C 0.477638 20 C -0.006119 21 C -0.305200 22 H 0.123746 23 H 0.117650 24 H 0.108919 25 C -0.313918 26 H 0.115120 27 H 0.126075 28 H 0.117553 29 C -0.310362 30 H 0.123320 31 H 0.136931 32 H 0.103427 33 C 0.115965 34 C 0.134831 35 C -0.143963 36 H 0.086367 37 C -0.068223 38 H 0.087762 39 C -0.140046 40 H 0.087641 41 C 0.141345 42 C -0.371173 43 H 0.107334 44 H 0.106712 45 H 0.150684 46 C -0.359191 47 H 0.107143 48 H 0.105381 49 H 0.148081 50 C 0.465711 51 I -0.257544 52 I -0.289875 53 I -0.270489 54 I -0.252374 55 N -0.648377 56 N -0.554982 57 N -0.640980 58 N -0.533520 59 C -0.371792 60 H 0.144149 61 H 0.159382 62 H 0.179204 63 C 0.112101 64 C 0.150455 65 C -0.377051 66 C -0.144257 67 H 0.088276 68 C -0.066595 69 H 0.088444 70 C -0.141269 71 H 0.087016 72 C 0.133174 73 C -0.375414 74 H 0.116337 75 H 0.108283 76 H 0.148897 77 H 0.114209 78 H 0.150445 79 H 0.109279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.616177 2 Al 0.608967 3 C 0.203515 4 C -0.042962 6 C -0.009540 8 C -0.040056 10 C 0.066293 11 C -0.036542 13 C -0.008930 15 C -0.044787 17 C 0.201332 18 C 0.144261 19 C 0.477638 20 C -0.006119 21 C 0.045116 25 C 0.044830 29 C 0.053317 33 C 0.115965 34 C 0.134831 35 C -0.057596 37 C 0.019539 39 C -0.052405 41 C 0.141345 42 C -0.006443 46 C 0.001414 50 C 0.465711 51 I -0.257544 52 I -0.289875 53 I -0.270489 54 I -0.252374 55 N -0.648377 56 N -0.554982 57 N -0.640980 58 N -0.533520 59 C 0.110943 63 C 0.112101 64 C 0.150455 65 C -0.003118 66 C -0.055980 68 C 0.021849 70 C -0.054253 72 C 0.133174 73 C -0.001898 Electronic spatial extent (au): = 23948.9711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0344 Y= 0.2676 Z= 0.3531 Tot= 0.4443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -296.1996 YY= -314.2161 ZZ= -328.2421 XY= -2.0346 XZ= -35.0836 YZ= -0.6884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.6863 YY= -1.3301 ZZ= -15.3562 XY= -2.0346 XZ= -35.0836 YZ= -0.6884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.5525 YYY= -48.9362 ZZZ= -20.3284 XYY= 2.9105 XXY= -68.3010 XXZ= -10.9889 XZZ= 22.6220 YZZ= -15.5313 YYZ= -22.0516 XYZ= -11.5067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18889.8402 YYYY= -9996.5482 ZZZZ= -6608.2943 XXXY= 14.5051 XXXZ= 940.3980 YYYX= 6.1096 YYYZ= -5.2262 ZZZX= 990.8156 ZZZY= 91.9717 XXYY= -4936.9166 XXZZ= -4697.9920 YYZZ= -2947.5338 XXYZ= 39.4827 YYXZ= 144.5487 ZZXY= 27.8212 N-N= 5.557053258333D+03 E-N=-1.582990567827D+04 KE= 1.983805407478D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Oct 29 04:40:37 2023, MaxMem= 1073741824 cpu: 3.3 elap: 0.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28917 LenP2D= 84929. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 04:40:39 2023, MaxMem= 1073741824 cpu: 16.9 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 04:40:40 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 04:42:07 2023, MaxMem= 1073741824 cpu: 700.8 elap: 87.7 (Enter /opt/g16/l716.exe) Dipole = 1.35195624D-02 1.05272915D-01 1.38905815D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004132350 -0.003681487 0.002143451 2 13 0.003512392 -0.003999002 -0.002470161 3 6 -0.004470471 -0.005571535 -0.012632571 4 6 0.000827078 0.007025800 0.002281217 5 1 -0.010480658 0.001105550 0.010589653 6 6 0.001625224 -0.002975839 -0.001514439 7 1 -0.002141211 -0.001089849 0.001655180 8 6 -0.003947682 -0.003788193 0.002381857 9 1 -0.000434985 -0.001952221 0.000204277 10 6 0.000399462 0.017361387 0.001656673 11 6 0.003878790 -0.003345050 -0.003061373 12 1 0.000342377 -0.002056083 -0.000581785 13 6 -0.002331207 -0.003336397 0.001246261 14 1 0.002129309 -0.000650695 -0.002042153 15 6 0.003637965 0.009933028 -0.002229792 16 1 0.002472961 -0.002596708 -0.003064506 17 6 0.002722960 -0.009087654 0.011581061 18 6 -0.000074165 -0.000252786 -0.000088233 19 6 -0.010870007 0.004153463 0.043417042 20 6 0.001532650 0.002572193 0.005550739 21 6 -0.001734315 -0.014375791 -0.003069685 22 1 0.006115858 0.005539323 -0.002114255 23 1 -0.001831653 0.003050870 0.000632936 24 1 0.000317921 0.004714936 0.001749401 25 6 0.010956091 0.005251412 -0.003452235 26 1 -0.003212367 -0.001825201 0.001177809 27 1 -0.003213773 0.000614929 0.000430404 28 1 0.002381713 -0.008433171 -0.008006794 29 6 -0.013547206 0.005298603 0.001233016 30 1 0.002222367 -0.003703976 -0.000657903 31 1 0.006507909 0.001251009 -0.000617938 32 1 0.003807383 -0.002649279 0.001218869 33 6 0.010262693 -0.002252284 -0.008686235 34 6 -0.000060913 -0.007155590 -0.003965138 35 6 -0.004168376 -0.004536904 -0.000902256 36 1 -0.002519600 0.000650448 -0.000301219 37 6 0.001765805 -0.000984859 0.000229072 38 1 -0.002160313 0.001467992 0.000234473 39 6 0.002218485 0.005831072 0.001740265 40 1 -0.001042167 0.002422460 0.000030629 41 6 0.007254337 0.002692367 -0.001448623 42 6 -0.001535548 0.014887884 0.009250099 43 1 0.001193082 -0.002460128 0.001935739 44 1 -0.001948659 -0.004054477 -0.001024353 45 1 0.001251286 -0.000290355 -0.007397077 46 6 -0.020722407 -0.002749719 0.003831118 47 1 0.002857299 0.001666665 0.000600846 48 1 0.009224513 -0.005804233 0.003401654 49 1 0.002625821 0.001767406 -0.007135650 50 6 0.005503184 0.013911342 -0.052760663 51 53 -0.003903767 -0.003725454 -0.005016141 52 53 0.009691888 0.004720943 -0.000220993 53 53 -0.009256269 0.006146604 0.001427509 54 53 0.003413971 -0.004134253 0.004897432 55 7 0.012040229 -0.000119298 -0.012822926 56 7 -0.005717079 -0.002652936 -0.008244623 57 7 -0.012477996 -0.005097851 0.013820916 58 7 0.009743695 -0.002737866 0.010765492 59 6 0.002938616 -0.004409948 0.024026050 60 1 0.001950170 0.001441108 -0.006328895 61 1 -0.001145589 -0.004396231 -0.008365285 62 1 -0.008895323 0.006146707 -0.007579911 63 6 -0.009273731 -0.002653851 0.008803106 64 6 -0.006938752 0.000986507 0.000490203 65 6 0.018119153 -0.003544329 -0.003905199 66 6 -0.002328561 0.005672677 -0.002059701 67 1 0.001318321 0.002425680 -0.000407872 68 6 -0.001814439 -0.000906270 -0.000214670 69 1 0.002195255 0.001482747 -0.000133940 70 6 0.004247796 -0.004238574 0.001179468 71 1 0.002504511 0.000546562 0.000637881 72 6 -0.000127910 -0.008116759 0.003622524 73 6 0.001532279 0.014685878 -0.007644512 74 1 -0.000497111 -0.002456998 -0.001846850 75 1 0.001798004 -0.004288988 0.000509329 76 1 -0.001158212 -0.000057210 0.006783041 77 1 -0.001051277 -0.001499529 -0.002949638 78 1 -0.006109307 -0.000086070 0.009436298 79 1 -0.003765446 0.003356330 0.000163207 ------------------------------------------------------------------- Cartesian Forces: Max 0.052760663 RMS 0.007234839 Leave Link 716 at Sun Oct 29 04:42:08 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028360054 RMS 0.005642455 Search for a local minimum. Step number 1 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56425D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00300 0.00331 0.00352 0.00875 Eigenvalues --- 0.00881 0.00928 0.00933 0.01144 0.01156 Eigenvalues --- 0.01284 0.01295 0.01302 0.01313 0.01481 Eigenvalues --- 0.01515 0.01516 0.01543 0.01556 0.01562 Eigenvalues --- 0.01564 0.01576 0.01614 0.01653 0.01668 Eigenvalues --- 0.01680 0.01738 0.01740 0.01770 0.01784 Eigenvalues --- 0.01858 0.01914 0.01917 0.01921 0.02023 Eigenvalues --- 0.02028 0.02029 0.02041 0.02085 0.02089 Eigenvalues --- 0.02094 0.02101 0.02103 0.02105 0.02125 Eigenvalues --- 0.02128 0.02146 0.02148 0.02154 0.02166 Eigenvalues --- 0.02274 0.02283 0.04678 0.04788 0.04820 Eigenvalues --- 0.05165 0.05214 0.05217 0.05234 0.05424 Eigenvalues --- 0.05470 0.05487 0.05556 0.06400 0.06409 Eigenvalues --- 0.06848 0.06892 0.06938 0.06975 0.07018 Eigenvalues --- 0.07047 0.07213 0.07218 0.07230 0.07256 Eigenvalues --- 0.07300 0.07547 0.08549 0.08573 0.08794 Eigenvalues --- 0.08957 0.10460 0.10538 0.14155 0.14611 Eigenvalues --- 0.14695 0.14858 0.15240 0.15293 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17645 0.18050 0.19190 0.19393 0.22056 Eigenvalues --- 0.22082 0.22083 0.22124 0.23304 0.23416 Eigenvalues --- 0.23437 0.23452 0.23698 0.23698 0.23699 Eigenvalues --- 0.24478 0.24867 0.24869 0.24900 0.24905 Eigenvalues --- 0.24912 0.24940 0.24942 0.24960 0.24986 Eigenvalues --- 0.24988 0.24989 0.24998 0.24998 0.24999 Eigenvalues --- 0.28633 0.28946 0.29161 0.29301 0.31960 Eigenvalues --- 0.32615 0.32833 0.32946 0.32995 0.33203 Eigenvalues --- 0.33259 0.33310 0.33382 0.33529 0.33564 Eigenvalues --- 0.33582 0.33695 0.33724 0.33738 0.33829 Eigenvalues --- 0.33851 0.33946 0.33975 0.33981 0.33981 Eigenvalues --- 0.34006 0.34010 0.34040 0.34040 0.34060 Eigenvalues --- 0.34166 0.34175 0.34646 0.34816 0.34817 Eigenvalues --- 0.34820 0.34824 0.34939 0.34965 0.34969 Eigenvalues --- 0.34980 0.35048 0.35079 0.35281 0.35676 Eigenvalues --- 0.36337 0.36380 0.36536 0.37406 0.37695 Eigenvalues --- 0.39815 0.40362 0.40425 0.40472 0.40872 Eigenvalues --- 0.40991 0.41068 0.41135 0.41161 0.41182 Eigenvalues --- 0.42522 0.42883 0.43698 0.43782 0.45159 Eigenvalues --- 0.45193 0.45278 0.45288 0.45934 0.46140 Eigenvalues --- 0.46211 0.46326 0.49867 0.50000 0.53907 Eigenvalues --- 0.53931 RFO step: Lambda=-6.10284723D-02 EMin= 2.53817201D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.38404662 RMS(Int)= 0.01180082 Iteration 2 RMS(Cart)= 0.15099287 RMS(Int)= 0.00158450 Iteration 3 RMS(Cart)= 0.00555493 RMS(Int)= 0.00036545 Iteration 4 RMS(Cart)= 0.00000407 RMS(Int)= 0.00036545 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036545 ITry= 1 IFail=0 DXMaxC= 2.11D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81800 -0.00729 0.00000 -0.04026 -0.04026 4.77774 R2 4.84357 -0.00792 0.00000 -0.04443 -0.04443 4.79914 R3 3.62863 0.00594 0.00000 0.02700 0.02694 3.65557 R4 3.69193 0.00022 0.00000 -0.00301 -0.00325 3.68869 R5 4.84096 -0.00883 0.00000 -0.04950 -0.04950 4.79146 R6 4.80147 -0.00715 0.00000 -0.03906 -0.03906 4.76241 R7 3.61730 0.00306 0.00000 0.02105 0.02105 3.63835 R8 3.71559 0.00056 0.00000 -0.00159 -0.00197 3.71362 R9 2.62747 -0.00638 0.00000 -0.01023 -0.01005 2.61742 R10 2.73714 0.00543 0.00000 0.01121 0.01131 2.74845 R11 2.70386 0.00276 0.00000 0.00483 0.00483 2.70869 R12 2.06254 -0.01389 0.00000 -0.02804 -0.02804 2.03450 R13 2.67002 -0.00800 0.00000 -0.01473 -0.01464 2.65538 R14 2.05968 -0.00285 0.00000 -0.00573 -0.00573 2.05395 R15 2.58667 -0.00790 0.00000 -0.01229 -0.01239 2.57428 R16 2.05546 -0.00190 0.00000 -0.00380 -0.00380 2.05166 R17 2.70211 -0.01135 0.00000 -0.01940 -0.01959 2.68252 R18 2.70285 -0.01019 0.00000 -0.01751 -0.01766 2.68520 R19 2.70327 0.01413 0.00000 0.02766 0.02754 2.73080 R20 2.05597 -0.00207 0.00000 -0.00414 -0.00414 2.05183 R21 2.58703 -0.00698 0.00000 -0.01093 -0.01103 2.57600 R22 2.05973 -0.00290 0.00000 -0.00583 -0.00583 2.05389 R23 2.67115 -0.00837 0.00000 -0.01523 -0.01518 2.65597 R24 2.05222 -0.00204 0.00000 -0.00406 -0.00406 2.04816 R25 2.62959 -0.00300 0.00000 -0.00493 -0.00480 2.62479 R26 2.73069 0.00364 0.00000 0.00777 0.00786 2.73854 R27 2.70228 -0.00282 0.00000 -0.00492 -0.00492 2.69736 R28 2.89668 0.00633 0.00000 0.01476 0.01476 2.91144 R29 2.73814 -0.01513 0.00000 -0.02741 -0.02716 2.71098 R30 2.52525 -0.01825 0.00000 -0.02579 -0.02563 2.49962 R31 2.90115 0.00212 0.00000 0.00497 0.00497 2.90612 R32 2.90775 0.00604 0.00000 0.01429 0.01429 2.92204 R33 2.89379 0.00046 0.00000 0.00106 0.00106 2.89485 R34 2.08072 -0.00841 0.00000 -0.01743 -0.01743 2.06328 R35 2.07036 -0.00295 0.00000 -0.00601 -0.00601 2.06434 R36 2.07263 -0.00149 0.00000 -0.00305 -0.00305 2.06958 R37 2.07320 -0.00171 0.00000 -0.00351 -0.00351 2.06969 R38 2.07314 -0.00274 0.00000 -0.00562 -0.00562 2.06752 R39 2.08132 -0.01088 0.00000 -0.02257 -0.02257 2.05875 R40 2.07263 -0.00383 0.00000 -0.00785 -0.00785 2.06479 R41 2.08042 -0.00634 0.00000 -0.01314 -0.01314 2.06728 R42 2.07050 -0.00123 0.00000 -0.00252 -0.00252 2.06798 R43 2.68137 -0.00442 0.00000 -0.00735 -0.00735 2.67402 R44 2.66712 -0.00170 0.00000 -0.00268 -0.00268 2.66444 R45 2.70127 0.00399 0.00000 0.00695 0.00695 2.70822 R46 2.64602 -0.00370 0.00000 -0.00591 -0.00592 2.64011 R47 2.81900 0.00830 0.00000 0.01735 0.01735 2.83635 R48 2.05707 -0.00213 0.00000 -0.00426 -0.00426 2.05281 R49 2.64063 -0.00498 0.00000 -0.00797 -0.00797 2.63266 R50 2.05962 -0.00262 0.00000 -0.00526 -0.00526 2.05435 R51 2.63269 -0.00429 0.00000 -0.00676 -0.00676 2.62594 R52 2.05774 -0.00224 0.00000 -0.00449 -0.00449 2.05325 R53 2.65692 -0.00393 0.00000 -0.00635 -0.00635 2.65057 R54 2.81075 0.00752 0.00000 0.01552 0.01552 2.82627 R55 2.07372 -0.00327 0.00000 -0.00671 -0.00671 2.06700 R56 2.07363 -0.00295 0.00000 -0.00606 -0.00606 2.06756 R57 2.09345 -0.00742 0.00000 -0.01568 -0.01568 2.07778 R58 2.07229 -0.00173 0.00000 -0.00354 -0.00354 2.06875 R59 2.08386 -0.01125 0.00000 -0.02344 -0.02344 2.06042 R60 2.09147 -0.00770 0.00000 -0.01622 -0.01622 2.07525 R61 2.73423 -0.02836 0.00000 -0.05285 -0.05245 2.68178 R62 2.52536 -0.02601 0.00000 -0.03702 -0.03689 2.48846 R63 2.77892 0.00168 0.00000 0.00330 0.00330 2.78222 R64 2.69979 0.00149 0.00000 0.00259 0.00259 2.70238 R65 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-0.00124 D126 -1.59974 0.00140 0.00000 0.00887 0.00890 -1.59083 D127 1.70539 -0.00332 0.00000 -0.02957 -0.02958 1.67581 D128 1.45663 0.00231 0.00000 0.01839 0.01841 1.47504 D129 -1.52143 -0.00240 0.00000 -0.02004 -0.02008 -1.54151 D130 3.13360 -0.00005 0.00000 -0.00061 -0.00060 3.13299 D131 -0.02072 0.00038 0.00000 0.00314 0.00311 -0.01761 D132 -0.03984 0.00017 0.00000 0.00150 0.00149 -0.03835 D133 3.08902 0.00060 0.00000 0.00525 0.00521 3.09423 D134 -0.80443 -0.00044 0.00000 -0.00284 -0.00283 -0.80725 D135 -2.93167 0.00038 0.00000 0.00238 0.00235 -2.92932 D136 1.27016 0.00013 0.00000 0.00078 0.00079 1.27095 D137 2.36986 -0.00065 0.00000 -0.00496 -0.00494 2.36492 D138 0.24261 0.00017 0.00000 0.00027 0.00024 0.24285 D139 -1.83875 -0.00008 0.00000 -0.00134 -0.00132 -1.84007 D140 3.13951 -0.00025 0.00000 -0.00212 -0.00212 3.13739 D141 -0.01378 0.00007 0.00000 0.00096 0.00097 -0.01281 D142 -0.01481 0.00016 0.00000 0.00154 0.00154 -0.01326 D143 3.11509 0.00048 0.00000 0.00463 0.00462 3.11972 D144 -3.11451 -0.00039 0.00000 -0.00385 -0.00386 -3.11837 D145 0.01483 -0.00037 0.00000 -0.00324 -0.00323 0.01160 D146 0.01537 -0.00007 0.00000 -0.00076 -0.00077 0.01460 D147 -3.13848 -0.00005 0.00000 -0.00015 -0.00014 -3.13861 D148 0.01878 0.00018 0.00000 0.00123 0.00122 0.01999 D149 -3.09317 0.00001 0.00000 -0.00009 -0.00011 -3.09328 D150 -3.13501 0.00021 0.00000 0.00191 0.00191 -3.13310 D151 0.03623 0.00004 0.00000 0.00059 0.00058 0.03681 D152 2.55388 -0.00066 0.00000 -0.00795 -0.00793 2.54595 D153 0.41961 -0.00001 0.00000 -0.00381 -0.00384 0.41577 D154 -1.64046 -0.00120 0.00000 -0.01116 -0.01117 -1.65163 D155 -0.61859 -0.00063 0.00000 -0.00695 -0.00692 -0.62551 D156 -2.75285 0.00002 0.00000 -0.00281 -0.00283 -2.75568 D157 1.47026 -0.00117 0.00000 -0.01017 -0.01016 1.46010 D158 -0.10642 0.00001 0.00000 0.00702 0.00671 -0.09971 D159 1.99175 -0.00180 0.00000 -0.02950 -0.02871 1.96304 D160 2.97277 0.00147 0.00000 0.02118 0.02114 2.99391 D161 -1.21224 -0.00034 0.00000 -0.01533 -0.01428 -1.22652 D162 0.10369 0.00005 0.00000 -0.00623 -0.00596 0.09773 D163 3.03941 0.00680 0.00000 0.03142 0.03040 3.06981 D164 -2.96984 -0.00238 0.00000 -0.02385 -0.02328 -2.99312 D165 -0.03413 0.00437 0.00000 0.01379 0.01309 -0.02104 D166 2.98316 -0.00195 0.00000 -0.01497 -0.01467 2.96850 D167 0.82890 -0.00195 0.00000 -0.01496 -0.01465 0.81426 D168 -1.19947 -0.00249 0.00000 -0.01819 -0.01787 -1.21734 D169 -0.23766 0.00141 0.00000 0.00693 0.00661 -0.23105 D170 -2.39192 0.00141 0.00000 0.00694 0.00663 -2.38529 D171 1.86289 0.00088 0.00000 0.00371 0.00341 1.86630 D172 1.63687 0.00351 0.00000 0.03232 0.03223 1.66910 D173 -1.44930 0.00269 0.00000 0.02426 0.02418 -1.42512 D174 -1.21809 -0.00099 0.00000 -0.00537 -0.00529 -1.22338 D175 1.97893 -0.00180 0.00000 -0.01344 -0.01334 1.96559 D176 0.03184 0.00091 0.00000 0.00852 0.00848 0.04032 D177 -3.09920 0.00058 0.00000 0.00488 0.00483 -3.09437 D178 3.11569 0.00156 0.00000 0.01639 0.01641 3.13210 D179 -0.01535 0.00123 0.00000 0.01275 0.01275 -0.00259 D180 3.10126 -0.00019 0.00000 -0.00254 -0.00259 3.09867 D181 -0.02911 -0.00042 0.00000 -0.00485 -0.00489 -0.03400 D182 0.01434 -0.00102 0.00000 -0.01057 -0.01060 0.00375 D183 -3.11603 -0.00126 0.00000 -0.01288 -0.01290 -3.12893 D184 1.11138 0.00060 0.00000 0.00381 0.00379 1.11517 D185 -0.97710 0.00010 0.00000 0.00063 0.00060 -0.97650 D186 -3.05972 -0.00072 0.00000 -0.00447 -0.00445 -3.06417 D187 -2.04089 0.00092 0.00000 0.00745 0.00746 -2.03343 D188 2.15381 0.00042 0.00000 0.00428 0.00427 2.15808 D189 0.07119 -0.00040 0.00000 -0.00082 -0.00078 0.07041 D190 3.14068 -0.00020 0.00000 -0.00208 -0.00208 3.13860 D191 0.00735 -0.00058 0.00000 -0.00603 -0.00602 0.00133 D192 0.00948 -0.00055 0.00000 -0.00573 -0.00572 0.00376 D193 -3.12385 -0.00093 0.00000 -0.00968 -0.00966 -3.13352 D194 3.13870 0.00024 0.00000 0.00256 0.00258 3.14128 D195 0.00148 -0.00029 0.00000 -0.00279 -0.00276 -0.00128 D196 0.00539 -0.00013 0.00000 -0.00134 -0.00134 0.00405 D197 -3.13183 -0.00065 0.00000 -0.00669 -0.00668 -3.13851 D198 3.13215 0.00072 0.00000 0.00730 0.00729 3.13943 D199 -0.00252 0.00048 0.00000 0.00499 0.00499 0.00247 D200 -0.00508 0.00019 0.00000 0.00195 0.00195 -0.00313 D201 -3.13975 -0.00004 0.00000 -0.00036 -0.00034 -3.14009 D202 -0.00529 0.00018 0.00000 0.00168 0.00164 -0.00365 D203 3.12529 0.00040 0.00000 0.00391 0.00387 3.12916 D204 -3.13996 -0.00007 0.00000 -0.00068 -0.00069 -3.14065 D205 -0.00939 0.00015 0.00000 0.00156 0.00155 -0.00784 D206 -0.74352 -0.00017 0.00000 -0.00094 -0.00092 -0.74444 D207 -2.86142 0.00021 0.00000 0.00143 0.00141 -2.86002 D208 1.33721 0.00009 0.00000 0.00070 0.00071 1.33792 D209 2.40941 -0.00039 0.00000 -0.00323 -0.00321 2.40620 D210 0.29150 -0.00001 0.00000 -0.00086 -0.00088 0.29062 D211 -1.79304 -0.00013 0.00000 -0.00159 -0.00158 -1.79462 Item Value Threshold Converged? Maximum Force 0.028360 0.000450 NO RMS Force 0.005642 0.000300 NO Maximum Displacement 2.112456 0.001800 NO RMS Displacement 0.526681 0.001200 NO Predicted change in Energy=-3.778765D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 04:42:08 2023, MaxMem= 1073741824 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.01D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.117769 -0.116020 -0.991184 2 13 0 2.384255 -0.034126 0.740269 3 6 0 -1.000265 2.003026 0.456147 4 6 0 -1.943486 2.851698 1.011606 5 1 0 -2.793781 2.434805 1.523752 6 6 0 -1.889519 4.251460 0.900930 7 1 0 -2.663502 4.852572 1.371008 8 6 0 -0.890199 4.826150 0.175109 9 1 0 -0.830379 5.903046 0.050828 10 6 0 0.090885 4.012903 -0.450325 11 6 0 1.066449 4.699062 -1.222689 12 1 0 0.999728 5.780099 -1.299043 13 6 0 2.062892 4.008704 -1.846157 14 1 0 2.823455 4.518968 -2.431364 15 6 0 2.128009 2.612639 -1.697384 16 1 0 2.978160 2.105230 -2.138391 17 6 0 1.189295 1.890964 -0.971255 18 6 0 0.093464 2.574296 -0.313745 19 6 0 -2.298439 0.105590 1.410764 20 6 0 -2.345738 0.119752 2.950639 21 6 0 -2.526569 -1.320335 3.459013 22 1 0 -1.734986 -1.978000 3.094333 23 1 0 -3.491522 -1.745322 3.173368 24 1 0 -2.473424 -1.327482 4.552873 25 6 0 -3.573027 0.924539 3.437518 26 1 0 -3.586837 0.932036 4.532641 27 1 0 -4.510609 0.470977 3.102500 28 1 0 -3.564831 1.966387 3.119130 29 6 0 -1.045498 0.695083 3.520774 30 1 0 -0.845275 1.714743 3.183047 31 1 0 -0.181481 0.084860 3.241771 32 1 0 -1.092547 0.711232 4.613973 33 6 0 -4.441193 -1.096259 0.861461 34 6 0 -5.600385 -0.288414 0.784158 35 6 0 -6.847328 -0.881689 0.996305 36 1 0 -7.742805 -0.268705 0.947158 37 6 0 -6.953338 -2.245899 1.258103 38 1 0 -7.930227 -2.692728 1.425008 39 6 0 -5.810241 -3.035142 1.295228 40 1 0 -5.895490 -4.102794 1.477987 41 6 0 -4.537028 -2.484762 1.087002 42 6 0 -5.515943 1.170924 0.443582 43 1 0 -4.735106 1.697700 0.999657 44 1 0 -6.462340 1.685830 0.634045 45 1 0 -5.280066 1.311944 -0.621032 46 6 0 -3.354981 -3.401004 1.078225 47 1 0 -3.466713 -4.217308 1.799066 48 1 0 -2.411505 -2.898492 1.293040 49 1 0 -3.228552 -3.855329 0.086464 50 6 0 2.510541 -0.011517 -1.654336 51 53 0 -2.953113 1.616240 -2.632410 52 53 0 -1.656885 -2.319216 -2.167222 53 53 0 2.043941 -2.261261 1.903447 54 53 0 3.067106 1.807081 2.319783 55 7 0 -1.237635 0.594703 0.577994 56 7 0 -3.199347 -0.429168 0.603276 57 7 0 1.449026 0.491962 -0.858319 58 7 0 3.482868 -0.388283 -0.850165 59 6 0 2.446813 -0.128742 -3.120563 60 1 0 3.417885 -0.372932 -3.562596 61 1 0 2.055573 0.784411 -3.582477 62 1 0 1.733355 -0.926965 -3.381945 63 6 0 4.729171 -1.028750 -1.135717 64 6 0 4.815345 -2.369823 -1.561808 65 6 0 3.597268 -3.206722 -1.794838 66 6 0 6.087315 -2.921448 -1.760098 67 1 0 6.168195 -3.954556 -2.085632 68 6 0 7.238618 -2.170916 -1.542311 69 1 0 8.217139 -2.617075 -1.701477 70 6 0 7.137862 -0.847324 -1.121397 71 1 0 8.037632 -0.263247 -0.949845 72 6 0 5.889047 -0.255642 -0.909320 73 6 0 5.802920 1.166702 -0.440492 74 1 0 5.021905 1.736662 -0.955397 75 1 0 6.748700 1.697540 -0.586111 76 1 0 5.566503 1.220124 0.631195 77 1 0 2.978187 -2.820600 -2.611253 78 1 0 2.957793 -3.246192 -0.903894 79 1 0 3.857129 -4.239370 -2.045487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0582551 0.0327610 0.0312087 Leave Link 202 at Sun Oct 29 04:42:08 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5447.8518847832 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2548329054 Hartrees. Nuclear repulsion after empirical dispersion term = 5447.5970518778 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 04:42:08 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28144 LenP2D= 82659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.28D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 773 776 776 776 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 04:42:11 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 04:42:11 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999598 -0.019273 -0.019161 0.008099 Ang= -3.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.94783381607 Leave Link 401 at Sun Oct 29 04:42:20 2023, MaxMem= 1073741824 cpu: 65.3 elap: 8.2 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2028.91047074283 DIIS: error= 1.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2028.91047074283 IErMin= 1 ErrMin= 1.69D-02 ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-01 BMatP= 1.96D-01 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.89D-03 MaxDP=7.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.88D-03 CP: 1.01D+00 E= -2028.22203747333 Delta-E= 0.688433269496 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2028.91047074283 IErMin= 2 ErrMin= 1.69D-02 ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.04D-01 BMatP= 1.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D+00 0.180D+00 Coeff: 0.820D+00 0.180D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=3.64D-02 DE= 6.88D-01 OVMax= 2.05D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.54D-04 CP: 9.95D-01 1.81D-01 E= -2029.19373455322 Delta-E= -0.971697079885 Rises=F Damp=F DIIS: error= 3.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.19373455322 IErMin= 3 ErrMin= 3.31D-03 ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-02 BMatP= 1.96D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.167D+00 0.835D+00 Coeff: -0.185D-02 0.167D+00 0.835D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=4.74D-04 MaxDP=4.21D-02 DE=-9.72D-01 OVMax= 1.03D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.62D-04 CP: 9.94D-01 3.08D-01 8.02D-01 E= -2029.22502126986 Delta-E= -0.031286716645 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.22502126986 IErMin= 3 ErrMin= 3.31D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-02 BMatP= 4.32D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.883D-01 0.516D+00 0.419D+00 Coeff: -0.232D-01 0.883D-01 0.516D+00 0.419D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=1.49D-02 DE=-3.13D-02 OVMax= 6.14D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.24D-04 CP: 9.94D-01 2.89D-01 8.78D-01 4.32D-01 E= -2029.24155201942 Delta-E= -0.016530749554 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.24155201942 IErMin= 5 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-03 BMatP= 1.45D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.263D-01 0.184D+00 0.253D+00 0.548D+00 Coeff: -0.114D-01 0.263D-01 0.184D+00 0.253D+00 0.548D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=3.68D-03 DE=-1.65D-02 OVMax= 1.68D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.84D-05 CP: 9.95D-01 2.93D-01 8.74D-01 5.17D-01 6.35D-01 E= -2029.24279695985 Delta-E= -0.001244940431 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.24279695985 IErMin= 6 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-04 BMatP= 1.28D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.445D-02 0.471D-01 0.107D+00 0.345D+00 0.500D+00 Coeff: -0.334D-02 0.445D-02 0.471D-01 0.107D+00 0.345D+00 0.500D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.93D-03 DE=-1.24D-03 OVMax= 5.33D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.43D-05 CP: 9.94D-01 2.92D-01 8.74D-01 5.16D-01 6.67D-01 CP: 5.19D-01 E= -2029.24298700598 Delta-E= -0.000190046127 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.24298700598 IErMin= 7 ErrMin= 9.69D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-05 BMatP= 2.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.491D-03 0.118D-01 0.404D-01 0.154D+00 0.299D+00 Coeff-Com: 0.495D+00 Coeff: -0.108D-02 0.491D-03 0.118D-01 0.404D-01 0.154D+00 0.299D+00 Coeff: 0.495D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=5.37D-04 DE=-1.90D-04 OVMax= 1.60D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2029.24286817583 Delta-E= 0.000118830145 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.24286817583 IErMin= 1 ErrMin= 2.95D-04 ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-05 BMatP= 3.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=5.37D-04 DE= 1.19D-04 OVMax= 1.84D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 E= -2029.24287052596 Delta-E= -0.000002350133 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.24287052596 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-05 BMatP= 3.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D+00 0.514D+00 Coeff: 0.486D+00 0.514D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.12D-03 DE=-2.35D-06 OVMax= 2.51D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 9.94D-01 E= -2029.24287871204 Delta-E= -0.000008186080 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.24287871204 IErMin= 3 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-05 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01 0.456D+00 0.534D+00 Coeff: 0.101D-01 0.456D+00 0.534D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=5.00D-04 DE=-8.19D-06 OVMax= 1.37D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.00D+00 5.27D-01 E= -2029.24289910075 Delta-E= -0.000020388707 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.24289910075 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.81D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.279D+00 0.338D+00 0.385D+00 Coeff: -0.304D-02 0.279D+00 0.338D+00 0.385D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=7.19D-05 DE=-2.04D-05 OVMax= 2.31D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.00D+00 5.44D-01 4.03D-01 E= -2029.24289957776 Delta-E= -0.000000477008 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.24289957776 IErMin= 5 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.164D+00 0.200D+00 0.250D+00 0.388D+00 Coeff: -0.230D-02 0.164D+00 0.200D+00 0.250D+00 0.388D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=1.46D-05 DE=-4.77D-07 OVMax= 5.67D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.00D+00 5.43D-01 4.28D-01 5.15D-01 E= -2029.24289959787 Delta-E= -0.000000020114 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.24289959787 IErMin= 6 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.728D-01 0.892D-01 0.113D+00 0.218D+00 0.508D+00 Coeff: -0.108D-02 0.728D-01 0.892D-01 0.113D+00 0.218D+00 0.508D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=2.70D-06 DE=-2.01D-08 OVMax= 1.21D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.00D+00 5.44D-01 4.27D-01 5.55D-01 CP: 8.15D-01 E= -2029.24289959852 Delta-E= -0.000000000644 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.24289959852 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.63D-11 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-03 0.141D-01 0.176D-01 0.222D-01 0.587D-01 0.270D+00 Coeff-Com: 0.618D+00 Coeff: -0.229D-03 0.141D-01 0.176D-01 0.222D-01 0.587D-01 0.270D+00 Coeff: 0.618D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=9.04D-07 DE=-6.44D-10 OVMax= 1.80D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.00D+00 5.43D-01 4.27D-01 5.56D-01 CP: 8.48D-01 8.12D-01 E= -2029.24289959856 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.24289959856 IErMin= 8 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.45D-12 BMatP= 5.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.144D-02 0.199D-02 0.229D-02 0.137D-01 0.109D+00 Coeff-Com: 0.347D+00 0.524D+00 Coeff: -0.330D-04 0.144D-02 0.199D-02 0.229D-02 0.137D-01 0.109D+00 Coeff: 0.347D+00 0.524D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=3.64D-07 DE=-4.37D-11 OVMax= 8.04D-07 SCF Done: E(RB3LYP) = -2029.24289960 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0227 KE= 1.984251869323D+03 PE=-1.561092492576D+04 EE= 6.149833104964D+03 Leave Link 502 at Sun Oct 29 04:46:12 2023, MaxMem= 1073741824 cpu: 1855.6 elap: 232.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28144 LenP2D= 82659. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 04:46:14 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 04:46:14 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 04:47:36 2023, MaxMem= 1073741824 cpu: 653.6 elap: 81.8 (Enter /opt/g16/l716.exe) Dipole =-3.18021429D-02 2.28190080D-01 1.41981507D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001143803 -0.003268313 -0.001049808 2 13 -0.000940326 -0.003617213 0.000115138 3 6 -0.004709621 -0.002259238 -0.008601544 4 6 0.000211569 0.007226801 -0.000045920 5 1 0.000113143 -0.002686969 0.000784657 6 6 0.004085184 -0.001621005 -0.003758350 7 1 -0.000638619 -0.000483242 0.000293282 8 6 -0.002091397 -0.001027325 0.001410607 9 1 -0.000191548 -0.000708881 0.000356626 10 6 -0.000301618 0.007042505 0.001259828 11 6 0.002704084 -0.000744778 -0.001817853 12 1 0.000234628 -0.000614403 -0.000537183 13 6 -0.004485424 -0.002945007 0.003306362 14 1 0.000648624 -0.000089799 -0.000540807 15 6 0.000562622 0.012552588 0.000496648 16 1 0.000884117 0.001944728 -0.002611142 17 6 0.002040572 -0.003692295 0.007340277 18 6 -0.000822208 -0.003266821 -0.000137189 19 6 -0.008880021 0.007830732 0.021455912 20 6 0.001162410 0.005189190 0.005847125 21 6 -0.001718655 -0.006976833 -0.002831211 22 1 -0.001254559 0.000460651 -0.000151825 23 1 -0.002274780 0.002194273 -0.000972434 24 1 -0.000358115 0.002305629 0.000732647 25 6 0.004268532 0.000610664 -0.002806430 26 1 -0.001639297 -0.001646863 0.000411990 27 1 -0.001837291 0.000336240 0.000040984 28 1 -0.001259336 0.000667879 -0.000246441 29 6 -0.006007468 0.002748151 -0.000456233 30 1 0.001798832 -0.000552264 0.000375602 31 1 0.001398361 -0.000601880 0.000545841 32 1 0.001597838 -0.000678776 0.000367787 33 6 0.004836107 0.001875063 -0.004937677 34 6 0.000245081 -0.002417347 -0.001334006 35 6 -0.000760417 -0.001569931 -0.000296831 36 1 -0.000765626 0.000467896 -0.000053851 37 6 0.001662376 -0.000585557 -0.000164592 38 1 -0.000898558 0.000254024 0.000186840 39 6 0.000123788 0.001892424 0.000932774 40 1 -0.000718711 0.000362731 -0.000204914 41 6 0.002680438 0.003825846 0.000666277 42 6 -0.001100084 0.006698958 0.004370547 43 1 0.001597178 -0.001550096 0.000719508 44 1 -0.000014137 -0.002146092 -0.000796966 45 1 0.000075383 -0.000362010 -0.002960289 46 6 -0.010144075 -0.005447834 0.004146684 47 1 0.001485745 0.001304612 -0.000170008 48 1 0.001266726 0.000381872 0.000811663 49 1 0.001522517 0.000518949 -0.001882024 50 6 0.009452371 0.005911126 -0.030533127 51 53 -0.002127562 -0.001137192 -0.001454804 52 53 -0.003984718 0.004485287 -0.002459883 53 53 0.003351143 0.003489023 0.002184961 54 53 0.003199441 -0.001296770 0.001651735 55 7 0.004736552 -0.004704630 -0.001509859 56 7 -0.001242201 -0.009500521 0.001172423 57 7 -0.002290563 -0.004076957 -0.000682090 58 7 0.000290719 -0.008143018 -0.000974906 59 6 0.002920123 -0.005072728 0.016619705 60 1 0.000575706 0.000622320 -0.002882549 61 1 -0.000365787 -0.002463286 -0.003136046 62 1 -0.002219635 0.001368597 -0.002793090 63 6 -0.003725301 0.000984558 0.006136479 64 6 -0.001813548 0.002601589 0.000509240 65 6 0.009680368 -0.003835576 -0.002169370 66 6 -0.000292539 0.001870217 -0.000515668 67 1 0.000730005 0.000285841 -0.000073498 68 6 -0.001435687 -0.000509040 0.000103385 69 1 0.000904131 0.000238667 -0.000206712 70 6 0.000956901 -0.001573199 0.000336078 71 1 0.000725257 0.000444364 0.000260002 72 6 -0.000572941 -0.002845353 0.001362095 73 6 0.001303449 0.006830365 -0.003173860 74 1 -0.000674142 -0.001301812 -0.000823471 75 1 -0.000123851 -0.002229750 0.000452660 76 1 -0.000121058 -0.000277104 0.002685529 77 1 0.000056101 -0.000196533 0.000460439 78 1 -0.000782017 0.001125769 0.001440389 79 1 -0.001648488 0.001774116 0.000403734 ------------------------------------------------------------------- Cartesian Forces: Max 0.030533127 RMS 0.003989456 Leave Link 716 at Sun Oct 29 04:47:36 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061160871 RMS 0.007338067 Search for a local minimum. Step number 2 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73381D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 6.10D-03 DEPred=-3.78D-02 R=-1.62D-01 Trust test=-1.62D-01 RLast= 5.21D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00300 0.00331 0.00352 0.00875 Eigenvalues --- 0.00881 0.00928 0.00933 0.01140 0.01155 Eigenvalues --- 0.01292 0.01295 0.01309 0.01316 0.01461 Eigenvalues --- 0.01514 0.01514 0.01528 0.01553 0.01560 Eigenvalues --- 0.01561 0.01567 0.01644 0.01657 0.01671 Eigenvalues --- 0.01736 0.01738 0.01741 0.01749 0.01828 Eigenvalues --- 0.01913 0.01914 0.01928 0.02023 0.02027 Eigenvalues --- 0.02029 0.02039 0.02078 0.02090 0.02094 Eigenvalues --- 0.02100 0.02104 0.02105 0.02124 0.02127 Eigenvalues --- 0.02144 0.02146 0.02148 0.02153 0.02168 Eigenvalues --- 0.02274 0.02284 0.04691 0.05091 0.05103 Eigenvalues --- 0.05134 0.05250 0.05269 0.05554 0.05577 Eigenvalues --- 0.05603 0.05647 0.06089 0.06316 0.06617 Eigenvalues --- 0.06952 0.06979 0.07028 0.07104 0.07177 Eigenvalues --- 0.07180 0.07205 0.07218 0.07256 0.07315 Eigenvalues --- 0.07483 0.07731 0.08420 0.08563 0.08767 Eigenvalues --- 0.08929 0.10136 0.10357 0.13479 0.14255 Eigenvalues --- 0.14450 0.14775 0.14822 0.15130 0.15484 Eigenvalues --- 0.15984 0.15985 0.15993 0.15994 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.17626 0.18024 0.18761 0.19301 0.20658 Eigenvalues --- 0.22057 0.22084 0.22112 0.22273 0.23276 Eigenvalues --- 0.23433 0.23448 0.23578 0.23689 0.23823 Eigenvalues --- 0.24501 0.24823 0.24837 0.24878 0.24881 Eigenvalues --- 0.24908 0.24923 0.24927 0.24946 0.24970 Eigenvalues --- 0.24987 0.24989 0.24999 0.24999 0.28573 Eigenvalues --- 0.28931 0.29108 0.29300 0.30839 0.32163 Eigenvalues --- 0.32692 0.32868 0.32969 0.33053 0.33222 Eigenvalues --- 0.33281 0.33334 0.33458 0.33547 0.33564 Eigenvalues --- 0.33591 0.33714 0.33725 0.33822 0.33847 Eigenvalues --- 0.33936 0.33960 0.33977 0.33981 0.34003 Eigenvalues --- 0.34007 0.34032 0.34040 0.34059 0.34156 Eigenvalues --- 0.34166 0.34437 0.34551 0.34810 0.34817 Eigenvalues --- 0.34819 0.34823 0.34934 0.34958 0.34967 Eigenvalues --- 0.34978 0.35044 0.35076 0.35275 0.35414 Eigenvalues --- 0.35701 0.36392 0.37222 0.37628 0.39787 Eigenvalues --- 0.40160 0.40352 0.40451 0.40838 0.40956 Eigenvalues --- 0.41060 0.41122 0.41149 0.41177 0.42512 Eigenvalues --- 0.42814 0.43681 0.43772 0.45032 0.45176 Eigenvalues --- 0.45257 0.45286 0.45931 0.46134 0.46208 Eigenvalues --- 0.46320 0.49388 0.49994 0.52696 0.53825 Eigenvalues --- 0.81887 RFO step: Lambda=-2.29054567D-02 EMin= 2.53908719D-03 Quartic linear search produced a step of -0.68710. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.31570049 RMS(Int)= 0.00961809 Iteration 2 RMS(Cart)= 0.14917228 RMS(Int)= 0.00145018 Iteration 3 RMS(Cart)= 0.00403758 RMS(Int)= 0.00013753 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00013753 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013753 ITry= 1 IFail=0 DXMaxC= 1.78D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77774 -0.00245 0.02766 -0.01831 0.00936 4.78709 R2 4.79914 -0.00421 0.03053 -0.02203 0.00850 4.80764 R3 3.65557 -0.00350 -0.01851 0.00736 -0.01098 3.64459 R4 3.68869 -0.00171 0.00223 0.00221 0.00441 3.69310 R5 4.79146 -0.00367 0.03401 -0.02316 0.01085 4.80232 R6 4.76241 -0.00279 0.02684 -0.01846 0.00838 4.77079 R7 3.63835 -0.00142 -0.01446 0.00476 -0.00953 3.62882 R8 3.71362 -0.00165 0.00135 0.00373 0.00505 3.71866 R9 2.61742 0.00012 0.00691 -0.00652 0.00040 2.61783 R10 2.74845 -0.02929 -0.00777 -0.00445 -0.01221 2.73623 R11 2.70869 -0.00560 -0.00332 0.00109 -0.00222 2.70646 R12 2.03450 0.00072 0.01926 -0.01693 0.00233 2.03684 R13 2.65538 0.00564 0.01006 -0.00693 0.00315 2.65853 R14 2.05395 -0.00085 0.00394 -0.00387 0.00007 2.05402 R15 2.57428 0.01402 0.00851 -0.00351 0.00499 2.57928 R16 2.05166 -0.00063 0.00261 -0.00259 0.00002 2.05168 R17 2.68252 0.00233 0.01346 -0.01138 0.00206 2.68458 R18 2.68520 -0.00022 0.01213 -0.01113 0.00100 2.68619 R19 2.73080 -0.01264 -0.01892 0.01191 -0.00705 2.72375 R20 2.05183 -0.00065 0.00284 -0.00281 0.00003 2.05187 R21 2.57600 0.01281 0.00758 -0.00306 0.00454 2.58054 R22 2.05389 -0.00079 0.00401 -0.00391 0.00010 2.05399 R23 2.65597 0.00623 0.01043 -0.00709 0.00337 2.65934 R24 2.04816 -0.00262 0.00279 -0.00354 -0.00076 2.04740 R25 2.62479 0.00452 0.00330 -0.00175 0.00156 2.62635 R26 2.73854 -0.02681 -0.00540 -0.00545 -0.01087 2.72768 R27 2.69736 0.00787 0.00338 -0.00037 0.00301 2.70037 R28 2.91144 -0.00086 -0.01014 0.00839 -0.00175 2.90968 R29 2.71098 -0.02558 0.01866 -0.02820 -0.00956 2.70142 R30 2.49962 0.00039 0.01761 -0.01562 0.00181 2.50142 R31 2.90612 0.00248 -0.00342 0.00415 0.00074 2.90686 R32 2.92204 0.00035 -0.00982 0.00866 -0.00116 2.92088 R33 2.89485 0.00109 -0.00073 0.00115 0.00042 2.89527 R34 2.06328 0.00060 0.01198 -0.01040 0.00157 2.06486 R35 2.06434 -0.00314 0.00413 -0.00498 -0.00085 2.06350 R36 2.06958 -0.00062 0.00210 -0.00213 -0.00003 2.06955 R37 2.06969 -0.00053 0.00241 -0.00237 0.00004 2.06974 R38 2.06752 -0.00169 0.00386 -0.00414 -0.00028 2.06724 R39 2.05875 0.00054 0.01551 -0.01357 0.00194 2.06069 R40 2.06479 -0.00068 0.00539 -0.00509 0.00030 2.06509 R41 2.06728 -0.00066 0.00903 -0.00831 0.00072 2.06800 R42 2.06798 -0.00033 0.00173 -0.00168 0.00005 2.06804 R43 2.67402 -0.00018 0.00505 -0.00472 0.00033 2.67436 R44 2.66444 -0.00313 0.00184 -0.00274 -0.00090 2.66354 R45 2.70822 -0.00052 -0.00477 0.00419 -0.00058 2.70764 R46 2.64011 -0.00023 0.00406 -0.00383 0.00024 2.64034 R47 2.83635 0.00288 -0.01192 0.01180 -0.00012 2.83623 R48 2.05281 -0.00039 0.00293 -0.00278 0.00015 2.05296 R49 2.63266 -0.00034 0.00548 -0.00517 0.00030 2.63296 R50 2.05435 -0.00094 0.00362 -0.00362 0.00000 2.05436 R51 2.62594 -0.00049 0.00464 -0.00447 0.00017 2.62611 R52 2.05325 -0.00036 0.00309 -0.00291 0.00018 2.05343 R53 2.65057 -0.00136 0.00436 -0.00449 -0.00013 2.65044 R54 2.82627 0.00656 -0.01067 0.01223 0.00156 2.82783 R55 2.06700 -0.00228 0.00461 -0.00505 -0.00044 2.06656 R56 2.06756 -0.00089 0.00417 -0.00408 0.00009 2.06765 R57 2.07778 -0.00292 0.01077 -0.01080 -0.00002 2.07775 R58 2.06875 -0.00068 0.00243 -0.00245 -0.00002 2.06874 R59 2.06042 -0.00105 0.01610 -0.01475 0.00135 2.06177 R60 2.07525 -0.00209 0.01114 -0.01077 0.00037 2.07562 R61 2.68178 -0.01763 0.03604 -0.04102 -0.00500 2.67678 R62 2.48846 -0.00929 0.02535 -0.02523 -0.00007 2.48839 R63 2.78222 0.00847 -0.00227 0.00538 0.00311 2.78533 R64 2.70238 -0.00303 -0.00178 0.00059 -0.00119 2.70119 R65 2.06837 -0.00177 0.00661 -0.00662 -0.00001 2.06836 R66 2.07033 -0.00357 0.01142 -0.01165 -0.00023 2.07011 R67 2.08256 -0.00301 0.01829 -0.01745 0.00084 2.08340 R68 2.66408 -0.00397 0.00337 -0.00445 -0.00108 2.66301 R69 2.66864 -0.00157 0.00672 -0.00674 -0.00002 2.66863 R70 2.82728 0.00654 -0.01085 0.01239 0.00153 2.82882 R71 2.64664 -0.00136 0.00414 -0.00428 -0.00014 2.64650 R72 2.06913 0.00032 0.00486 -0.00419 0.00067 2.06979 R73 2.07377 -0.00164 0.01619 -0.01503 0.00115 2.07492 R74 2.06725 -0.00119 0.00437 -0.00439 -0.00002 2.06724 R75 2.05262 -0.00036 0.00323 -0.00304 0.00019 2.05281 R76 2.62952 -0.00004 0.00413 -0.00383 0.00029 2.62982 R77 2.05442 -0.00094 0.00366 -0.00366 0.00000 2.05442 R78 2.63155 0.00030 0.00497 -0.00449 0.00048 2.63203 R79 2.05291 -0.00038 0.00299 -0.00283 0.00016 2.05307 R80 2.64197 -0.00034 0.00449 -0.00426 0.00023 2.64221 R81 2.83477 0.00317 -0.01145 0.01150 0.00006 2.83482 R82 2.07006 -0.00153 0.00396 -0.00416 -0.00020 2.06986 R83 2.06793 -0.00092 0.00432 -0.00423 0.00009 2.06801 R84 2.07634 -0.00266 0.00979 -0.00982 -0.00002 2.07632 A1 1.93238 0.00178 0.01094 -0.00579 0.00530 1.93767 A2 2.00995 0.00161 0.01191 -0.00531 0.00670 2.01665 A3 2.04553 0.00559 0.00320 0.00334 0.00649 2.05202 A4 2.22914 -0.00642 -0.03518 0.01052 -0.02488 2.20426 A5 1.91734 -0.00054 0.01161 0.00094 0.01243 1.92977 A6 1.21155 -0.00087 -0.00309 0.00013 -0.00268 1.20887 A7 1.97205 0.00131 0.00784 -0.00427 0.00370 1.97575 A8 2.16001 -0.00531 -0.03162 0.00913 -0.02275 2.13727 A9 1.86294 -0.00194 0.00632 0.00635 0.01232 1.87526 A10 2.04022 0.00075 0.01017 -0.00496 0.00542 2.04565 A11 2.07994 0.00777 0.00768 0.00015 0.00791 2.08785 A12 1.21198 -0.00124 0.00131 -0.00443 -0.00271 1.20927 A13 2.07570 0.00250 0.01528 -0.01151 0.00342 2.07912 A14 2.04334 0.04706 0.03148 0.00194 0.03303 2.07637 A15 2.15970 -0.04932 -0.04401 0.01211 -0.03228 2.12742 A16 2.08443 0.00216 0.02336 -0.01725 0.00603 2.09045 A17 2.15631 -0.00956 -0.02243 0.01303 -0.00943 2.14688 A18 2.04153 0.00741 -0.00033 0.00467 0.00426 2.04579 A19 2.08232 -0.00050 -0.00446 0.00242 -0.00208 2.08024 A20 2.08333 0.00100 0.00622 -0.00241 0.00378 2.08711 A21 2.11707 -0.00048 -0.00148 0.00026 -0.00126 2.11580 A22 2.11748 0.00116 -0.00280 0.00242 -0.00036 2.11712 A23 2.09447 -0.00140 0.00228 -0.00161 0.00064 2.09511 A24 2.07116 0.00024 0.00054 -0.00081 -0.00025 2.07091 A25 2.02344 0.02365 0.01768 -0.00085 0.01689 2.04033 A26 2.12931 -0.01170 -0.00849 0.00022 -0.00829 2.12102 A27 2.13043 -0.01195 -0.00919 0.00064 -0.00860 2.12183 A28 2.06782 0.00074 0.00163 -0.00128 0.00037 2.06819 A29 2.10124 -0.00251 0.00003 -0.00072 -0.00073 2.10051 A30 2.11412 0.00177 -0.00165 0.00200 0.00036 2.11448 A31 2.11767 -0.00152 -0.00147 -0.00036 -0.00186 2.11581 A32 2.08117 0.00241 0.00720 -0.00251 0.00466 2.08582 A33 2.08393 -0.00087 -0.00548 0.00311 -0.00240 2.08152 A34 2.04687 0.00301 -0.00150 0.00225 0.00071 2.04758 A35 2.14137 -0.00666 -0.01805 0.01141 -0.00668 2.13469 A36 2.09392 0.00366 0.02008 -0.01328 0.00677 2.10069 A37 2.09814 -0.00534 0.00852 -0.01033 -0.00213 2.09602 A38 2.01266 0.06116 0.04337 -0.00116 0.04197 2.05463 A39 2.16984 -0.05570 -0.05020 0.01310 -0.03734 2.13250 A40 2.02608 0.01920 0.00751 0.00287 0.01040 2.03647 A41 2.24415 -0.04333 -0.01948 -0.00514 -0.02457 2.21958 A42 2.01295 0.02413 0.01196 0.00227 0.01415 2.02710 A43 2.21400 -0.02384 -0.00704 -0.00535 -0.01232 2.20168 A44 2.20552 0.01394 0.03715 -0.02143 0.01575 2.22127 A45 1.86199 0.00972 -0.02987 0.02652 -0.00343 1.85856 A46 1.90224 0.00192 0.00194 0.00281 0.00448 1.90672 A47 1.92182 0.00260 -0.02939 0.01877 -0.01065 1.91117 A48 1.92771 -0.00261 0.00364 -0.01215 -0.00829 1.91941 A49 1.86498 0.00013 0.03030 -0.01473 0.01550 1.88049 A50 1.90548 -0.00165 -0.00099 0.00404 0.00315 1.90863 A51 1.94016 -0.00028 -0.00476 0.00122 -0.00334 1.93682 A52 1.94807 -0.00028 -0.00060 -0.00012 -0.00071 1.94737 A53 1.96247 -0.00016 0.00334 -0.00267 0.00071 1.96318 A54 1.90772 -0.00340 0.01728 -0.01524 0.00210 1.90981 A55 1.89520 0.00116 -0.00586 0.00463 -0.00123 1.89397 A56 1.86972 0.00134 -0.00699 0.00633 -0.00063 1.86909 A57 1.87706 0.00149 -0.00826 0.00789 -0.00030 1.87676 A58 1.90542 -0.00306 0.01717 -0.01400 0.00317 1.90858 A59 1.94764 -0.00024 0.00626 -0.00492 0.00143 1.94907 A60 1.98203 -0.00048 -0.02091 0.01396 -0.00701 1.97502 A61 1.87361 0.00146 -0.00520 0.00718 0.00213 1.87575 A62 1.86060 0.00153 0.00287 -0.00072 0.00200 1.86261 A63 1.88957 0.00099 0.00017 -0.00146 -0.00126 1.88832 A64 1.97250 -0.00173 0.00246 -0.00372 -0.00123 1.97126 A65 1.94546 -0.00122 0.00251 -0.00320 -0.00066 1.94480 A66 1.91861 -0.00183 0.01612 -0.01270 0.00349 1.92210 A67 1.87234 0.00180 -0.00735 0.00553 -0.00183 1.87051 A68 1.87851 0.00169 -0.00811 0.00789 -0.00016 1.87835 A69 1.87231 0.00162 -0.00725 0.00755 0.00036 1.87267 A70 2.11212 0.00154 -0.00165 0.00197 0.00032 2.11244 A71 2.02003 0.00854 0.01306 -0.00646 0.00660 2.02663 A72 2.14851 -0.01013 -0.01188 0.00421 -0.00768 2.14083 A73 2.07194 -0.00184 0.00124 -0.00205 -0.00080 2.07114 A74 2.11928 0.00337 -0.00042 0.00218 0.00177 2.12104 A75 2.09157 -0.00152 -0.00087 -0.00012 -0.00099 2.09058 A76 2.08203 -0.00130 0.00566 -0.00533 0.00033 2.08235 A77 2.10864 0.00099 -0.00345 0.00351 0.00006 2.10870 A78 2.09248 0.00031 -0.00223 0.00182 -0.00041 2.09208 A79 2.09407 0.00065 -0.00294 0.00276 -0.00018 2.09389 A80 2.09278 -0.00102 0.00525 -0.00484 0.00040 2.09318 A81 2.09631 0.00036 -0.00233 0.00207 -0.00026 2.09605 A82 2.09215 0.00044 -0.00035 0.00043 0.00008 2.09223 A83 2.11751 0.00049 -0.00632 0.00545 -0.00087 2.11664 A84 2.07347 -0.00093 0.00667 -0.00589 0.00078 2.07424 A85 2.06220 -0.00021 0.00480 -0.00423 0.00057 2.06277 A86 2.15154 -0.00111 -0.00931 0.00722 -0.00210 2.14944 A87 2.06907 0.00130 0.00450 -0.00307 0.00142 2.07050 A88 1.97475 -0.00025 -0.00002 -0.00013 -0.00013 1.97462 A89 1.94917 -0.00291 0.01334 -0.01215 0.00120 1.95037 A90 1.93529 0.00059 -0.00535 0.00428 -0.00108 1.93421 A91 1.87795 0.00125 -0.00493 0.00496 0.00005 1.87800 A92 1.85181 0.00020 0.00098 -0.00078 0.00021 1.85203 A93 1.86896 0.00138 -0.00494 0.00469 -0.00028 1.86868 A94 1.95226 -0.00234 0.01061 -0.00946 0.00117 1.95343 A95 1.98275 -0.00046 0.00397 -0.00337 0.00063 1.98338 A96 1.92809 -0.00055 -0.00366 0.00198 -0.00169 1.92640 A97 1.87785 0.00161 -0.00636 0.00649 0.00017 1.87802 A98 1.87331 0.00104 -0.00179 0.00226 0.00047 1.87377 A99 1.84313 0.00102 -0.00399 0.00318 -0.00082 1.84231 A100 1.88733 0.01085 -0.03394 0.02993 -0.00420 1.88313 A101 2.15853 -0.00306 0.00429 -0.00358 0.00069 2.15922 A102 2.23617 -0.00791 0.02903 -0.02706 0.00195 2.23812 A103 1.94698 0.00791 0.00887 0.01759 0.02608 1.97306 A104 1.57998 -0.00016 0.01981 -0.01161 0.00800 1.58798 A105 2.10225 0.00677 0.00603 0.01561 0.02143 2.12368 A106 1.62724 -0.00860 0.01332 -0.01429 -0.00105 1.62619 A107 2.34896 0.00618 -0.03329 0.02933 -0.00399 2.34498 A108 2.30284 0.00226 0.01784 -0.01502 0.00303 2.30587 A109 2.00633 0.00510 0.00117 0.01942 0.02091 2.02724 A110 1.57624 -0.00353 0.01683 -0.00985 0.00688 1.58312 A111 2.02579 0.01404 0.04028 0.00476 0.04449 2.07027 A112 1.60069 -0.00615 0.01499 -0.01495 -0.00003 1.60065 A113 2.38844 0.01526 -0.03685 0.03623 -0.00086 2.38758 A114 2.27800 -0.00955 0.01783 -0.02231 -0.00419 2.27381 A115 1.96227 -0.00260 0.01205 -0.01099 0.00117 1.96344 A116 1.94871 -0.00103 0.01269 -0.01033 0.00246 1.95116 A117 1.89853 -0.00245 0.01166 -0.01083 0.00094 1.89947 A118 1.90976 0.00242 -0.01435 0.01272 -0.00153 1.90823 A119 1.89335 0.00205 -0.01085 0.00968 -0.00107 1.89228 A120 1.84681 0.00193 -0.01384 0.01149 -0.00226 1.84455 A121 2.14084 -0.01375 -0.00502 -0.00337 -0.00839 2.13245 A122 2.02484 0.01037 0.00840 -0.00138 0.00701 2.03186 A123 2.11651 0.00340 -0.00362 0.00475 0.00113 2.11764 A124 2.12872 -0.00283 -0.00657 0.00400 -0.00257 2.12615 A125 2.06346 -0.00078 0.00551 -0.00515 0.00036 2.06383 A126 2.09098 0.00361 0.00104 0.00114 0.00218 2.09316 A127 1.95973 0.00055 -0.00264 0.00263 0.00001 1.95973 A128 1.94775 -0.00006 -0.00472 0.00310 -0.00162 1.94613 A129 1.95015 -0.00279 0.01468 -0.01303 0.00164 1.95179 A130 1.86352 0.00001 0.00226 -0.00188 0.00039 1.86391 A131 1.87167 0.00060 -0.00230 0.00279 0.00051 1.87217 A132 1.86554 0.00190 -0.00799 0.00707 -0.00094 1.86459 A133 2.07679 -0.00066 0.00679 -0.00581 0.00098 2.07776 A134 2.11395 -0.00012 -0.00566 0.00457 -0.00109 2.11286 A135 2.09244 0.00078 -0.00115 0.00124 0.00009 2.09254 A136 2.09491 0.00017 -0.00232 0.00191 -0.00041 2.09450 A137 2.09452 -0.00060 0.00485 -0.00418 0.00066 2.09518 A138 2.09375 0.00042 -0.00253 0.00227 -0.00026 2.09350 A139 2.09304 0.00033 -0.00222 0.00182 -0.00040 2.09264 A140 2.10916 0.00079 -0.00309 0.00313 0.00004 2.10920 A141 2.08097 -0.00113 0.00530 -0.00495 0.00035 2.08133 A142 2.06876 -0.00269 0.00196 -0.00312 -0.00116 2.06760 A143 2.12002 0.00250 0.00074 0.00075 0.00148 2.12151 A144 2.09436 0.00019 -0.00271 0.00238 -0.00033 2.09403 A145 1.96857 -0.00024 0.00131 -0.00111 0.00021 1.96878 A146 1.94845 -0.00279 0.01270 -0.01163 0.00108 1.94953 A147 1.94259 0.00055 -0.00557 0.00445 -0.00112 1.94147 A148 1.87681 0.00157 -0.00669 0.00644 -0.00023 1.87658 A149 1.85434 -0.00003 0.00147 -0.00123 0.00024 1.85459 A150 1.86729 0.00118 -0.00409 0.00390 -0.00022 1.86708 D1 -0.16889 -0.00463 -0.02061 -0.01794 -0.03846 -0.20734 D2 1.98253 0.00493 -0.00125 -0.00145 -0.00268 1.97984 D3 2.43216 -0.01054 -0.04180 -0.02161 -0.06347 2.36869 D4 -1.69961 -0.00098 -0.02244 -0.00511 -0.02769 -1.72731 D5 -2.11122 -0.01026 -0.02048 -0.02292 -0.04334 -2.15456 D6 0.04019 -0.00070 -0.00112 -0.00642 -0.00756 0.03263 D7 -1.93769 0.00096 -0.01047 0.01397 0.00325 -1.93443 D8 1.29696 0.00287 0.00726 0.01566 0.02313 1.32009 D9 2.12058 -0.00580 -0.04014 0.01842 -0.02178 2.09880 D10 -0.92796 -0.00389 -0.02241 0.02010 -0.00190 -0.92986 D11 -0.04366 0.00120 0.00121 0.00719 0.00837 -0.03528 D12 -3.09220 0.00311 0.01894 0.00888 0.02825 -3.06395 D13 2.58084 -0.01361 -0.06907 -0.01165 -0.08093 2.49991 D14 -1.62262 0.00178 -0.01319 -0.00637 -0.01979 -1.64241 D15 -0.03676 -0.00700 -0.04391 -0.00990 -0.05381 -0.09057 D16 2.04297 0.00839 0.01197 -0.00461 0.00732 2.05029 D17 -2.01197 -0.01521 -0.05133 -0.00928 -0.06072 -2.07269 D18 0.06775 0.00018 0.00456 -0.00399 0.00041 0.06817 D19 2.02941 -0.00535 -0.04070 0.01233 -0.02838 2.00103 D20 -0.92356 -0.00044 -0.02468 0.02379 -0.00045 -0.92402 D21 -1.99498 0.00123 -0.01621 0.01253 -0.00383 -1.99882 D22 1.33523 0.00614 -0.00018 0.02400 0.02409 1.35932 D23 -0.07306 0.00002 -0.00520 0.00471 -0.00031 -0.07336 D24 -3.02603 0.00493 0.01083 0.01618 0.02762 -2.99841 D25 3.06682 -0.00136 0.01868 0.00501 0.02340 3.09022 D26 -0.02718 -0.00198 -0.00519 -0.00670 -0.01195 -0.03913 D27 0.02260 -0.00114 -0.02597 -0.02335 -0.04927 -0.02667 D28 -3.07140 -0.00177 -0.04984 -0.03506 -0.08461 3.12717 D29 -0.01406 0.00263 0.01714 0.01777 0.03496 0.02090 D30 3.13256 0.00270 0.01898 0.01951 0.03855 -3.11208 D31 3.02324 0.00836 0.06646 0.04742 0.11379 3.13704 D32 -0.11332 0.00843 0.06830 0.04915 0.11738 0.00406 D33 1.65952 0.00737 0.08909 0.04631 0.13587 1.79539 D34 -0.15742 -0.00177 0.05332 0.04018 0.09354 -0.06388 D35 -1.37957 0.00407 0.04089 0.01793 0.05879 -1.32078 D36 3.08668 -0.00507 0.00512 0.01180 0.01646 3.10314 D37 -3.13351 0.00050 0.00678 0.00286 0.00970 -3.12381 D38 0.04047 -0.00017 -0.00798 -0.00641 -0.01430 0.02617 D39 0.05459 0.00000 -0.01672 -0.00801 -0.02486 0.02973 D40 -3.05460 -0.00066 -0.03148 -0.01728 -0.04886 -3.10347 D41 3.11826 0.00069 0.01042 0.00767 0.01800 3.13626 D42 -0.01014 0.00105 0.00763 0.00754 0.01509 0.00494 D43 0.00973 0.00001 -0.00462 -0.00183 -0.00649 0.00324 D44 -3.11868 0.00037 -0.00741 -0.00196 -0.00941 -3.12808 D45 3.10564 0.00026 0.00561 0.00525 0.01078 3.11642 D46 -0.03176 0.00026 0.00499 0.00506 0.00998 -0.02179 D47 -0.02311 0.00060 0.00291 0.00510 0.00794 -0.01517 D48 3.12267 0.00060 0.00230 0.00490 0.00714 3.12981 D49 -0.01326 0.00072 0.00314 0.00529 0.00838 -0.00488 D50 3.12412 0.00015 0.00417 0.00406 0.00814 3.13226 D51 3.12414 0.00072 0.00376 0.00548 0.00919 3.13333 D52 -0.02166 0.00015 0.00479 0.00425 0.00894 -0.01272 D53 0.04315 -0.00181 -0.01716 -0.01738 -0.03461 0.00854 D54 -3.10279 -0.00207 -0.01889 -0.01890 -0.03791 -3.14070 D55 -3.09399 -0.00189 -0.01786 -0.01758 -0.03551 -3.12951 D56 0.04325 -0.00215 -0.01960 -0.01910 -0.03881 0.00444 D57 -3.12934 0.00073 -0.00482 -0.00012 -0.00492 -3.13425 D58 -0.01913 0.00146 0.00917 0.00896 0.01807 -0.00106 D59 0.00793 0.00014 -0.00376 -0.00140 -0.00517 0.00276 D60 3.11814 0.00088 0.01023 0.00768 0.01781 3.13596 D61 -3.05591 -0.00047 -0.02474 -0.01426 -0.03898 -3.09490 D62 0.03699 -0.00015 -0.00755 -0.00571 -0.01317 0.02383 D63 0.05491 0.00023 -0.01100 -0.00542 -0.01645 0.03846 D64 -3.13537 0.00056 0.00619 0.00313 0.00937 -3.12600 D65 -0.01317 -0.00263 -0.00857 -0.01039 -0.01902 -0.03219 D66 -3.08156 -0.00208 -0.04944 -0.03417 -0.08329 3.11834 D67 3.07847 -0.00232 0.00875 -0.00117 0.00738 3.08585 D68 0.01009 -0.00177 -0.03211 -0.02496 -0.05689 -0.04680 D69 3.11077 0.00325 0.01945 0.02014 0.03961 -3.13280 D70 -0.02583 0.00333 0.02129 0.02186 0.04319 0.01737 D71 -0.11096 0.00802 0.06496 0.04543 0.11041 -0.00055 D72 3.03562 0.00810 0.06681 0.04715 0.11399 -3.13357 D73 1.65304 0.00367 0.07165 0.02251 0.09470 1.74774 D74 -0.15429 -0.00339 0.02367 0.02015 0.04373 -0.11056 D75 -1.41194 0.00157 0.02837 -0.00124 0.02723 -1.38472 D76 3.06391 -0.00549 -0.01961 -0.00359 -0.02374 3.04017 D77 -2.13241 0.00623 -0.02542 -0.01511 -0.04057 -2.17298 D78 2.11031 0.00345 -0.04614 -0.00969 -0.05580 2.05451 D79 -0.03911 0.00380 -0.02316 -0.01581 -0.03898 -0.07809 D80 0.93879 0.00282 -0.02108 -0.01972 -0.04084 0.89795 D81 -1.10167 0.00004 -0.04181 -0.01430 -0.05606 -1.15774 D82 3.03209 0.00040 -0.01882 -0.02042 -0.03924 2.99285 D83 3.02445 -0.00153 0.00808 0.00314 0.01153 3.03598 D84 -1.24171 0.00980 0.03415 0.02110 0.05539 -1.18632 D85 -0.05798 0.00089 0.00249 0.00841 0.01099 -0.04699 D86 1.95905 0.01223 0.02856 0.02637 0.05486 2.01390 D87 -3.02526 0.00313 -0.00654 -0.00376 -0.01041 -3.03567 D88 0.02725 0.00166 -0.02915 -0.00159 -0.03016 -0.00291 D89 0.05755 -0.00094 -0.00276 -0.00831 -0.01111 0.04644 D90 3.11006 -0.00241 -0.02537 -0.00614 -0.03086 3.07919 D91 0.99114 -0.00175 0.00224 -0.00929 -0.00696 0.98418 D92 -1.14370 -0.00294 0.00790 -0.01330 -0.00535 -1.14904 D93 3.05626 -0.00243 0.00434 -0.01127 -0.00683 3.04943 D94 3.06743 0.00244 -0.01461 0.00622 -0.00839 3.05905 D95 0.93260 0.00125 -0.00895 0.00221 -0.00678 0.92582 D96 -1.15063 0.00176 -0.01251 0.00424 -0.00826 -1.15889 D97 -1.11586 0.00127 -0.00279 0.00138 -0.00148 -1.11734 D98 3.03249 0.00007 0.00286 -0.00263 0.00013 3.03263 D99 0.94926 0.00059 -0.00069 -0.00060 -0.00135 0.94791 D100 -3.13311 0.00151 0.01511 0.00606 0.02133 -3.11178 D101 1.08187 0.00180 0.00636 0.00914 0.01577 1.09764 D102 -1.05973 0.00104 0.01689 0.00440 0.02157 -1.03816 D103 1.08654 -0.00227 0.01201 0.00108 0.01285 1.09939 D104 -0.98167 -0.00197 0.00326 0.00415 0.00730 -0.97437 D105 -3.12326 -0.00274 0.01379 -0.00059 0.01309 -3.11017 D106 -0.99099 -0.00019 -0.00296 0.00450 0.00137 -0.98962 D107 -3.05920 0.00010 -0.01171 0.00758 -0.00419 -3.06339 D108 1.08239 -0.00067 -0.00118 0.00283 0.00161 1.08400 D109 1.03188 0.00077 -0.01708 0.00731 -0.00965 1.02223 D110 -1.07850 0.00055 -0.01112 0.00511 -0.00592 -1.08442 D111 3.13096 0.00048 -0.01428 0.00596 -0.00822 3.12274 D112 3.12324 0.00050 -0.01306 0.00584 -0.00727 3.11597 D113 1.01286 0.00027 -0.00710 0.00365 -0.00354 1.00932 D114 -1.06087 0.00020 -0.01026 0.00449 -0.00584 -1.06671 D115 -1.10684 -0.00053 0.02076 -0.00899 0.01175 -1.09509 D116 3.06596 -0.00075 0.02672 -0.01119 0.01548 3.08144 D117 0.99224 -0.00082 0.02355 -0.01035 0.01318 1.00542 D118 0.05015 0.00082 0.00335 0.00366 0.00702 0.05717 D119 -3.06120 0.00063 0.00483 0.00317 0.00800 -3.05320 D120 3.11773 -0.00019 -0.00358 -0.00026 -0.00383 3.11390 D121 0.00638 -0.00039 -0.00211 -0.00075 -0.00285 0.00353 D122 -0.05109 -0.00096 -0.00194 -0.00403 -0.00598 -0.05707 D123 3.06076 -0.00164 -0.00264 -0.00731 -0.00996 3.05080 D124 -3.11308 -0.00073 0.00426 0.00065 0.00494 -3.10814 D125 -0.00124 -0.00141 0.00357 -0.00262 0.00096 -0.00028 D126 -1.59083 -0.00412 -0.00612 -0.00845 -0.01462 -1.60546 D127 1.67581 -0.00123 0.02033 -0.00777 0.01260 1.68841 D128 1.47504 -0.00458 -0.01265 -0.01258 -0.02527 1.44976 D129 -1.54151 -0.00169 0.01379 -0.01190 0.00195 -1.53956 D130 3.13299 -0.00032 0.00041 -0.00099 -0.00058 3.13241 D131 -0.01761 -0.00017 -0.00214 -0.00085 -0.00298 -0.02059 D132 -0.03835 -0.00004 -0.00103 -0.00047 -0.00150 -0.03985 D133 3.09423 0.00010 -0.00358 -0.00033 -0.00390 3.09033 D134 -0.80725 -0.00049 0.00194 -0.00168 0.00025 -0.80700 D135 -2.92932 0.00023 -0.00162 0.00099 -0.00061 -2.92993 D136 1.27095 0.00001 -0.00054 0.00023 -0.00032 1.27063 D137 2.36492 -0.00068 0.00340 -0.00214 0.00124 2.36616 D138 0.24285 0.00003 -0.00016 0.00053 0.00038 0.24323 D139 -1.84007 -0.00018 0.00091 -0.00023 0.00067 -1.83940 D140 3.13739 -0.00000 0.00145 0.00015 0.00160 3.13900 D141 -0.01281 -0.00025 -0.00066 -0.00130 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0.04141 2.00444 D160 2.99391 -0.00349 -0.01453 -0.01133 -0.02585 2.96806 D161 -1.22652 0.00414 0.00981 0.00669 0.01606 -1.21046 D162 0.09773 0.00088 0.00410 -0.00389 0.00010 0.09783 D163 3.06981 0.00066 -0.02089 -0.00429 -0.02440 3.04541 D164 -2.99312 0.00340 0.01599 0.01133 0.02700 -2.96612 D165 -0.02104 0.00319 -0.00899 0.01093 0.00250 -0.01854 D166 2.96850 0.00106 0.01008 0.00862 0.01851 2.98701 D167 0.81426 0.00060 0.01006 0.00792 0.01779 0.83204 D168 -1.21734 0.00034 0.01228 0.00648 0.01855 -1.19879 D169 -0.23105 -0.00150 -0.00454 -0.00806 -0.01239 -0.24345 D170 -2.38529 -0.00196 -0.00456 -0.00876 -0.01312 -2.39841 D171 1.86630 -0.00223 -0.00234 -0.01020 -0.01236 1.85394 D172 1.66910 -0.00225 -0.02215 -0.00965 -0.03175 1.63735 D173 -1.42512 -0.00279 -0.01661 -0.00962 -0.02621 -1.45132 D174 -1.22338 0.00226 0.00364 0.00089 0.00450 -1.21888 D175 1.96559 0.00172 0.00917 0.00092 0.01004 1.97564 D176 0.04032 -0.00040 -0.00583 -0.00224 -0.00806 0.03226 D177 -3.09437 -0.00027 -0.00332 -0.00054 -0.00385 -3.09822 D178 3.13210 0.00031 -0.01127 -0.00245 -0.01373 3.11836 D179 -0.00259 0.00045 -0.00876 -0.00075 -0.00952 -0.01212 D180 3.09867 -0.00023 0.00178 0.00065 0.00244 3.10112 D181 -0.03400 -0.00043 0.00336 0.00036 0.00373 -0.03027 D182 0.00375 -0.00026 0.00728 0.00092 0.00822 0.01196 D183 -3.12893 -0.00045 0.00886 0.00063 0.00950 -3.11942 D184 1.11517 0.00066 -0.00260 0.00271 0.00011 1.11528 D185 -0.97650 0.00031 -0.00041 0.00113 0.00075 -0.97576 D186 -3.06417 -0.00016 0.00306 -0.00111 0.00194 -3.06223 D187 -2.03343 0.00051 -0.00513 0.00096 -0.00418 -2.03761 D188 2.15808 0.00015 -0.00293 -0.00062 -0.00354 2.15454 D189 0.07041 -0.00032 0.00054 -0.00286 -0.00235 0.06806 D190 3.13860 -0.00017 0.00143 -0.00025 0.00118 3.13978 D191 0.00133 -0.00030 0.00414 0.00015 0.00427 0.00560 D192 0.00376 -0.00001 0.00393 0.00140 0.00533 0.00908 D193 -3.13352 -0.00015 0.00664 0.00180 0.00842 -3.12509 D194 3.14128 0.00010 -0.00177 -0.00019 -0.00197 3.13932 D195 -0.00128 -0.00004 0.00190 0.00026 0.00214 0.00086 D196 0.00405 -0.00003 0.00092 0.00023 0.00115 0.00520 D197 -3.13851 -0.00017 0.00459 0.00068 0.00526 -3.13326 D198 3.13943 0.00033 -0.00501 -0.00007 -0.00507 3.13437 D199 0.00247 0.00025 -0.00343 -0.00009 -0.00351 -0.00105 D200 -0.00313 0.00019 -0.00134 0.00038 -0.00096 -0.00409 D201 -3.14009 0.00011 0.00024 0.00036 0.00059 -3.13950 D202 -0.00365 -0.00009 -0.00113 -0.00049 -0.00159 -0.00524 D203 3.12916 0.00011 -0.00266 -0.00021 -0.00285 3.12631 D204 -3.14065 -0.00018 0.00047 -0.00052 -0.00004 -3.14069 D205 -0.00784 0.00003 -0.00106 -0.00024 -0.00130 -0.00914 D206 -0.74444 -0.00008 0.00063 -0.00032 0.00030 -0.74414 D207 -2.86002 0.00009 -0.00097 0.00061 -0.00034 -2.86036 D208 1.33792 0.00010 -0.00049 0.00046 -0.00003 1.33789 D209 2.40620 -0.00026 0.00221 -0.00059 0.00161 2.40780 D210 0.29062 -0.00009 0.00061 0.00034 0.00097 0.29159 D211 -1.79462 -0.00008 0.00109 0.00020 0.00128 -1.79335 Item Value Threshold Converged? Maximum Force 0.061161 0.000450 NO RMS Force 0.007338 0.000300 NO Maximum Displacement 1.784327 0.001800 NO RMS Displacement 0.461120 0.001200 NO Predicted change in Energy=-5.837556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 04:47:37 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.07D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.703020 -0.112708 -0.989159 2 13 0 1.991128 0.103991 0.761757 3 6 0 -1.066186 2.303522 0.310797 4 6 0 -2.079437 3.131328 0.765878 5 1 0 -2.928404 2.707030 1.276744 6 6 0 -2.070007 4.526132 0.582548 7 1 0 -2.889987 5.118597 0.980115 8 6 0 -1.040338 5.109409 -0.097529 9 1 0 -1.007410 6.182464 -0.259444 10 6 0 0.010284 4.308986 -0.620662 11 6 0 1.032166 4.981747 -1.344356 12 1 0 0.958915 6.058389 -1.464517 13 6 0 2.081296 4.282224 -1.868526 14 1 0 2.873876 4.783003 -2.418478 15 6 0 2.145182 2.888287 -1.686214 16 1 0 3.014963 2.374895 -2.078323 17 6 0 1.158049 2.181610 -1.009656 18 6 0 0.036099 2.880559 -0.429853 19 6 0 -2.221211 0.336722 1.331920 20 6 0 -2.453174 0.537857 2.840738 21 6 0 -2.525756 -0.835355 3.530093 22 1 0 -1.627653 -1.428130 3.340443 23 1 0 -3.396400 -1.414745 3.216004 24 1 0 -2.596135 -0.695487 4.614000 25 6 0 -3.807011 1.249339 3.064337 26 1 0 -3.955474 1.418506 4.136220 27 1 0 -4.645421 0.643594 2.708199 28 1 0 -3.863257 2.225668 2.581905 29 6 0 -1.301471 1.348559 3.443819 30 1 0 -1.180487 2.329151 2.976903 31 1 0 -0.346940 0.822874 3.343331 32 1 0 -1.473376 1.509445 4.512548 33 6 0 -4.037467 -1.299878 0.722161 34 6 0 -5.307830 -0.751893 0.424327 35 6 0 -6.438538 -1.557937 0.579208 36 1 0 -7.419678 -1.145254 0.361783 37 6 0 -6.319449 -2.882586 0.994436 38 1 0 -7.208674 -3.496677 1.112739 39 6 0 -5.062636 -3.421064 1.242771 40 1 0 -4.968978 -4.461669 1.541312 41 6 0 -3.899344 -2.650512 1.100789 42 6 0 -5.456927 0.651157 -0.087355 43 1 0 -4.864669 1.378704 0.474623 44 1 0 -6.499208 0.983127 -0.062530 45 1 0 -5.119719 0.724354 -1.131306 46 6 0 -2.572721 -3.308434 1.316409 47 1 0 -2.614261 -4.061949 2.109454 48 1 0 -1.773322 -2.609464 1.566955 49 1 0 -2.243859 -3.815634 0.399339 50 6 0 2.368568 0.141104 -1.608304 51 53 0 -2.582302 1.257621 -2.929848 52 53 0 -0.682021 -2.296398 -1.802470 53 53 0 1.179365 -2.066333 1.805224 54 53 0 2.722160 1.815390 2.467710 55 7 0 -1.155453 0.896122 0.560699 56 7 0 -2.913131 -0.437249 0.510708 57 7 0 1.307372 0.764184 -0.906818 58 7 0 3.196473 -0.368595 -0.720192 59 6 0 2.423325 0.027850 -3.076859 60 1 0 3.388932 -0.345201 -3.432420 61 1 0 2.200354 0.981858 -3.566931 62 1 0 1.636630 -0.669192 -3.409610 63 6 0 4.357923 -1.182247 -0.899649 64 6 0 4.277285 -2.519296 -1.337425 65 6 0 2.968654 -3.159560 -1.681501 66 6 0 5.463329 -3.257666 -1.434444 67 1 0 5.416005 -4.290110 -1.768911 68 6 0 6.690499 -2.691912 -1.101825 69 1 0 7.600436 -3.281460 -1.181503 70 6 0 6.753666 -1.371508 -0.663121 71 1 0 7.712165 -0.934302 -0.397646 72 6 0 5.594983 -0.596987 -0.551234 73 6 0 5.683229 0.816951 -0.057918 74 1 0 5.048691 1.505302 -0.626485 75 1 0 6.707803 1.198604 -0.104653 76 1 0 5.359629 0.894064 0.989255 77 1 0 2.485014 -2.680886 -2.539766 78 1 0 2.259891 -3.101573 -0.844900 79 1 0 3.085913 -4.219710 -1.924453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0573524 0.0385894 0.0357307 Leave Link 202 at Sun Oct 29 04:47:37 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5534.9640023786 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2681937824 Hartrees. Nuclear repulsion after empirical dispersion term = 5534.6958085963 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 04:47:37 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28706 LenP2D= 84341. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.24D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 780 780 780 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 04:47:40 2023, MaxMem= 1073741824 cpu: 25.0 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 04:47:41 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999820 0.007070 0.017575 -0.000868 Ang= 2.17 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998999 0.026690 0.034822 -0.008703 Ang= 5.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.13D-01 Max alpha theta= 6.698 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 04:47:42 2023, MaxMem= 1073741824 cpu: 9.9 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.20955757675 DIIS: error= 4.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.20955757675 IErMin= 1 ErrMin= 4.74D-03 ErrMax= 4.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-02 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 50.112 Goal= None Shift= 0.000 GapD= 50.112 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.97D-04 MaxDP=1.85D-02 OVMax= 2.81D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.97D-04 CP: 1.00D+00 E= -2029.26171011945 Delta-E= -0.052152542701 Rises=F Damp=F DIIS: error= 6.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.26171011945 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 6.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-04 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: -0.464D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.105D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=8.23D-03 DE=-5.22D-02 OVMax= 9.44D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-04 CP: 9.99D-01 1.03D+00 E= -2029.26147450248 Delta-E= 0.000235616967 Rises=F Damp=F DIIS: error= 6.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.26171011945 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 6.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 5.72D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.456D-01 0.653D+00 0.393D+00 Coeff-En: 0.000D+00 0.565D+00 0.435D+00 Coeff: -0.125D-01 0.589D+00 0.424D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=4.99D-03 DE= 2.36D-04 OVMax= 9.12D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.54D-05 CP: 9.99D-01 1.06D+00 4.29D-01 E= -2029.26254573626 Delta-E= -0.001071233778 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.26254573626 IErMin= 4 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 5.72D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.239D-01 0.289D+00 0.305D+00 0.430D+00 Coeff-En: 0.000D+00 0.000D+00 0.151D+00 0.849D+00 Coeff: -0.238D-01 0.288D+00 0.304D+00 0.432D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=1.69D-03 DE=-1.07D-03 OVMax= 5.21D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.39D-05 CP: 9.99D-01 1.06D+00 5.13D-01 5.36D-01 E= -2029.26273944555 Delta-E= -0.000193709287 Rises=F Damp=F DIIS: error= 9.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.26273944555 IErMin= 5 ErrMin= 9.68D-05 ErrMax= 9.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.535D-01 0.116D+00 0.271D+00 0.565D+00 Coeff: -0.589D-02 0.535D-01 0.116D+00 0.271D+00 0.565D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=4.40D-04 DE=-1.94D-04 OVMax= 1.73D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.26296899345 Delta-E= -0.000229547903 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26296899345 IErMin= 1 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=4.40D-04 DE=-2.30D-04 OVMax= 1.59D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -2029.26298549815 Delta-E= -0.000016504698 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.26298549815 IErMin= 2 ErrMin= 8.85D-05 ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-06 BMatP= 2.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D+00 0.695D+00 Coeff: 0.305D+00 0.695D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=6.75D-04 DE=-1.65D-05 OVMax= 2.76D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.00D+00 E= -2029.26297769035 Delta-E= 0.000007807800 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.26298549815 IErMin= 2 ErrMin= 8.85D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 9.85D-06 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: 0.128D-01 0.565D+00 0.422D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: 0.611D-02 0.581D+00 0.413D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=4.07D-04 DE= 7.81D-06 OVMax= 1.72D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.01D+00 4.59D-01 E= -2029.26299586971 Delta-E= -0.000018179358 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.26299586971 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 9.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.370D+00 0.273D+00 0.360D+00 Coeff: -0.293D-02 0.370D+00 0.273D+00 0.360D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.08D-05 DE=-1.82D-05 OVMax= 1.33D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.36D-07 CP: 1.00D+00 1.01D+00 4.45D-01 4.35D-01 E= -2029.26299653141 Delta-E= -0.000000661699 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.26299653141 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 6.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.188D+00 0.138D+00 0.206D+00 0.470D+00 Coeff: -0.214D-02 0.188D+00 0.138D+00 0.206D+00 0.470D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.51D-05 DE=-6.62D-07 OVMax= 2.00D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.01D+00 4.41D-01 4.26D-01 6.36D-01 E= -2029.26299654448 Delta-E= -0.000000013079 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.26299654448 IErMin= 6 ErrMin= 5.86D-07 ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-03 0.803D-01 0.590D-01 0.895D-01 0.244D+00 0.528D+00 Coeff: -0.975D-03 0.803D-01 0.590D-01 0.895D-01 0.244D+00 0.528D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=2.78D-06 DE=-1.31D-08 OVMax= 7.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.01D+00 4.41D-01 4.27D-01 6.33D-01 CP: 9.39D-01 E= -2029.26299654480 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.26299654480 IErMin= 7 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.167D-01 0.123D-01 0.190D-01 0.670D-01 0.325D+00 Coeff-Com: 0.560D+00 Coeff: -0.226D-03 0.167D-01 0.123D-01 0.190D-01 0.670D-01 0.325D+00 Coeff: 0.560D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.52D-06 DE=-3.13D-10 OVMax= 3.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.01D+00 4.42D-01 4.27D-01 6.45D-01 CP: 9.56D-01 6.76D-01 E= -2029.26299654485 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.26299654485 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 8.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-04-0.414D-02-0.299D-02-0.438D-02-0.194D-02 0.100D+00 Coeff-Com: 0.347D+00 0.567D+00 Coeff: 0.357D-04-0.414D-02-0.299D-02-0.438D-02-0.194D-02 0.100D+00 Coeff: 0.347D+00 0.567D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.82D-09 MaxDP=5.85D-07 DE=-5.46D-11 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -2029.26299654 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0227 KE= 1.984276393376D+03 PE=-1.578544636078D+04 EE= 6.237211162266D+03 Leave Link 502 at Sun Oct 29 04:51:28 2023, MaxMem= 1073741824 cpu: 1803.2 elap: 225.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28706 LenP2D= 84341. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 04:51:30 2023, MaxMem= 1073741824 cpu: 16.7 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 04:51:30 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 04:52:57 2023, MaxMem= 1073741824 cpu: 696.2 elap: 87.2 (Enter /opt/g16/l716.exe) Dipole =-4.17008948D-02 2.94246297D-01 1.06686574D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003070632 -0.003431483 0.001141748 2 13 0.001963727 -0.003544557 -0.002063121 3 6 -0.005618602 -0.002549487 -0.011544313 4 6 0.001291537 0.005076187 0.001940360 5 1 -0.001782789 -0.001820083 0.003430345 6 6 0.002750084 -0.001855182 -0.002036392 7 1 -0.000545618 -0.000424478 0.000641379 8 6 -0.002134927 -0.001148219 0.001066725 9 1 -0.000255621 -0.000552558 0.000150859 10 6 -0.000126342 0.006993926 0.000763051 11 6 0.002303736 -0.001158686 -0.001406922 12 1 0.000276570 -0.000560006 -0.000228152 13 6 -0.003078219 -0.002470912 0.001840669 14 1 0.000560392 -0.000109721 -0.000864127 15 6 0.000190725 0.006677299 -0.001256200 16 1 0.000421625 -0.001080895 -0.002099773 17 6 0.002513429 -0.004128404 0.011473941 18 6 -0.000397596 -0.001440787 0.000040539 19 6 -0.008299147 0.006574804 0.020326705 20 6 0.001386113 0.003969453 0.007103965 21 6 -0.001987564 -0.006383182 -0.003517506 22 1 -0.000083605 0.001450463 -0.000231048 23 1 -0.001346200 0.001929924 -0.000315542 24 1 0.000074650 0.002539383 0.000813566 25 6 0.005183482 -0.000514348 -0.003135510 26 1 -0.001755760 -0.001587598 0.000155250 27 1 -0.001602154 -0.000000082 -0.000003867 28 1 0.000652975 -0.000992395 -0.002472742 29 6 -0.006517291 0.002516371 -0.001454895 30 1 0.001370337 -0.001594458 -0.000612363 31 1 0.001913518 -0.000308527 0.000226997 32 1 0.001838774 -0.001239391 0.000311980 33 6 0.006051776 0.001614770 -0.004108840 34 6 -0.000362369 -0.002225711 -0.002226307 35 6 -0.000977091 -0.001653089 -0.000476262 36 1 -0.000717025 0.000633078 -0.000108752 37 6 0.001658996 -0.000775153 0.000070225 38 1 -0.000784628 0.000422810 0.000107736 39 6 0.000511201 0.002142410 0.001042106 40 1 -0.000701578 0.000611635 -0.000257329 41 6 0.002564893 0.001769584 0.000653913 42 6 -0.000882295 0.006731261 0.004919993 43 1 0.000465383 -0.001196216 0.000406631 44 1 -0.000374662 -0.002113576 -0.000930018 45 1 0.000120204 -0.000239294 -0.002594512 46 6 -0.010053367 -0.002202643 0.002276944 47 1 0.001780371 0.001028149 -0.000046199 48 1 0.002495256 -0.000770893 0.001045293 49 1 0.001577295 0.000434618 -0.002147610 50 6 0.008991672 0.007016033 -0.026542739 51 53 -0.002147663 -0.001312364 -0.003347588 52 53 0.004534489 0.004138274 0.001795771 53 53 -0.003068788 0.005088202 -0.001731805 54 53 0.001952726 -0.001582837 0.003444074 55 7 0.007105868 -0.001541269 0.000495136 56 7 -0.003269607 -0.008180903 -0.000516010 57 7 -0.003214142 0.000092193 -0.001303646 58 7 0.001387570 -0.007250310 -0.000881613 59 6 0.001008364 -0.001756859 0.015961432 60 1 0.000587596 0.000515083 -0.003206752 61 1 0.000043839 -0.001962877 -0.003377429 62 1 -0.002466630 0.001073404 -0.003919163 63 6 -0.004352360 0.000509571 0.005441826 64 6 -0.001827965 0.000822687 0.000826542 65 6 0.008441033 -0.002051878 -0.001543780 66 6 -0.000892574 0.001944773 -0.000923518 67 1 0.000742812 0.000520384 -0.000065190 68 6 -0.001301351 -0.000793928 -0.000025752 69 1 0.000793310 0.000422155 -0.000133306 70 6 0.001209458 -0.001466033 0.000508022 71 1 0.000681953 0.000612588 0.000300609 72 6 -0.000027291 -0.002741307 0.001741697 73 6 0.000813007 0.006762492 -0.003778610 74 1 -0.000034155 -0.001320526 -0.000318131 75 1 0.000285103 -0.002213920 0.000636631 76 1 0.000109863 -0.000008139 0.002230898 77 1 -0.000339246 -0.000819814 -0.000824516 78 1 -0.001962056 0.001078942 0.002966310 79 1 -0.002246802 0.001362076 0.000277983 ------------------------------------------------------------------- Cartesian Forces: Max 0.026542739 RMS 0.003771824 Leave Link 716 at Sun Oct 29 04:52:58 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027318427 RMS 0.004310568 Search for a local minimum. Step number 3 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43106D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -1.40D-02 DEPred=-5.84D-04 R= 2.40D+01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.5227D-01 7.9422D-01 Trust test= 2.40D+01 RLast= 2.65D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00300 0.00332 0.00352 0.00875 Eigenvalues --- 0.00881 0.00928 0.00933 0.01119 0.01155 Eigenvalues --- 0.01287 0.01293 0.01310 0.01322 0.01442 Eigenvalues --- 0.01513 0.01514 0.01519 0.01553 0.01557 Eigenvalues --- 0.01561 0.01562 0.01638 0.01654 0.01665 Eigenvalues --- 0.01737 0.01739 0.01745 0.01753 0.01833 Eigenvalues --- 0.01911 0.01916 0.01924 0.02023 0.02028 Eigenvalues --- 0.02028 0.02039 0.02083 0.02090 0.02094 Eigenvalues --- 0.02098 0.02104 0.02105 0.02125 0.02127 Eigenvalues --- 0.02144 0.02148 0.02154 0.02163 0.02273 Eigenvalues --- 0.02282 0.03339 0.04448 0.04829 0.05023 Eigenvalues --- 0.05151 0.05247 0.05279 0.05413 0.05556 Eigenvalues --- 0.05578 0.05633 0.05873 0.06290 0.06374 Eigenvalues --- 0.06845 0.06946 0.06984 0.07024 0.07111 Eigenvalues --- 0.07136 0.07165 0.07213 0.07222 0.07260 Eigenvalues --- 0.07331 0.07719 0.08346 0.08563 0.08742 Eigenvalues --- 0.08898 0.09579 0.10479 0.14294 0.14405 Eigenvalues --- 0.14607 0.14871 0.15083 0.15349 0.15806 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16225 Eigenvalues --- 0.17572 0.18032 0.18975 0.19371 0.21159 Eigenvalues --- 0.22057 0.22084 0.22152 0.22233 0.23307 Eigenvalues --- 0.23433 0.23459 0.23629 0.23723 0.23769 Eigenvalues --- 0.24439 0.24759 0.24867 0.24868 0.24901 Eigenvalues --- 0.24907 0.24931 0.24949 0.24984 0.24985 Eigenvalues --- 0.24991 0.24997 0.24999 0.27969 0.28536 Eigenvalues --- 0.28886 0.29011 0.29298 0.30591 0.32103 Eigenvalues --- 0.32710 0.32862 0.32971 0.33040 0.33222 Eigenvalues --- 0.33282 0.33335 0.33455 0.33556 0.33571 Eigenvalues --- 0.33625 0.33716 0.33727 0.33832 0.33851 Eigenvalues --- 0.33931 0.33960 0.33979 0.33981 0.34003 Eigenvalues --- 0.34007 0.34037 0.34049 0.34059 0.34152 Eigenvalues --- 0.34167 0.34384 0.34570 0.34816 0.34817 Eigenvalues --- 0.34820 0.34825 0.34935 0.34959 0.34967 Eigenvalues --- 0.34978 0.35045 0.35077 0.35302 0.35312 Eigenvalues --- 0.35701 0.36445 0.37261 0.37662 0.39804 Eigenvalues --- 0.40092 0.40370 0.40449 0.40851 0.41049 Eigenvalues --- 0.41120 0.41121 0.41172 0.41324 0.42514 Eigenvalues --- 0.42799 0.43677 0.43773 0.44976 0.45176 Eigenvalues --- 0.45253 0.45286 0.46018 0.46121 0.46209 Eigenvalues --- 0.46324 0.49433 0.49992 0.52293 0.53931 Eigenvalues --- 1.28354 RFO step: Lambda=-5.27880264D-02 EMin= 2.53630841D-03 Quartic linear search produced a step of 0.27426. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.18070000 RMS(Int)= 0.00398611 Iteration 2 RMS(Cart)= 0.01379577 RMS(Int)= 0.00016720 Iteration 3 RMS(Cart)= 0.00003029 RMS(Int)= 0.00016671 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016671 ITry= 1 IFail=0 DXMaxC= 7.26D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78709 -0.00402 -0.00848 -0.03073 -0.03920 4.74789 R2 4.80764 -0.00467 -0.00985 -0.03648 -0.04633 4.76131 R3 3.64459 0.00229 0.00438 0.01362 0.01769 3.66228 R4 3.69310 -0.00068 0.00032 0.00064 0.00086 3.69395 R5 4.80232 -0.00461 -0.01060 -0.03729 -0.04789 4.75443 R6 4.77079 -0.00400 -0.00841 -0.03068 -0.03909 4.73170 R7 3.62882 0.00250 0.00316 0.01199 0.01479 3.64361 R8 3.71866 0.00053 0.00084 0.00429 0.00494 3.72360 R9 2.61783 -0.00205 -0.00265 -0.00961 -0.01223 2.60560 R10 2.73623 -0.01641 -0.00025 -0.02448 -0.02470 2.71154 R11 2.70646 -0.00279 0.00071 -0.00171 -0.00099 2.70547 R12 2.03684 -0.00235 -0.00705 -0.02247 -0.02952 2.00732 R13 2.65853 0.00242 -0.00315 -0.00503 -0.00820 2.65033 R14 2.05402 -0.00089 -0.00155 -0.00557 -0.00712 2.04690 R15 2.57928 0.00771 -0.00203 0.00313 0.00107 2.58035 R16 2.05168 -0.00052 -0.00104 -0.00364 -0.00467 2.04700 R17 2.68458 -0.00035 -0.00481 -0.01378 -0.01860 2.66597 R18 2.68619 -0.00089 -0.00457 -0.01403 -0.01862 2.66758 R19 2.72375 -0.00601 0.00562 0.00609 0.01172 2.73547 R20 2.05187 -0.00056 -0.00113 -0.00393 -0.00506 2.04681 R21 2.58054 0.00757 -0.00178 0.00359 0.00177 2.58231 R22 2.05399 -0.00090 -0.00157 -0.00563 -0.00720 2.04679 R23 2.65934 0.00239 -0.00324 -0.00524 -0.00850 2.65084 R24 2.04740 -0.00066 -0.00132 -0.00490 -0.00622 2.04118 R25 2.62635 -0.00061 -0.00089 -0.00261 -0.00348 2.62287 R26 2.72768 -0.01629 -0.00083 -0.02535 -0.02614 2.70154 R27 2.70037 -0.00019 -0.00052 -0.00063 -0.00115 2.69922 R28 2.90968 0.00296 0.00357 0.01376 0.01733 2.92701 R29 2.70142 -0.01648 -0.01007 -0.05169 -0.06154 2.63988 R30 2.50142 -0.00244 -0.00653 -0.02131 -0.02746 2.47396 R31 2.90686 0.00172 0.00156 0.00718 0.00875 2.91560 R32 2.92088 0.00172 0.00360 0.01230 0.01590 2.93678 R33 2.89527 0.00132 0.00041 0.00318 0.00359 2.89886 R34 2.06486 -0.00077 -0.00435 -0.01295 -0.01730 2.04755 R35 2.06350 -0.00218 -0.00188 -0.00848 -0.01036 2.05313 R36 2.06955 -0.00052 -0.00084 -0.00310 -0.00395 2.06560 R37 2.06974 -0.00055 -0.00095 -0.00343 -0.00438 2.06536 R38 2.06724 -0.00125 -0.00162 -0.00635 -0.00797 2.05927 R39 2.06069 -0.00191 -0.00566 -0.01805 -0.02371 2.03698 R40 2.06509 -0.00183 -0.00207 -0.00817 -0.01024 2.05485 R41 2.06800 -0.00148 -0.00341 -0.01145 -0.01486 2.05314 R42 2.06804 -0.00024 -0.00068 -0.00224 -0.00292 2.06512 R43 2.67436 -0.00179 -0.00192 -0.00748 -0.00941 2.66495 R44 2.66354 -0.00248 -0.00098 -0.00583 -0.00681 2.65673 R45 2.70764 -0.00029 0.00175 0.00461 0.00636 2.71400 R46 2.64034 -0.00050 -0.00156 -0.00500 -0.00656 2.63378 R47 2.83623 0.00350 0.00473 0.01807 0.02279 2.85902 R48 2.05296 -0.00043 -0.00113 -0.00374 -0.00486 2.04809 R49 2.63296 -0.00066 -0.00210 -0.00669 -0.00879 2.62416 R50 2.05436 -0.00089 -0.00144 -0.00528 -0.00672 2.04763 R51 2.62611 -0.00019 -0.00181 -0.00543 -0.00723 2.61888 R52 2.05343 -0.00046 -0.00118 -0.00392 -0.00511 2.04832 R53 2.65044 -0.00110 -0.00178 -0.00642 -0.00820 2.64225 R54 2.82783 0.00429 0.00469 0.01951 0.02420 2.85203 R55 2.06656 -0.00125 -0.00196 -0.00740 -0.00936 2.05720 R56 2.06765 -0.00095 -0.00164 -0.00589 -0.00753 2.06011 R57 2.07775 -0.00254 -0.00431 -0.01569 -0.02000 2.05775 R58 2.06874 -0.00066 -0.00098 -0.00365 -0.00463 2.06411 R59 2.06177 -0.00256 -0.00606 -0.02026 -0.02631 2.03546 R60 2.07562 -0.00245 -0.00435 -0.01554 -0.01989 2.05573 R61 2.67678 -0.01633 -0.01576 -0.06624 -0.08166 2.59512 R62 2.48839 -0.00617 -0.01014 -0.03606 -0.04573 2.44266 R63 2.78533 0.00558 0.00176 0.01298 0.01473 2.80006 R64 2.70119 -0.00038 0.00038 0.00028 0.00067 2.70185 R65 2.06836 -0.00184 -0.00264 -0.00996 -0.01260 2.05575 R66 2.07011 -0.00316 -0.00462 -0.01745 -0.02207 2.04803 R67 2.08340 -0.00358 -0.00707 -0.02474 -0.03181 2.05159 R68 2.66301 -0.00149 -0.00164 -0.00681 -0.00845 2.65456 R69 2.66863 -0.00243 -0.00269 -0.01050 -0.01319 2.65544 R70 2.82882 0.00380 0.00475 0.01909 0.02384 2.85266 R71 2.64650 -0.00082 -0.00169 -0.00587 -0.00756 2.63894 R72 2.06979 -0.00115 -0.00176 -0.00629 -0.00805 2.06175 R73 2.07492 -0.00349 -0.00614 -0.02181 -0.02796 2.04697 R74 2.06724 -0.00103 -0.00175 -0.00636 -0.00811 2.05913 R75 2.05281 -0.00047 -0.00124 -0.00409 -0.00533 2.04748 R76 2.62982 -0.00036 -0.00157 -0.00485 -0.00641 2.62340 R77 2.05442 -0.00090 -0.00146 -0.00534 -0.00680 2.04762 R78 2.63203 -0.00057 -0.00185 -0.00583 -0.00768 2.62434 R79 2.05307 -0.00043 -0.00115 -0.00380 -0.00495 2.04812 R80 2.64221 -0.00087 -0.00173 -0.00590 -0.00763 2.63457 R81 2.83482 0.00335 0.00458 0.01752 0.02211 2.85693 R82 2.06986 -0.00102 -0.00164 -0.00608 -0.00772 2.06215 R83 2.06801 -0.00099 -0.00170 -0.00612 -0.00782 2.06019 R84 2.07632 -0.00212 -0.00392 -0.01402 -0.01794 2.05839 A1 1.93767 -0.00339 -0.00291 -0.01292 -0.01594 1.92174 A2 2.01665 -0.00214 -0.00292 -0.01477 -0.01762 1.99903 A3 2.05202 0.00244 0.00050 0.00658 0.00723 2.05925 A4 2.20426 0.00636 0.00722 0.03025 0.03771 2.24197 A5 1.92977 0.00001 -0.00122 -0.00121 -0.00218 1.92759 A6 1.20887 -0.00197 0.00050 -0.00134 -0.00146 1.20741 A7 1.97575 -0.00336 -0.00212 -0.01105 -0.01327 1.96248 A8 2.13727 0.00524 0.00638 0.02539 0.03191 2.16918 A9 1.87526 0.00230 0.00086 0.01078 0.01200 1.88727 A10 2.04565 -0.00170 -0.00257 -0.01389 -0.01629 2.02936 A11 2.08785 0.00141 -0.00089 0.00124 0.00040 2.08825 A12 1.20927 -0.00246 -0.00127 -0.00672 -0.00889 1.20038 A13 2.07912 -0.00020 -0.00516 -0.01538 -0.02060 2.05852 A14 2.07637 0.02599 -0.00350 0.04389 0.04013 2.11650 A15 2.12742 -0.02592 0.00871 -0.02928 -0.02074 2.10668 A16 2.09045 -0.00091 -0.00767 -0.02211 -0.02985 2.06061 A17 2.14688 -0.00386 0.00637 0.00830 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-0.00175 0.00310 -0.00528 -0.00244 -3.13524 D70 0.01737 -0.00247 0.00335 -0.00936 -0.00623 0.01113 D71 -0.00055 -0.00833 0.00435 -0.04442 -0.03950 -0.04005 D72 -3.13357 -0.00905 0.00460 -0.04850 -0.04329 3.10632 D73 1.74774 -0.00806 -0.00263 -0.04916 -0.05197 1.69577 D74 -0.11056 -0.00559 0.00255 -0.03849 -0.03611 -0.14667 D75 -1.38472 -0.00150 -0.00386 -0.01061 -0.01430 -1.39901 D76 3.04017 0.00098 0.00131 0.00006 0.00156 3.04173 D77 -2.17298 0.00454 -0.00098 0.04053 0.03948 -2.13350 D78 2.05451 0.00532 0.00312 0.04846 0.05115 2.10567 D79 -0.07809 0.00223 -0.00145 0.02888 0.02730 -0.05078 D80 0.89795 0.00355 -0.00278 0.02130 0.01886 0.91681 D81 -1.15774 0.00433 0.00131 0.02923 0.03053 -1.12721 D82 2.99285 0.00124 -0.00325 0.00964 0.00668 2.99953 D83 3.03598 -0.00135 -0.00007 -0.01583 -0.01633 3.01965 D84 -1.18632 -0.00756 0.00156 -0.02247 -0.02144 -1.20775 D85 -0.04699 -0.00041 0.00202 0.00192 0.00409 -0.04290 D86 2.01390 -0.00662 0.00364 -0.00472 -0.00102 2.01288 D87 -3.03567 0.00167 -0.00025 0.01585 0.01576 -3.01990 D88 -0.00291 0.00443 0.00336 0.03018 0.03313 0.03022 D89 0.04644 0.00043 -0.00195 -0.00178 -0.00389 0.04254 D90 3.07919 0.00319 0.00166 0.01255 0.01348 3.09267 D91 0.98418 -0.00125 -0.00280 -0.01048 -0.01339 0.97079 D92 -1.14904 -0.00224 -0.00462 -0.01818 -0.02283 -1.17187 D93 3.04943 -0.00179 -0.00361 -0.01449 -0.01819 3.03123 D94 3.05905 0.00234 0.00353 0.01818 0.02161 3.08065 D95 0.92582 0.00135 0.00172 0.01048 0.01217 0.93800 D96 -1.15889 0.00180 0.00273 0.01416 0.01681 -1.14208 D97 -1.11734 0.00084 0.00071 0.00637 0.00719 -1.11014 D98 3.03263 -0.00015 -0.00111 -0.00133 -0.00224 3.03038 D99 0.94791 0.00030 -0.00009 0.00236 0.00239 0.95030 D100 -3.11178 -0.00109 -0.00018 -0.00591 -0.00629 -3.11806 D101 1.09764 0.00005 0.00179 0.00182 0.00317 1.10081 D102 -1.03816 -0.00127 -0.00082 -0.00818 -0.00945 -1.04760 D103 1.09939 -0.00209 -0.00127 -0.01366 -0.01456 1.08483 D104 -0.97437 -0.00095 0.00070 -0.00592 -0.00510 -0.97948 D105 -3.11017 -0.00226 -0.00191 -0.01593 -0.01772 -3.12789 D106 -0.98962 0.00092 0.00156 0.00402 0.00589 -0.98373 D107 -3.06339 0.00206 0.00353 0.01175 0.01535 -3.04804 D108 1.08400 0.00074 0.00091 0.00175 0.00273 1.08673 D109 1.02223 0.00262 0.00417 0.01890 0.02288 1.04511 D110 -1.08442 0.00194 0.00281 0.01394 0.01664 -1.06778 D111 3.12274 0.00226 0.00345 0.01616 0.01945 -3.14100 D112 3.11597 0.00130 0.00322 0.01095 0.01426 3.13023 D113 1.00932 0.00062 0.00186 0.00599 0.00802 1.01734 D114 -1.06671 0.00094 0.00250 0.00821 0.01083 -1.05587 D115 -1.09509 -0.00253 -0.00506 -0.01887 -0.02394 -1.11904 D116 3.08144 -0.00321 -0.00642 -0.02383 -0.03018 3.05126 D117 1.00542 -0.00288 -0.00579 -0.02161 -0.02737 0.97804 D118 0.05717 0.00028 0.00059 0.00315 0.00375 0.06092 D119 -3.05320 0.00021 0.00027 0.00237 0.00265 -3.05055 D120 3.11390 0.00031 0.00038 0.00272 0.00311 3.11701 D121 0.00353 0.00024 0.00006 0.00194 0.00201 0.00554 D122 -0.05707 -0.00041 -0.00087 -0.00444 -0.00531 -0.06238 D123 3.05080 -0.00050 -0.00168 -0.00662 -0.00831 3.04249 D124 -3.10814 -0.00057 -0.00035 -0.00359 -0.00392 -3.11207 D125 -0.00028 -0.00066 -0.00116 -0.00576 -0.00692 -0.00720 D126 -1.60546 -0.00010 -0.00157 -0.00780 -0.00931 -1.61477 D127 1.68841 -0.00290 -0.00466 -0.02107 -0.02578 1.66263 D128 1.44976 0.00012 -0.00188 -0.00809 -0.00992 1.43984 D129 -1.53956 -0.00268 -0.00497 -0.02137 -0.02639 -1.56595 D130 3.13241 -0.00016 -0.00033 -0.00161 -0.00193 3.13049 D131 -0.02059 0.00003 0.00004 -0.00006 -0.00001 -0.02060 D132 -0.03985 -0.00009 -0.00000 -0.00080 -0.00079 -0.04063 D133 3.09033 0.00010 0.00036 0.00076 0.00113 3.09147 D134 -0.80700 -0.00037 -0.00071 -0.00305 -0.00373 -0.81073 D135 -2.92993 0.00018 0.00048 0.00140 0.00183 -2.92809 D136 1.27063 -0.00002 0.00013 -0.00003 0.00012 1.27074 D137 2.36616 -0.00042 -0.00101 -0.00377 -0.00476 2.36140 D138 0.24323 0.00013 0.00017 0.00068 0.00081 0.24404 D139 -1.83940 -0.00007 -0.00018 -0.00075 -0.00091 -1.84031 D140 3.13900 -0.00010 -0.00014 -0.00079 -0.00094 3.13805 D141 -0.01478 -0.00008 -0.00027 -0.00123 -0.00150 -0.01628 D142 -0.01407 0.00008 0.00020 0.00070 0.00091 -0.01316 D143 3.11534 0.00010 0.00007 0.00026 0.00035 3.11569 D144 -3.11359 -0.00005 0.00025 0.00058 0.00082 -3.11277 D145 0.01466 -0.00007 -0.00005 -0.00021 -0.00028 0.01439 D146 0.01581 -0.00002 0.00012 0.00015 0.00027 0.01608 D147 -3.13913 -0.00004 -0.00018 -0.00064 -0.00083 -3.13995 D148 0.02088 0.00027 0.00058 0.00284 0.00342 0.02430 D149 -3.08854 0.00036 0.00127 0.00470 0.00595 -3.08260 D150 -3.13392 0.00026 0.00030 0.00213 0.00243 -3.13149 D151 0.03984 0.00036 0.00099 0.00399 0.00496 0.04480 D152 2.55369 -0.00044 -0.00005 -0.00306 -0.00307 2.55061 D153 0.42192 -0.00016 0.00063 -0.00090 -0.00030 0.42162 D154 -1.64367 -0.00090 -0.00088 -0.00661 -0.00747 -1.65114 D155 -0.62177 -0.00056 -0.00087 -0.00533 -0.00618 -0.62796 D156 -2.75354 -0.00028 -0.00019 -0.00317 -0.00341 -2.75694 D157 1.46405 -0.00103 -0.00170 -0.00887 -0.01058 1.45347 D158 -0.10022 0.00008 0.00170 0.00292 0.00478 -0.09543 D159 2.00444 -0.00578 0.00348 -0.00337 0.00028 2.00473 D160 2.96806 0.00075 -0.00129 -0.00433 -0.00587 2.96219 D161 -1.21046 -0.00511 0.00049 -0.01063 -0.01037 -1.22083 D162 0.09783 -0.00004 -0.00161 -0.00269 -0.00445 0.09337 D163 3.04541 0.00407 0.00165 0.01552 0.01689 3.06229 D164 -2.96612 -0.00107 0.00102 0.00281 0.00388 -2.96223 D165 -0.01854 0.00304 0.00428 0.02102 0.02522 0.00668 D166 2.98701 -0.00089 0.00105 0.00015 0.00100 2.98800 D167 0.83204 -0.00132 0.00086 -0.00214 -0.00140 0.83065 D168 -1.19879 -0.00162 0.00019 -0.00450 -0.00441 -1.20320 D169 -0.24345 0.00063 -0.00159 -0.00439 -0.00590 -0.24935 D170 -2.39841 0.00020 -0.00178 -0.00668 -0.00830 -2.40671 D171 1.85394 -0.00010 -0.00245 -0.00904 -0.01131 1.84263 D172 1.63735 0.00153 0.00013 0.00441 0.00445 1.64180 D173 -1.45132 0.00105 -0.00056 0.00102 0.00040 -1.45092 D174 -1.21888 -0.00106 -0.00022 -0.00366 -0.00381 -1.22269 D175 1.97564 -0.00153 -0.00090 -0.00704 -0.00786 1.96777 D176 0.03226 0.00008 0.00012 -0.00025 -0.00014 0.03212 D177 -3.09822 0.00015 0.00027 0.00087 0.00113 -3.09709 D178 3.11836 0.00050 0.00073 0.00295 0.00370 3.12206 D179 -0.01212 0.00057 0.00089 0.00407 0.00497 -0.00715 D180 3.10112 -0.00006 -0.00004 -0.00007 -0.00011 3.10101 D181 -0.03027 -0.00025 -0.00032 -0.00162 -0.00193 -0.03220 D182 0.01196 -0.00043 -0.00065 -0.00298 -0.00365 0.00831 D183 -3.11942 -0.00062 -0.00093 -0.00452 -0.00547 -3.12489 D184 1.11528 0.00058 0.00107 0.00503 0.00610 1.12138 D185 -0.97576 0.00029 0.00037 0.00251 0.00285 -0.97290 D186 -3.06223 -0.00024 -0.00069 -0.00149 -0.00215 -3.06438 D187 -2.03761 0.00049 0.00090 0.00382 0.00472 -2.03288 D188 2.15454 0.00020 0.00020 0.00130 0.00147 2.15602 D189 0.06806 -0.00032 -0.00086 -0.00269 -0.00352 0.06454 D190 3.13978 -0.00014 -0.00025 -0.00119 -0.00142 3.13836 D191 0.00560 -0.00030 -0.00048 -0.00220 -0.00266 0.00294 D192 0.00908 -0.00008 -0.00011 -0.00012 -0.00023 0.00886 D193 -3.12509 -0.00023 -0.00034 -0.00113 -0.00146 -3.12656 D194 3.13932 0.00013 0.00017 0.00086 0.00104 3.14036 D195 0.00086 -0.00012 -0.00017 -0.00080 -0.00096 -0.00010 D196 0.00520 -0.00002 -0.00005 -0.00011 -0.00016 0.00504 D197 -3.13326 -0.00027 -0.00039 -0.00178 -0.00216 -3.13541 D198 3.13437 0.00043 0.00061 0.00319 0.00379 3.13816 D199 -0.00105 0.00026 0.00040 0.00193 0.00233 0.00129 D200 -0.00409 0.00019 0.00027 0.00152 0.00180 -0.00229 D201 -3.13950 0.00002 0.00007 0.00027 0.00034 -3.13916 D202 -0.00524 0.00002 0.00001 -0.00002 -0.00002 -0.00526 D203 3.12631 0.00019 0.00028 0.00148 0.00174 3.12805 D204 -3.14069 -0.00016 -0.00020 -0.00130 -0.00151 3.14099 D205 -0.00914 0.00002 0.00007 0.00019 0.00026 -0.00888 D206 -0.74414 -0.00015 -0.00017 -0.00121 -0.00135 -0.74549 D207 -2.86036 0.00012 0.00029 0.00065 0.00090 -2.85946 D208 1.33789 -0.00010 0.00019 -0.00036 -0.00016 1.33773 D209 2.40780 -0.00033 -0.00044 -0.00272 -0.00314 2.40467 D210 0.29159 -0.00006 0.00002 -0.00086 -0.00089 0.29070 D211 -1.79335 -0.00029 -0.00008 -0.00188 -0.00195 -1.79530 Item Value Threshold Converged? Maximum Force 0.027318 0.000450 NO RMS Force 0.004311 0.000300 NO Maximum Displacement 0.726015 0.001800 NO RMS Displacement 0.185765 0.001200 NO Predicted change in Energy=-2.243874D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 04:52:58 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.03D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.751892 -0.011476 -1.061652 2 13 0 2.005104 0.082446 0.835384 3 6 0 -0.992809 2.282289 0.395539 4 6 0 -1.966747 3.115356 0.904066 5 1 0 -2.795640 2.671649 1.398425 6 6 0 -1.944827 4.511858 0.776416 7 1 0 -2.743925 5.097108 1.214806 8 6 0 -0.930000 5.108691 0.084751 9 1 0 -0.885569 6.183478 -0.042687 10 6 0 0.084524 4.317923 -0.494650 11 6 0 1.099057 4.970801 -1.227555 12 1 0 1.054381 6.049013 -1.320384 13 6 0 2.112618 4.249071 -1.792460 14 1 0 2.905436 4.737451 -2.345693 15 6 0 2.138878 2.855539 -1.633949 16 1 0 2.984963 2.317670 -2.035884 17 6 0 1.155158 2.153690 -0.951202 18 6 0 0.082730 2.878233 -0.344025 19 6 0 -2.059591 0.205797 1.291221 20 6 0 -2.156559 0.233174 2.836847 21 6 0 -2.099140 -1.209908 3.379678 22 1 0 -1.210339 -1.727482 3.038854 23 1 0 -2.975941 -1.788564 3.102553 24 1 0 -2.054819 -1.152177 4.470321 25 6 0 -3.511040 0.818330 3.324836 26 1 0 -3.493980 0.827127 4.417609 27 1 0 -4.345722 0.196151 3.002831 28 1 0 -3.705951 1.830713 3.010177 29 6 0 -0.972052 1.030242 3.397929 30 1 0 -0.952471 2.056841 3.040014 31 1 0 -0.027144 0.565858 3.129750 32 1 0 -1.045894 1.045308 4.488140 33 6 0 -3.909646 -1.393039 0.799794 34 6 0 -5.195772 -0.820975 0.713919 35 6 0 -6.300662 -1.632778 0.964311 36 1 0 -7.291009 -1.195867 0.909966 37 6 0 -6.149297 -2.979467 1.267399 38 1 0 -7.018369 -3.596436 1.462762 39 6 0 -4.878143 -3.530376 1.302755 40 1 0 -4.751628 -4.586366 1.511977 41 6 0 -3.734667 -2.763936 1.057720 42 6 0 -5.398850 0.626359 0.322855 43 1 0 -4.733767 1.308408 0.849712 44 1 0 -6.426224 0.932188 0.521430 45 1 0 -5.208173 0.779013 -0.738314 46 6 0 -2.394571 -3.457898 1.039541 47 1 0 -2.362019 -4.257634 1.782802 48 1 0 -1.567969 -2.791824 1.221906 49 1 0 -2.209454 -3.905153 0.065322 50 6 0 2.231480 0.060210 -1.510772 51 53 0 -2.782514 1.542594 -2.745465 52 53 0 -0.861616 -2.068430 -2.212570 53 53 0 1.213992 -1.985712 2.029868 54 53 0 2.894537 1.814360 2.409845 55 7 0 -1.084177 0.860373 0.535175 56 7 0 -2.817656 -0.509900 0.499370 57 7 0 1.257046 0.735255 -0.817455 58 7 0 3.090790 -0.479412 -0.710016 59 6 0 2.211176 -0.109204 -2.982645 60 1 0 3.144799 -0.536068 -3.342599 61 1 0 2.005133 0.834445 -3.474208 62 1 0 1.390206 -0.777963 -3.222267 63 6 0 4.189063 -1.330284 -1.047690 64 6 0 3.995100 -2.642506 -1.509995 65 6 0 2.619803 -3.228358 -1.720025 66 6 0 5.130602 -3.415175 -1.762456 67 1 0 4.994919 -4.430134 -2.116539 68 6 0 6.409718 -2.913835 -1.563092 69 1 0 7.275613 -3.533146 -1.764997 70 6 0 6.572795 -1.614075 -1.101967 71 1 0 7.567401 -1.214984 -0.940267 72 6 0 5.472852 -0.800763 -0.833040 73 6 0 5.672330 0.605463 -0.315024 74 1 0 5.004475 1.326139 -0.789787 75 1 0 6.699626 0.929638 -0.482724 76 1 0 5.478837 0.671921 0.754841 77 1 0 2.059703 -2.713802 -2.502244 78 1 0 2.017493 -3.173785 -0.821368 79 1 0 2.695044 -4.277285 -2.005357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0560622 0.0385702 0.0361929 Leave Link 202 at Sun Oct 29 04:52:58 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5578.8470458291 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2712655460 Hartrees. Nuclear repulsion after empirical dispersion term = 5578.5757802831 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 04:52:58 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29056 LenP2D= 85458. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 778 779 781 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 04:53:01 2023, MaxMem= 1073741824 cpu: 25.2 elap: 3.2 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 04:53:02 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999481 -0.021253 -0.023022 0.007477 Ang= -3.69 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97748798333 Leave Link 401 at Sun Oct 29 04:53:10 2023, MaxMem= 1073741824 cpu: 66.6 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.18876691401 DIIS: error= 4.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.18876691401 IErMin= 1 ErrMin= 4.03D-03 ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-02 BMatP= 4.10D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.509 Goal= None Shift= 0.000 GapD= 0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.05D-04 MaxDP=2.02D-02 OVMax= 3.51D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.05D-04 CP: 1.00D+00 E= -2029.26323783648 Delta-E= -0.074470922466 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.26323783648 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 5.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 4.10D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: -0.443D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.440D-01 0.104D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=6.38D-03 DE=-7.45D-02 OVMax= 1.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.02D-04 CP: 9.99D-01 1.04D+00 E= -2029.26346206382 Delta-E= -0.000224227343 Rises=F Damp=F DIIS: error= 6.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.26346206382 IErMin= 2 ErrMin= 5.14D-04 ErrMax= 6.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-04 BMatP= 7.06D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.379D-01 0.579D+00 0.458D+00 Coeff-En: 0.000D+00 0.425D+00 0.575D+00 Coeff: -0.109D-01 0.470D+00 0.541D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.72D-05 MaxDP=4.26D-03 DE=-2.24D-04 OVMax= 1.24D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 1.06D+00 4.12D-01 E= -2029.26417185324 Delta-E= -0.000709789427 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.26417185324 IErMin= 4 ErrMin= 4.86D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 7.06D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.166D-01 0.208D+00 0.362D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: -0.165D-01 0.207D+00 0.361D+00 0.448D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=1.69D-03 DE=-7.10D-04 OVMax= 7.21D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 1.06D+00 5.89D-01 5.26D-01 E= -2029.26446590169 Delta-E= -0.000294048447 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.26446590169 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.477D-02 0.426D-01 0.170D+00 0.301D+00 0.491D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.477D-02 0.425D-01 0.170D+00 0.301D+00 0.491D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=5.10D-04 DE=-2.94D-04 OVMax= 2.34D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.26438474795 Delta-E= 0.000081153738 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26438474795 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 2.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=5.10D-04 DE= 8.12D-05 OVMax= 1.85D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -2029.26439652612 Delta-E= -0.000011778166 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.26439652612 IErMin= 2 ErrMin= 9.33D-05 ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 2.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D+00 0.645D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.49D-04 DE=-1.18D-05 OVMax= 3.17D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 1.00D+00 E= -2029.26438734968 Delta-E= 0.000009176439 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.26439652612 IErMin= 2 ErrMin= 9.33D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.26D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: 0.570D-02 0.563D+00 0.431D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: 0.270D-02 0.578D+00 0.419D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=4.20D-04 DE= 9.18D-06 OVMax= 1.78D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.01D+00 4.65D-01 E= -2029.26440952023 Delta-E= -0.000022170554 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.26440952023 IErMin= 4 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.355D+00 0.258D+00 0.389D+00 Coeff: -0.306D-02 0.355D+00 0.258D+00 0.389D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=6.04D-05 DE=-2.22D-05 OVMax= 1.39D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 1.01D+00 4.39D-01 4.42D-01 E= -2029.26440987473 Delta-E= -0.000000354496 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.26440987473 IErMin= 5 ErrMin= 3.43D-06 ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.187D+00 0.135D+00 0.229D+00 0.450D+00 Coeff: -0.205D-02 0.187D+00 0.135D+00 0.229D+00 0.450D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.15D-05 DE=-3.54D-07 OVMax= 2.93D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.01D+00 4.40D-01 4.55D-01 6.93D-01 E= -2029.26440988325 Delta-E= -0.000000008520 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.26440988325 IErMin= 6 ErrMin= 7.41D-07 ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 8.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.883D-01 0.637D-01 0.112D+00 0.283D+00 0.454D+00 Coeff: -0.104D-02 0.883D-01 0.637D-01 0.112D+00 0.283D+00 0.454D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=4.84D-06 DE=-8.52D-09 OVMax= 7.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.01D+00 4.39D-01 4.57D-01 7.11D-01 CP: 7.42D-01 E= -2029.26440988405 Delta-E= -0.000000000801 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.26440988405 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 8.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03 0.248D-01 0.179D-01 0.321D-01 0.993D-01 0.249D+00 Coeff-Com: 0.577D+00 Coeff: -0.312D-03 0.248D-01 0.179D-01 0.321D-01 0.993D-01 0.249D+00 Coeff: 0.577D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.20D-06 DE=-8.01D-10 OVMax= 2.17D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.01D+00 4.39D-01 4.56D-01 7.14D-01 CP: 7.74D-01 8.08D-01 E= -2029.26440988405 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 8.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.26440988405 IErMin= 8 ErrMin= 8.91D-08 ErrMax= 8.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-05-0.756D-03-0.464D-03-0.591D-03 0.980D-02 0.687D-01 Coeff-Com: 0.369D+00 0.554D+00 Coeff: -0.404D-05-0.756D-03-0.464D-03-0.591D-03 0.980D-02 0.687D-01 Coeff: 0.369D+00 0.554D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.74D-09 MaxDP=4.53D-07 DE= 1.82D-12 OVMax= 8.41D-07 SCF Done: E(RB3LYP) = -2029.26440988 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0223 KE= 1.985046380255D+03 PE=-1.587361431051D+04 EE= 6.280727740089D+03 Leave Link 502 at Sun Oct 29 04:57:02 2023, MaxMem= 1073741824 cpu: 1855.5 elap: 232.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29056 LenP2D= 85458. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 04:57:05 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 04:57:05 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 04:58:34 2023, MaxMem= 1073741824 cpu: 714.7 elap: 89.5 (Enter /opt/g16/l716.exe) Dipole =-1.38426841D-03-1.04518441D-02 1.58956804D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000507411 -0.001806290 -0.002677910 2 13 -0.000641830 -0.001971071 0.001532316 3 6 -0.006945050 -0.000431782 -0.009187282 4 6 0.000990313 0.000200709 -0.000688396 5 1 0.012014508 -0.006467599 -0.007371102 6 6 0.001171872 0.000034817 -0.000629758 7 1 0.001277128 0.000533072 -0.000552664 8 6 0.001528565 0.001124427 -0.000822216 9 1 0.000295940 0.001338841 0.000055251 10 6 -0.000495835 -0.005141728 -0.000524174 11 6 -0.001015169 0.000658048 0.000847818 12 1 -0.000189638 0.001430740 0.000389358 13 6 -0.001021565 -0.000800872 0.000492841 14 1 -0.001324747 0.000498101 0.000644753 15 6 -0.003457714 -0.003479093 0.000471831 16 1 -0.002355767 -0.001905120 0.000948502 17 6 0.001553120 0.000362942 0.009875715 18 6 -0.000603247 0.000700454 0.000336628 19 6 -0.000396839 0.014092902 -0.013556858 20 6 0.002092038 0.004683776 0.007587899 21 6 -0.000434853 0.001529230 -0.004013414 22 1 0.000611856 -0.000273775 -0.001559348 23 1 0.000944161 0.000788705 -0.001656797 24 1 0.000089194 -0.000125402 -0.000914555 25 6 -0.003931208 -0.006740275 -0.001111980 26 1 0.000072152 -0.001167569 -0.000832032 27 1 0.000559919 -0.000874466 -0.000303892 28 1 -0.001198781 0.009466249 0.004814473 29 6 0.003380563 0.000192628 -0.003367884 30 1 0.000744877 0.002137740 -0.000079133 31 1 -0.000842244 -0.000679491 -0.001291143 32 1 -0.001083488 0.000425399 -0.000690680 33 6 -0.000235692 0.005406501 0.001124249 34 6 -0.000758832 0.003293255 0.000663989 35 6 0.002782106 0.002070593 0.000330697 36 1 0.001547181 0.000588676 -0.000060439 37 6 0.001028664 -0.000542180 -0.000191474 38 1 0.001048910 -0.000830861 -0.000245576 39 6 -0.001266068 -0.002716225 -0.000126553 40 1 -0.000119641 -0.001614974 -0.000754539 41 6 -0.002739114 -0.000531761 0.002872364 42 6 0.000311713 -0.003197145 -0.002260773 43 1 -0.000861191 0.000627604 -0.001872676 44 1 0.001472742 0.000388772 -0.000554799 45 1 -0.001089257 -0.000480440 0.004078200 46 6 0.004841338 -0.000078244 0.000399306 47 1 0.000149183 0.000053357 -0.001136993 48 1 -0.004737793 0.004778023 -0.001080988 49 1 0.000648387 -0.002459867 0.004133224 50 6 0.006433574 0.006746419 0.019534317 51 53 -0.000382922 0.000986827 -0.000686255 52 53 0.004925634 -0.002527537 -0.002437863 53 53 -0.007892087 -0.002776867 0.004947789 54 53 -0.000124088 0.001086272 0.001337741 55 7 0.006658064 -0.000228331 0.009936057 56 7 0.001172901 -0.016079768 0.012273969 57 7 0.003864310 0.009909116 -0.013127665 58 7 -0.012236543 -0.015301159 -0.021900857 59 6 -0.005275670 0.003928942 0.003440692 60 1 -0.001828625 0.000206608 0.000983925 61 1 0.001124707 0.004022672 0.002719707 62 1 0.003037160 -0.002918074 0.001845529 63 6 0.002518071 0.002653451 -0.000170427 64 6 0.004008144 -0.000464138 0.000661760 65 6 -0.005790909 0.000823959 0.002637993 66 6 0.000864679 -0.002615412 0.001127254 67 1 -0.000062969 -0.001755271 0.000615155 68 6 -0.000488727 -0.000527599 0.000122408 69 1 -0.001073716 -0.000866469 0.000131884 70 6 -0.002667612 0.001771789 -0.000510091 71 1 -0.001625189 0.000592484 0.000096182 72 6 0.000070378 0.003514590 -0.001399072 73 6 -0.000271745 -0.002635530 0.002981208 74 1 0.000662999 0.000342437 0.001420948 75 1 -0.001548026 0.000446001 0.000406097 76 1 0.001271448 -0.000437399 -0.003856461 77 1 -0.001406266 -0.000711258 0.000633774 78 1 0.003551733 0.001366413 -0.005873893 79 1 -0.000392162 -0.001642499 0.000624812 ------------------------------------------------------------------- Cartesian Forces: Max 0.021900857 RMS 0.004170591 Leave Link 716 at Sun Oct 29 04:58:34 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065308681 RMS 0.008162475 Search for a local minimum. Step number 4 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81625D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.41D-03 DEPred=-2.24D-02 R= 6.30D-02 Trust test= 6.30D-02 RLast= 3.85D-01 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 Use linear search instead of GDIIS. Linear search step of 0.141 exceeds DXMaxT= 0.126 but not scaled. Quartic linear search produced a step of -0.46398. Iteration 1 RMS(Cart)= 0.08613003 RMS(Int)= 0.00079727 Iteration 2 RMS(Cart)= 0.00292044 RMS(Int)= 0.00003809 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00003807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003807 ITry= 1 IFail=0 DXMaxC= 3.31D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74789 -0.00005 0.01819 0.00000 0.01819 4.76608 R2 4.76131 -0.00079 0.02150 0.00000 0.02150 4.78281 R3 3.66228 0.00022 -0.00821 0.00000 -0.00814 3.65414 R4 3.69395 -0.00449 -0.00040 0.00000 -0.00038 3.69358 R5 4.75443 -0.00266 0.02222 0.00000 0.02222 4.77665 R6 4.73170 -0.00000 0.01814 0.00000 0.01814 4.74984 R7 3.64361 0.00372 -0.00686 0.00000 -0.00678 3.63683 R8 3.72360 -0.00325 -0.00229 0.00000 -0.00225 3.72135 R9 2.60560 0.00866 0.00567 0.00000 0.00567 2.61127 R10 2.71154 0.02990 0.01146 0.00000 0.01145 2.72299 R11 2.70547 -0.00834 0.00046 0.00000 0.00046 2.70593 R12 2.00732 0.01551 0.01369 0.00000 0.01369 2.02102 R13 2.65033 -0.00783 0.00380 0.00000 0.00381 2.65414 R14 2.04690 0.00146 0.00330 0.00000 0.00330 2.05020 R15 2.58035 -0.00666 -0.00050 0.00000 -0.00049 2.57986 R16 2.04700 0.00132 0.00217 0.00000 0.00217 2.04917 R17 2.66597 0.00465 0.00863 0.00000 0.00863 2.67461 R18 2.66758 0.00278 0.00864 0.00000 0.00864 2.67622 R19 2.73547 0.01538 -0.00544 0.00000 -0.00545 2.73002 R20 2.04681 0.00145 0.00235 0.00000 0.00235 2.04915 R21 2.58231 -0.00746 -0.00082 0.00000 -0.00081 2.58150 R22 2.04679 0.00153 0.00334 0.00000 0.00334 2.05013 R23 2.65084 -0.00797 0.00394 0.00000 0.00395 2.65479 R24 2.04118 0.00315 0.00289 0.00000 0.00289 2.04407 R25 2.62287 0.00350 0.00161 0.00000 0.00161 2.62448 R26 2.70154 0.03115 0.01213 0.00000 0.01212 2.71366 R27 2.69922 -0.00154 0.00053 0.00000 0.00053 2.69975 R28 2.92701 0.00393 -0.00804 0.00000 -0.00804 2.91897 R29 2.63988 0.00092 0.02855 0.00000 0.02851 2.66839 R30 2.47396 0.01800 0.01274 0.00000 0.01266 2.48662 R31 2.91560 0.00128 -0.00406 0.00000 -0.00406 2.91154 R32 2.93678 -0.00444 -0.00738 0.00000 -0.00738 2.92941 R33 2.89886 0.00144 -0.00166 0.00000 -0.00166 2.89719 R34 2.04755 -0.00082 0.00803 0.00000 0.00803 2.05558 R35 2.05313 -0.00011 0.00481 0.00000 0.00481 2.05794 R36 2.06560 0.00090 0.00183 0.00000 0.00183 2.06743 R37 2.06536 0.00079 0.00203 0.00000 0.00203 2.06739 R38 2.05927 0.00085 0.00370 0.00000 0.00370 2.06297 R39 2.03698 0.01011 0.01100 0.00000 0.01100 2.04798 R40 2.05485 0.00196 0.00475 0.00000 0.00475 2.05960 R41 2.05314 0.00075 0.00689 0.00000 0.00689 2.06003 R42 2.06512 0.00061 0.00136 0.00000 0.00136 2.06647 R43 2.66495 0.00167 0.00436 0.00000 0.00436 2.66931 R44 2.65673 -0.00092 0.00316 0.00000 0.00316 2.65989 R45 2.71400 -0.00255 -0.00295 0.00000 -0.00295 2.71105 R46 2.63378 0.00319 0.00305 0.00000 0.00305 2.63683 R47 2.85902 -0.00272 -0.01058 0.00000 -0.01058 2.84844 R48 2.04809 0.00164 0.00226 0.00000 0.00226 2.05035 R49 2.62416 0.00405 0.00408 0.00000 0.00408 2.62824 R50 2.04763 0.00136 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-0.00072 0.00000 -0.00077 3.04096 D77 -2.13350 -0.00400 -0.01832 0.00000 -0.01830 -2.15180 D78 2.10567 -0.00539 -0.02373 0.00000 -0.02364 2.08203 D79 -0.05078 -0.00243 -0.01267 0.00000 -0.01263 -0.06342 D80 0.91681 0.00111 -0.00875 0.00000 -0.00883 0.90798 D81 -1.12721 -0.00028 -0.01417 0.00000 -0.01417 -1.14138 D82 2.99953 0.00268 -0.00310 0.00000 -0.00317 2.99636 D83 3.01965 0.00799 0.00757 0.00000 0.00767 3.02732 D84 -1.20775 0.01683 0.00995 0.00000 0.01007 -1.19769 D85 -0.04290 0.00280 -0.00190 0.00000 -0.00193 -0.04483 D86 2.01288 0.01163 0.00047 0.00000 0.00046 2.01335 D87 -3.01990 -0.00705 -0.00731 0.00000 -0.00736 -3.02726 D88 0.03022 -0.00435 -0.01537 0.00000 -0.01529 0.01493 D89 0.04254 -0.00272 0.00181 0.00000 0.00184 0.04439 D90 3.09267 -0.00002 -0.00625 0.00000 -0.00609 3.08658 D91 0.97079 0.00282 0.00621 0.00000 0.00624 0.97703 D92 -1.17187 0.00143 0.01059 0.00000 0.01060 -1.16127 D93 3.03123 0.00270 0.00844 0.00000 0.00846 3.03970 D94 3.08065 0.00021 -0.01003 0.00000 -0.01000 3.07065 D95 0.93800 -0.00117 -0.00565 0.00000 -0.00564 0.93235 D96 -1.14208 0.00009 -0.00780 0.00000 -0.00778 -1.14986 D97 -1.11014 -0.00220 -0.00334 0.00000 -0.00336 -1.11351 D98 3.03038 -0.00358 0.00104 0.00000 0.00100 3.03138 D99 0.95030 -0.00232 -0.00111 0.00000 -0.00114 0.94916 D100 -3.11806 0.00209 0.00292 0.00000 0.00296 -3.11511 D101 1.10081 0.00194 -0.00147 0.00000 -0.00138 1.09944 D102 -1.04760 0.00204 0.00438 0.00000 0.00448 -1.04313 D103 1.08483 -0.00309 0.00675 0.00000 0.00668 1.09151 D104 -0.97948 -0.00324 0.00237 0.00000 0.00234 -0.97713 D105 -3.12789 -0.00315 0.00822 0.00000 0.00820 -3.11969 D106 -0.98373 0.00084 -0.00273 0.00000 -0.00280 -0.98653 D107 -3.04804 0.00069 -0.00712 0.00000 -0.00714 -3.05518 D108 1.08673 0.00078 -0.00127 0.00000 -0.00128 1.08545 D109 1.04511 -0.00401 -0.01062 0.00000 -0.01057 1.03454 D110 -1.06778 -0.00480 -0.00772 0.00000 -0.00769 -1.07548 D111 -3.14100 -0.00435 -0.00902 0.00000 -0.00899 3.13320 D112 3.13023 0.00353 -0.00662 0.00000 -0.00664 3.12360 D113 1.01734 0.00273 -0.00372 0.00000 -0.00376 1.01358 D114 -1.05587 0.00318 -0.00503 0.00000 -0.00506 -1.06093 D115 -1.11904 0.00163 0.01111 0.00000 0.01111 -1.10792 D116 3.05126 0.00083 0.01401 0.00000 0.01399 3.06525 D117 0.97804 0.00128 0.01270 0.00000 0.01270 0.99074 D118 0.06092 0.00102 -0.00174 0.00000 -0.00174 0.05917 D119 -3.05055 0.00083 -0.00123 0.00000 -0.00123 -3.05178 D120 3.11701 -0.00007 -0.00144 0.00000 -0.00144 3.11556 D121 0.00554 -0.00027 -0.00093 0.00000 -0.00093 0.00461 D122 -0.06238 -0.00116 0.00246 0.00000 0.00246 -0.05992 D123 3.04249 -0.00169 0.00385 0.00000 0.00386 3.04635 D124 -3.11207 -0.00046 0.00182 0.00000 0.00182 -3.11025 D125 -0.00720 -0.00098 0.00321 0.00000 0.00321 -0.00399 D126 -1.61477 -0.00075 0.00432 0.00000 0.00431 -1.61046 D127 1.66263 -0.00564 0.01196 0.00000 0.01197 1.67461 D128 1.43984 -0.00155 0.00460 0.00000 0.00459 1.44443 D129 -1.56595 -0.00645 0.01224 0.00000 0.01226 -1.55369 D130 3.13049 -0.00033 0.00089 0.00000 0.00089 3.13138 D131 -0.02060 -0.00023 0.00000 0.00000 0.00000 -0.02060 D132 -0.04063 -0.00015 0.00036 0.00000 0.00036 -0.04027 D133 3.09147 -0.00005 -0.00053 0.00000 -0.00053 3.09094 D134 -0.81073 -0.00025 0.00173 0.00000 0.00173 -0.80901 D135 -2.92809 0.00015 -0.00085 0.00000 -0.00084 -2.92894 D136 1.27074 -0.00015 -0.00005 0.00000 -0.00006 1.27068 D137 2.36140 -0.00045 0.00221 0.00000 0.00220 2.36360 D138 0.24404 -0.00005 -0.00037 0.00000 -0.00036 0.24368 D139 -1.84031 -0.00035 0.00042 0.00000 0.00042 -1.83989 D140 3.13805 -0.00003 0.00044 0.00000 0.00044 3.13849 D141 -0.01628 -0.00035 0.00070 0.00000 0.00070 -0.01558 D142 -0.01316 0.00008 -0.00042 0.00000 -0.00042 -0.01359 D143 3.11569 -0.00025 -0.00016 0.00000 -0.00017 3.11552 D144 -3.11277 0.00045 -0.00038 0.00000 -0.00038 -3.11315 D145 0.01439 0.00023 0.00013 0.00000 0.00013 0.01452 D146 0.01608 0.00012 -0.00013 0.00000 -0.00013 0.01595 D147 -3.13995 -0.00009 0.00038 0.00000 0.00039 -3.13957 D148 0.02430 0.00051 -0.00159 0.00000 -0.00159 0.02271 D149 -3.08260 0.00113 -0.00276 0.00000 -0.00275 -3.08535 D150 -3.13149 0.00030 -0.00113 0.00000 -0.00113 -3.13262 D151 0.04480 0.00092 -0.00230 0.00000 -0.00230 0.04250 D152 2.55061 -0.00027 0.00143 0.00000 0.00142 2.55203 D153 0.42162 -0.00017 0.00014 0.00000 0.00014 0.42177 D154 -1.65114 -0.00050 0.00347 0.00000 0.00346 -1.64768 D155 -0.62796 -0.00082 0.00287 0.00000 0.00287 -0.62509 D156 -2.75694 -0.00072 0.00158 0.00000 0.00159 -2.75535 D157 1.45347 -0.00105 0.00491 0.00000 0.00491 1.45838 D158 -0.09543 0.00121 -0.00222 0.00000 -0.00225 -0.09769 D159 2.00473 0.00654 -0.00013 0.00000 -0.00016 2.00457 D160 2.96219 0.00297 0.00272 0.00000 0.00277 2.96496 D161 -1.22083 0.00830 0.00481 0.00000 0.00487 -1.21596 D162 0.09337 -0.00101 0.00207 0.00000 0.00210 0.09547 D163 3.06229 0.00076 -0.00783 0.00000 -0.00777 3.05453 D164 -2.96223 -0.00267 -0.00180 0.00000 -0.00182 -2.96405 D165 0.00668 -0.00089 -0.01170 0.00000 -0.01168 -0.00500 D166 2.98800 -0.00166 -0.00046 0.00000 -0.00042 2.98758 D167 0.83065 -0.00101 0.00065 0.00000 0.00067 0.83132 D168 -1.20320 -0.00110 0.00205 0.00000 0.00206 -1.20114 D169 -0.24935 -0.00000 0.00274 0.00000 0.00273 -0.24662 D170 -2.40671 0.00065 0.00385 0.00000 0.00382 -2.40289 D171 1.84263 0.00056 0.00525 0.00000 0.00521 1.84784 D172 1.64180 -0.00098 -0.00207 0.00000 -0.00205 1.63975 D173 -1.45092 -0.00023 -0.00019 0.00000 -0.00017 -1.45109 D174 -1.22269 -0.00444 0.00177 0.00000 0.00176 -1.22094 D175 1.96777 -0.00369 0.00365 0.00000 0.00363 1.97140 D176 0.03212 -0.00026 0.00007 0.00000 0.00007 0.03219 D177 -3.09709 0.00044 -0.00052 0.00000 -0.00052 -3.09761 D178 3.12206 -0.00107 -0.00172 0.00000 -0.00172 3.12034 D179 -0.00715 -0.00036 -0.00230 0.00000 -0.00230 -0.00945 D180 3.10101 -0.00014 0.00005 0.00000 0.00005 3.10106 D181 -0.03220 -0.00034 0.00090 0.00000 0.00089 -0.03131 D182 0.00831 0.00043 0.00169 0.00000 0.00170 0.01001 D183 -3.12489 0.00023 0.00254 0.00000 0.00254 -3.12235 D184 1.12138 0.00125 -0.00283 0.00000 -0.00283 1.11855 D185 -0.97290 0.00100 -0.00132 0.00000 -0.00132 -0.97422 D186 -3.06438 0.00047 0.00100 0.00000 0.00099 -3.06339 D187 -2.03288 0.00056 -0.00219 0.00000 -0.00219 -2.03507 D188 2.15602 0.00030 -0.00068 0.00000 -0.00068 2.15534 D189 0.06454 -0.00023 0.00163 0.00000 0.00163 0.06617 D190 3.13836 -0.00007 0.00066 0.00000 0.00066 3.13902 D191 0.00294 0.00008 0.00123 0.00000 0.00123 0.00417 D192 0.00886 0.00059 0.00010 0.00000 0.00011 0.00896 D193 -3.12656 0.00074 0.00068 0.00000 0.00068 -3.12588 D194 3.14036 -0.00003 -0.00048 0.00000 -0.00048 3.13987 D195 -0.00010 0.00014 0.00044 0.00000 0.00044 0.00035 D196 0.00504 0.00012 0.00007 0.00000 0.00007 0.00511 D197 -3.13541 0.00029 0.00100 0.00000 0.00100 -3.13441 D198 3.13816 0.00001 -0.00176 0.00000 -0.00176 3.13640 D199 0.00129 -0.00007 -0.00108 0.00000 -0.00108 0.00021 D200 -0.00229 0.00018 -0.00083 0.00000 -0.00083 -0.00313 D201 -3.13916 0.00010 -0.00016 0.00000 -0.00016 -3.13932 D202 -0.00526 -0.00021 0.00001 0.00000 0.00001 -0.00525 D203 3.12805 -0.00001 -0.00081 0.00000 -0.00080 3.12725 D204 3.14099 -0.00029 0.00070 0.00000 0.00070 -3.14150 D205 -0.00888 -0.00010 -0.00012 0.00000 -0.00012 -0.00900 D206 -0.74549 -0.00017 0.00062 0.00000 0.00062 -0.74487 D207 -2.85946 0.00006 -0.00042 0.00000 -0.00041 -2.85987 D208 1.33773 -0.00030 0.00007 0.00000 0.00007 1.33780 D209 2.40467 -0.00039 0.00145 0.00000 0.00145 2.40612 D210 0.29070 -0.00016 0.00041 0.00000 0.00042 0.29112 D211 -1.79530 -0.00052 0.00090 0.00000 0.00090 -1.79440 Item Value Threshold Converged? Maximum Force 0.065309 0.000450 NO RMS Force 0.008162 0.000300 NO Maximum Displacement 0.330542 0.001800 NO RMS Displacement 0.087307 0.001200 NO Predicted change in Energy=-6.020154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 04:58:35 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.04D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.727994 -0.061163 -1.031692 2 13 0 1.997501 0.093926 0.803701 3 6 0 -1.027401 2.292883 0.352331 4 6 0 -2.020349 3.124464 0.833956 5 1 0 -2.858885 2.690179 1.335985 6 6 0 -2.004371 4.520260 0.678557 7 1 0 -2.813748 5.109602 1.096453 8 6 0 -0.981935 5.109803 -0.007619 9 1 0 -0.942864 6.183749 -0.152481 10 6 0 0.050144 4.313517 -0.558920 11 6 0 1.069038 4.974571 -1.287253 12 1 0 1.011124 6.052095 -1.394189 13 6 0 2.099958 4.262178 -1.831168 14 1 0 2.893329 4.755583 -2.382610 15 6 0 2.143522 2.868492 -1.659838 16 1 0 3.001158 2.341353 -2.055567 17 6 0 1.157445 2.165343 -0.980102 18 6 0 0.061201 2.879076 -0.387697 19 6 0 -2.134936 0.266905 1.310835 20 6 0 -2.296392 0.377707 2.843025 21 6 0 -2.298652 -1.034527 3.458992 22 1 0 -1.403326 -1.589782 3.188219 23 1 0 -3.173334 -1.613005 3.165307 24 1 0 -2.308065 -0.937440 4.548673 25 6 0 -3.655633 1.027129 3.208752 26 1 0 -3.717230 1.111204 4.297793 27 1 0 -4.493108 0.412835 2.872552 28 1 0 -3.788624 2.026536 2.811260 29 6 0 -1.126389 1.180762 3.423268 30 1 0 -1.060506 2.187481 3.010907 31 1 0 -0.174436 0.684853 3.232936 32 1 0 -1.247200 1.265274 4.506813 33 6 0 -3.972552 -1.347122 0.764744 34 6 0 -5.254152 -0.783133 0.578499 35 6 0 -6.373725 -1.589899 0.785101 36 1 0 -7.361981 -1.161817 0.653503 37 6 0 -6.237251 -2.927091 1.142363 38 1 0 -7.117818 -3.540846 1.302333 39 6 0 -4.969833 -3.475404 1.278425 40 1 0 -4.858430 -4.524866 1.531076 41 6 0 -3.814363 -2.709510 1.081103 42 6 0 -5.432217 0.644345 0.128335 43 1 0 -4.799947 1.347142 0.672782 44 1 0 -6.469388 0.965245 0.245797 45 1 0 -5.172535 0.758519 -0.928068 46 6 0 -2.477253 -3.390229 1.174012 47 1 0 -2.479807 -4.168138 1.942393 48 1 0 -1.661363 -2.710238 1.388663 49 1 0 -2.224504 -3.867187 0.223915 50 6 0 2.296479 0.094446 -1.554406 51 53 0 -2.689619 1.409162 -2.841228 52 53 0 -0.772829 -2.183392 -2.026441 53 53 0 1.193356 -2.020363 1.931694 54 53 0 2.812516 1.820405 2.438548 55 7 0 -1.117326 0.876856 0.545125 56 7 0 -2.862871 -0.475852 0.504660 57 7 0 1.281024 0.747234 -0.858720 58 7 0 3.141693 -0.429420 -0.711192 59 6 0 2.313208 -0.051425 -3.025207 60 1 0 3.262295 -0.454219 -3.381811 61 1 0 2.099925 0.896350 -3.517722 62 1 0 1.507493 -0.734431 -3.308041 63 6 0 4.272507 -1.263798 -0.973518 64 6 0 4.132523 -2.589224 -1.423800 65 6 0 2.786649 -3.201546 -1.697330 66 6 0 5.294441 -3.346477 -1.602179 67 1 0 5.200842 -4.370845 -1.946668 68 6 0 6.551234 -2.814243 -1.339880 69 1 0 7.439970 -3.420208 -1.483625 70 6 0 6.666613 -1.503390 -0.890208 71 1 0 7.645726 -1.085858 -0.679727 72 6 0 5.536285 -0.707436 -0.695998 73 6 0 5.682503 0.704089 -0.190591 74 1 0 5.028750 1.408522 -0.711480 75 1 0 6.710794 1.054849 -0.301617 76 1 0 5.427437 0.778200 0.870319 77 1 0 2.261244 -2.705690 -2.517535 78 1 0 2.133449 -3.143318 -0.826584 79 1 0 2.882806 -4.256471 -1.961062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0566510 0.0385598 0.0359684 Leave Link 202 at Sun Oct 29 04:58:35 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5557.2761765643 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2697232347 Hartrees. Nuclear repulsion after empirical dispersion term = 5557.0064533296 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 04:58:35 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28903 LenP2D= 84935. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.20D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 773 776 776 776 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 04:58:38 2023, MaxMem= 1073741824 cpu: 25.3 elap: 3.2 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 04:58:38 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999865 -0.010695 -0.011797 0.004033 Ang= -1.88 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999875 0.010564 0.011222 -0.003449 Ang= 1.81 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.36D-01 Max alpha theta= 3.321 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 04:58:40 2023, MaxMem= 1073741824 cpu: 10.0 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.26958587762 DIIS: error= 2.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26958587762 IErMin= 1 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-05 BMatP= 8.89D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 50.914 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=7.02D-03 OVMax= 1.84D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2029.26957698514 Delta-E= 0.000008892482 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.26958587762 IErMin= 2 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 8.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-01 0.943D+00 Coeff: 0.566D-01 0.943D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=9.26D-04 DE= 8.89D-06 OVMax= 7.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.26990825848 Delta-E= -0.000331273337 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26990825848 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 3.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=9.26D-04 DE=-3.31D-04 OVMax= 1.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -2029.26991542055 Delta-E= -0.000007162072 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.26991542055 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 3.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.414D+00 0.586D+00 Coeff-En: 0.398D+00 0.602D+00 Coeff: 0.414D+00 0.586D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=8.87D-04 DE=-7.16D-06 OVMax= 2.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 9.94D-01 E= -2029.26992404418 Delta-E= -0.000008623630 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.26992404418 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.453D-01 0.434D+00 0.521D+00 Coeff-En: 0.000D+00 0.409D+00 0.591D+00 Coeff: 0.453D-01 0.434D+00 0.521D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=3.43D-04 DE=-8.62D-06 OVMax= 1.63D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.00D+00 5.56D-01 E= -2029.26993708252 Delta-E= -0.000013038342 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.26993708252 IErMin= 4 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.243D+00 0.338D+00 0.420D+00 Coeff: -0.183D-02 0.243D+00 0.338D+00 0.420D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.05D-04 DE=-1.30D-05 OVMax= 3.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.00D+00 5.82D-01 4.45D-01 E= -2029.26993819529 Delta-E= -0.000001112762 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.26993819529 IErMin= 5 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.152D+00 0.213D+00 0.280D+00 0.357D+00 Coeff: -0.218D-02 0.152D+00 0.213D+00 0.280D+00 0.357D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=2.60D-05 DE=-1.11D-06 OVMax= 6.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.00D+00 5.78D-01 4.56D-01 4.69D-01 E= -2029.26993823119 Delta-E= -0.000000035910 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.26993823119 IErMin= 6 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.879D-01 0.124D+00 0.163D+00 0.233D+00 0.394D+00 Coeff: -0.134D-02 0.879D-01 0.124D+00 0.163D+00 0.233D+00 0.394D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=4.14D-06 DE=-3.59D-08 OVMax= 1.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.00D+00 5.78D-01 4.51D-01 4.97D-01 CP: 7.84D-01 E= -2029.26993823251 Delta-E= -0.000000001316 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.26993823251 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.280D-01 0.394D-01 0.522D-01 0.807D-01 0.230D+00 Coeff-Com: 0.570D+00 Coeff: -0.448D-03 0.280D-01 0.394D-01 0.522D-01 0.807D-01 0.230D+00 Coeff: 0.570D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.53D-06 DE=-1.32D-09 OVMax= 2.06D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.00D+00 5.78D-01 4.51D-01 4.97D-01 CP: 8.10D-01 8.78D-01 E= -2029.26993823266 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.26993823266 IErMin= 8 ErrMin= 7.41D-08 ErrMax= 7.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 9.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-04 0.235D-02 0.326D-02 0.447D-02 0.996D-02 0.732D-01 Coeff-Com: 0.327D+00 0.580D+00 Coeff: -0.473D-04 0.235D-02 0.326D-02 0.447D-02 0.996D-02 0.732D-01 Coeff: 0.327D+00 0.580D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=5.10D-07 DE=-1.46D-10 OVMax= 1.24D-06 SCF Done: E(RB3LYP) = -2029.26993823 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0225 KE= 1.984663510351D+03 PE=-1.583027812550D+04 EE= 6.259338223590D+03 Leave Link 502 at Sun Oct 29 05:02:06 2023, MaxMem= 1073741824 cpu: 1646.0 elap: 206.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28903 LenP2D= 84935. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:02:08 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:02:08 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:03:36 2023, MaxMem= 1073741824 cpu: 700.6 elap: 87.7 (Enter /opt/g16/l716.exe) Dipole =-8.24554928D-03 1.27116152D-01 1.36636743D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001847838 -0.002539855 -0.000978437 2 13 0.000863680 -0.002471716 -0.000120679 3 6 -0.006306785 -0.001423593 -0.010285729 4 6 0.001284465 0.002284569 0.000293588 5 1 0.005813310 -0.004429016 -0.002869266 6 6 0.001930581 -0.000833351 -0.001284645 7 1 0.000406521 0.000075322 -0.000008081 8 6 -0.000223641 0.000018729 0.000054802 9 1 0.000038582 0.000456619 0.000086816 10 6 -0.000346597 0.000491781 0.000124287 11 6 0.000574354 -0.000190290 -0.000216845 12 1 0.000039564 0.000507871 0.000096002 13 6 -0.001975769 -0.001588596 0.001086028 14 1 -0.000428094 0.000227008 -0.000046174 15 6 -0.001714760 0.001201203 -0.000207138 16 1 -0.001033187 -0.001533986 -0.000401695 17 6 0.002055835 -0.001707509 0.010496641 18 6 -0.000494576 -0.000401874 0.000161558 19 6 -0.003894707 0.011215317 0.002469147 20 6 0.001764639 0.004335136 0.007440487 21 6 -0.001837047 -0.002004881 -0.003566342 22 1 -0.000891892 0.000281396 -0.000646041 23 1 -0.000142688 0.001295962 -0.000957147 24 1 0.000166924 0.001141720 -0.000117885 25 6 0.000250738 -0.003879403 -0.002056708 26 1 -0.000757638 -0.001298935 -0.000312505 27 1 -0.000404185 -0.000427842 -0.000104448 28 1 -0.001009043 0.004623341 0.002070213 29 6 -0.001198748 0.001212546 -0.002323721 30 1 0.000941013 0.000358028 -0.000249781 31 1 0.000165619 -0.000861804 -0.000453913 32 1 0.000288259 -0.000357409 -0.000218339 33 6 0.002577195 0.003602409 -0.001471879 34 6 -0.000644747 0.000778548 -0.000666006 35 6 0.001009957 0.000335805 0.000049552 36 1 0.000491234 0.000611612 -0.000039554 37 6 0.001326020 -0.000639032 -0.000072479 38 1 0.000206374 -0.000239004 -0.000049778 39 6 -0.000389460 -0.000424600 0.000336984 40 1 -0.000376006 -0.000572322 -0.000521320 41 6 -0.000378611 0.000462971 0.001665068 42 6 -0.000081742 0.001429587 0.001070408 43 1 -0.000184009 -0.000233053 -0.000828237 44 1 0.000583478 -0.000767027 -0.000665578 45 1 -0.000659957 -0.000425735 0.000912735 46 6 -0.002010309 -0.000931830 0.001633495 47 1 0.000928958 0.000504093 -0.000665791 48 1 -0.001137155 0.002027202 -0.000220049 49 1 0.000920342 -0.001121060 0.001190042 50 6 0.007907770 0.007861258 -0.002533408 51 53 -0.001264262 -0.000161607 -0.001905001 52 53 0.003645474 0.000888512 -0.001383398 53 53 -0.003229846 0.001380246 0.002100168 54 53 0.000831998 -0.000255951 0.002327872 55 7 0.006760302 -0.001338533 0.005320562 56 7 -0.001179956 -0.012263483 0.006278760 57 7 0.000174538 0.004542723 -0.007446960 58 7 -0.005479760 -0.011489807 -0.011687513 59 6 -0.002050125 0.000884069 0.009009445 60 1 -0.000698467 0.000397532 -0.000978097 61 1 0.000610823 0.001314115 -0.000265205 62 1 0.000716887 -0.001198170 -0.000805981 63 6 -0.000534693 0.001634312 0.002650099 64 6 0.001336900 0.000116227 0.000903841 65 6 0.000750873 -0.000404272 0.000352700 66 6 -0.000026306 -0.000489857 0.000218683 67 1 0.000284179 -0.000681936 0.000294707 68 6 -0.000850684 -0.000659185 0.000069978 69 1 -0.000215144 -0.000252076 -0.000017156 70 6 -0.000822240 0.000293809 -0.000110771 71 1 -0.000546729 0.000610465 0.000158201 72 6 0.000106217 0.000624637 0.000025360 73 6 0.000083934 0.001726975 -0.000147062 74 1 0.000311384 -0.000434742 0.000610903 75 1 -0.000658814 -0.000776686 0.000458348 76 1 0.000826619 -0.000285507 -0.000983868 77 1 -0.000884204 -0.000691685 -0.000020503 78 1 0.001099600 0.001176213 -0.001610526 79 1 -0.001264719 -0.000242647 0.000504158 ------------------------------------------------------------------- Cartesian Forces: Max 0.012263483 RMS 0.002664308 Leave Link 716 at Sun Oct 29 05:03:36 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013410864 RMS 0.002134120 Search for a local minimum. Step number 5 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21341D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 5 ITU= 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00300 0.00335 0.00352 0.00875 Eigenvalues --- 0.00881 0.00927 0.00932 0.01151 0.01176 Eigenvalues --- 0.01215 0.01296 0.01310 0.01339 0.01477 Eigenvalues --- 0.01500 0.01512 0.01513 0.01555 0.01559 Eigenvalues --- 0.01560 0.01587 0.01641 0.01656 0.01673 Eigenvalues --- 0.01719 0.01737 0.01740 0.01743 0.01834 Eigenvalues --- 0.01909 0.01915 0.01925 0.02023 0.02028 Eigenvalues --- 0.02028 0.02040 0.02084 0.02090 0.02094 Eigenvalues --- 0.02098 0.02104 0.02105 0.02124 0.02127 Eigenvalues --- 0.02144 0.02148 0.02154 0.02162 0.02274 Eigenvalues --- 0.02283 0.03393 0.04818 0.04828 0.05011 Eigenvalues --- 0.05106 0.05273 0.05326 0.05483 0.05653 Eigenvalues --- 0.05676 0.05743 0.05973 0.06226 0.06323 Eigenvalues --- 0.07008 0.07028 0.07039 0.07072 0.07124 Eigenvalues --- 0.07245 0.07252 0.07281 0.07286 0.07356 Eigenvalues --- 0.07844 0.07872 0.08458 0.08560 0.08791 Eigenvalues --- 0.08947 0.10254 0.12615 0.14044 0.14489 Eigenvalues --- 0.14693 0.14836 0.15307 0.15512 0.15565 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16096 0.16298 Eigenvalues --- 0.17865 0.18219 0.18919 0.19402 0.20944 Eigenvalues --- 0.22057 0.22085 0.22127 0.22260 0.23309 Eigenvalues --- 0.23430 0.23460 0.23704 0.23787 0.24068 Eigenvalues --- 0.24466 0.24767 0.24866 0.24870 0.24902 Eigenvalues --- 0.24904 0.24934 0.24974 0.24980 0.24987 Eigenvalues --- 0.24993 0.24999 0.25898 0.28193 0.28798 Eigenvalues --- 0.28923 0.29280 0.29321 0.30827 0.32117 Eigenvalues --- 0.32693 0.32862 0.32968 0.33040 0.33223 Eigenvalues --- 0.33282 0.33363 0.33457 0.33561 0.33583 Eigenvalues --- 0.33704 0.33718 0.33779 0.33843 0.33848 Eigenvalues --- 0.33934 0.33957 0.33981 0.33982 0.34003 Eigenvalues --- 0.34008 0.34039 0.34055 0.34059 0.34157 Eigenvalues --- 0.34171 0.34432 0.34808 0.34817 0.34819 Eigenvalues --- 0.34823 0.34925 0.34940 0.34955 0.34967 Eigenvalues --- 0.34978 0.35042 0.35075 0.35250 0.35390 Eigenvalues --- 0.35981 0.37092 0.37352 0.37692 0.39805 Eigenvalues --- 0.40268 0.40416 0.40483 0.41017 0.41096 Eigenvalues --- 0.41126 0.41171 0.41367 0.41577 0.42509 Eigenvalues --- 0.42855 0.43723 0.43785 0.45164 0.45228 Eigenvalues --- 0.45285 0.45346 0.46116 0.46207 0.46279 Eigenvalues --- 0.46356 0.49852 0.49999 0.53884 0.55715 Eigenvalues --- 2.45940 RFO step: Lambda=-1.28462756D-02 EMin= 2.53492537D-03 Quartic linear search produced a step of -0.00416. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.09061692 RMS(Int)= 0.00128171 Iteration 2 RMS(Cart)= 0.00345905 RMS(Int)= 0.00009549 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00009547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009547 ITry= 1 IFail=0 DXMaxC= 3.70D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76608 -0.00196 -0.00008 -0.01932 -0.01939 4.74669 R2 4.78281 -0.00267 -0.00009 -0.02584 -0.02593 4.75688 R3 3.65414 -0.00004 0.00003 0.00168 0.00156 3.65570 R4 3.69358 -0.00272 0.00000 -0.00536 -0.00526 3.68831 R5 4.77665 -0.00311 -0.00009 -0.02789 -0.02798 4.74867 R6 4.74984 -0.00194 -0.00008 -0.01925 -0.01933 4.73051 R7 3.63683 0.00132 0.00003 0.00573 0.00569 3.64252 R8 3.72135 -0.00139 0.00001 -0.00328 -0.00323 3.71812 R9 2.61127 0.00356 -0.00002 0.00134 0.00134 2.61261 R10 2.72299 0.00297 -0.00005 -0.00686 -0.00688 2.71611 R11 2.70593 -0.00589 -0.00000 -0.00853 -0.00853 2.69740 R12 2.02102 0.00770 -0.00006 0.00539 0.00533 2.02635 R13 2.65414 -0.00118 -0.00002 -0.00188 -0.00190 2.65224 R14 2.05020 0.00035 -0.00001 -0.00113 -0.00114 2.04906 R15 2.57986 0.00268 0.00000 0.00510 0.00508 2.58494 R16 2.04917 0.00046 -0.00001 -0.00041 -0.00041 2.04876 R17 2.67461 0.00300 -0.00004 0.00025 0.00019 2.67480 R18 2.67622 0.00174 -0.00004 -0.00163 -0.00169 2.67453 R19 2.73002 0.00158 0.00002 0.00166 0.00169 2.73171 R20 2.04915 0.00052 -0.00001 -0.00041 -0.00042 2.04873 R21 2.58150 0.00216 0.00000 0.00458 0.00455 2.58605 R22 2.05013 0.00039 -0.00001 -0.00107 -0.00109 2.04905 R23 2.65479 -0.00125 -0.00002 -0.00203 -0.00205 2.65274 R24 2.04407 0.00142 -0.00001 0.00035 0.00034 2.04441 R25 2.62448 0.00096 -0.00001 0.00077 0.00079 2.62527 R26 2.71366 0.00339 -0.00005 -0.00626 -0.00628 2.70738 R27 2.69975 -0.00143 -0.00000 -0.00104 -0.00104 2.69871 R28 2.91897 0.00157 0.00003 0.00605 0.00608 2.92505 R29 2.66839 -0.01012 -0.00012 -0.03247 -0.03265 2.63574 R30 2.48662 0.00817 -0.00005 0.00162 0.00171 2.48833 R31 2.91154 0.00152 0.00002 0.00502 0.00504 2.91658 R32 2.92941 -0.00200 0.00003 -0.00020 -0.00017 2.92923 R33 2.89719 0.00124 0.00001 0.00315 0.00316 2.90035 R34 2.05558 0.00043 -0.00003 -0.00267 -0.00271 2.05287 R35 2.05794 -0.00106 -0.00002 -0.00433 -0.00435 2.05359 R36 2.06743 0.00023 -0.00001 -0.00059 -0.00060 2.06683 R37 2.06739 0.00016 -0.00001 -0.00077 -0.00077 2.06662 R38 2.06297 -0.00010 -0.00002 -0.00211 -0.00212 2.06084 R39 2.04798 0.00489 -0.00005 0.00264 0.00259 2.05057 R40 2.05960 0.00018 -0.00002 -0.00203 -0.00205 2.05755 R41 2.06003 0.00016 -0.00003 -0.00292 -0.00295 2.05708 R42 2.06647 0.00022 -0.00001 -0.00034 -0.00034 2.06613 R43 2.66931 0.00009 -0.00002 -0.00208 -0.00210 2.66722 R44 2.65989 -0.00154 -0.00001 -0.00390 -0.00392 2.65598 R45 2.71105 -0.00133 0.00001 -0.00043 -0.00042 2.71063 R46 2.63683 0.00145 -0.00001 0.00027 0.00026 2.63709 R47 2.84844 0.00011 0.00004 0.00548 0.00553 2.85397 R48 2.05035 0.00068 -0.00001 -0.00008 -0.00009 2.05026 R49 2.62824 0.00179 -0.00002 0.00029 0.00028 2.62852 R50 2.05075 0.00031 -0.00001 -0.00111 -0.00113 2.04963 R51 2.62223 0.00206 -0.00001 0.00084 0.00083 2.62306 R52 2.05069 0.00072 -0.00001 -0.00007 -0.00008 2.05061 R53 2.64605 0.00097 -0.00002 -0.00082 -0.00084 2.64521 R54 2.84080 0.00083 0.00005 0.00748 0.00753 2.84833 R55 2.06155 0.00036 -0.00002 -0.00180 -0.00182 2.05972 R56 2.06361 0.00041 -0.00001 -0.00112 -0.00113 2.06248 R57 2.06703 0.00099 -0.00004 -0.00316 -0.00320 2.06384 R58 2.06626 0.00011 -0.00001 -0.00092 -0.00093 2.06532 R59 2.04767 0.00218 -0.00005 -0.00236 -0.00242 2.04525 R60 2.06496 0.00132 -0.00004 -0.00249 -0.00253 2.06243 R61 2.63294 -0.00147 -0.00016 -0.02257 -0.02276 2.61018 R62 2.46378 0.00978 -0.00009 -0.00165 -0.00167 2.46211 R63 2.79323 0.00678 0.00003 0.01435 0.01438 2.80761 R64 2.70154 0.00068 0.00000 0.00055 0.00055 2.70210 R65 2.06160 0.00014 -0.00002 -0.00275 -0.00277 2.05883 R66 2.05827 0.00114 -0.00004 -0.00352 -0.00356 2.05471 R67 2.06635 0.00108 -0.00006 -0.00542 -0.00548 2.06087 R68 2.65848 0.00084 -0.00002 -0.00138 -0.00140 2.65708 R69 2.66156 0.00047 -0.00003 -0.00253 -0.00256 2.65900 R70 2.84159 -0.00033 0.00005 0.00563 0.00567 2.84727 R71 2.64245 0.00133 -0.00001 -0.00023 -0.00025 2.64220 R72 2.06548 -0.00076 -0.00002 -0.00279 -0.00280 2.06268 R73 2.05994 0.00201 -0.00005 -0.00303 -0.00308 2.05686 R74 2.06289 0.00047 -0.00002 -0.00119 -0.00121 2.06168 R75 2.04995 0.00076 -0.00001 -0.00006 -0.00007 2.04988 R76 2.62638 0.00144 -0.00001 0.00031 0.00030 2.62668 R77 2.05077 0.00031 -0.00001 -0.00113 -0.00114 2.04964 R78 2.62791 0.00141 -0.00001 0.00006 0.00004 2.62795 R79 2.05042 0.00070 -0.00001 -0.00006 -0.00007 2.05034 R80 2.63812 0.00119 -0.00001 -0.00030 -0.00032 2.63780 R81 2.84667 0.00019 0.00004 0.00550 0.00554 2.85221 R82 2.06573 0.00020 -0.00001 -0.00157 -0.00159 2.06414 R83 2.06382 0.00042 -0.00002 -0.00118 -0.00119 2.06263 R84 2.06671 0.00112 -0.00003 -0.00248 -0.00251 2.06420 A1 1.92915 0.00059 -0.00003 -0.00073 -0.00084 1.92831 A2 2.00719 -0.00206 -0.00003 -0.01240 -0.01261 1.99458 A3 2.05586 -0.00220 0.00001 0.00445 0.00444 2.06029 A4 2.22442 0.00270 0.00007 0.02035 0.02063 2.24505 A5 1.92854 -0.00029 -0.00000 -0.01237 -0.01218 1.91636 A6 1.20822 0.00044 -0.00000 -0.00054 -0.00061 1.20761 A7 1.96865 0.00215 -0.00003 0.00248 0.00242 1.97107 A8 2.15434 0.00143 0.00006 0.01579 0.01607 2.17041 A9 1.88162 -0.00219 0.00002 -0.00959 -0.00946 1.87216 A10 2.03688 -0.00274 -0.00003 -0.01333 -0.01351 2.02336 A11 2.08805 -0.00250 0.00000 0.00086 0.00082 2.08888 A12 1.20469 0.00313 -0.00002 0.00259 0.00250 1.20720 A13 2.06809 0.00365 -0.00004 0.00335 0.00321 2.07131 A14 2.09794 -0.01341 0.00008 -0.00557 -0.00572 2.09222 A15 2.11635 0.00968 -0.00004 0.00090 0.00063 2.11698 A16 2.07447 -0.00075 -0.00006 -0.00845 -0.00855 2.06592 A17 2.15475 -0.00123 0.00003 -0.00258 -0.00251 2.15224 A18 2.05376 0.00196 0.00003 0.01083 0.01081 2.06458 A19 2.08144 0.00046 0.00000 0.00080 0.00079 2.08223 A20 2.08666 -0.00114 -0.00000 -0.00161 -0.00161 2.08505 A21 2.11500 0.00068 -0.00000 0.00074 0.00073 2.11573 A22 2.11977 -0.00099 0.00001 -0.00101 -0.00099 2.11878 A23 2.09318 0.00191 -0.00001 0.00335 0.00332 2.09650 A24 2.07019 -0.00092 -0.00000 -0.00239 -0.00239 2.06780 A25 2.05143 -0.00011 0.00004 0.01130 0.01132 2.06275 A26 2.11536 0.00034 -0.00002 -0.00521 -0.00522 2.11014 A27 2.11639 -0.00023 -0.00002 -0.00609 -0.00610 2.11029 A28 2.06704 -0.00058 -0.00000 -0.00167 -0.00167 2.06537 A29 2.09936 0.00120 -0.00000 0.00175 0.00173 2.10109 A30 2.11676 -0.00061 0.00001 -0.00011 -0.00010 2.11666 A31 2.11424 0.00038 -0.00001 -0.00050 -0.00051 2.11373 A32 2.08540 -0.00080 -0.00000 -0.00072 -0.00072 2.08468 A33 2.08346 0.00041 0.00001 0.00115 0.00115 2.08461 A34 2.05266 0.00094 0.00002 0.00599 0.00596 2.05862 A35 2.14117 0.00030 0.00002 0.00073 0.00079 2.14196 A36 2.08895 -0.00126 -0.00004 -0.00701 -0.00709 2.08186 A37 2.08552 0.00131 -0.00004 -0.00303 -0.00317 2.08234 A38 2.07456 -0.00732 0.00007 0.00976 0.00958 2.08415 A39 2.12274 0.00596 -0.00004 -0.00764 -0.00789 2.11485 A40 2.04769 -0.00353 0.00004 0.00246 0.00253 2.05022 A41 2.19741 0.00532 -0.00008 -0.00962 -0.00977 2.18764 A42 2.03807 -0.00178 0.00004 0.00714 0.00721 2.04528 A43 2.19227 -0.00901 -0.00003 -0.02690 -0.02709 2.16518 A44 2.20233 0.00803 -0.00007 0.01428 0.01411 2.21644 A45 1.88627 0.00105 0.00010 0.01437 0.01439 1.90067 A46 1.90813 0.00330 0.00001 0.02154 0.02156 1.92969 A47 1.93449 -0.00142 0.00008 0.00965 0.00972 1.94421 A48 1.91051 0.00102 -0.00003 -0.00002 0.00008 1.91059 A49 1.86334 0.00036 -0.00006 -0.00628 -0.00663 1.85671 A50 1.90703 -0.00332 -0.00001 -0.01737 -0.01747 1.88956 A51 1.93952 0.00005 0.00001 -0.00749 -0.00763 1.93188 A52 1.94675 0.00035 -0.00000 0.00188 0.00187 1.94861 A53 1.96087 -0.00017 -0.00001 -0.00052 -0.00056 1.96032 A54 1.89322 -0.00187 -0.00006 -0.01538 -0.01547 1.87776 A55 1.89950 0.00083 0.00002 0.00883 0.00884 1.90834 A56 1.87582 0.00042 0.00002 0.00269 0.00270 1.87852 A57 1.88476 0.00047 0.00003 0.00252 0.00251 1.88727 A58 1.89275 -0.00145 -0.00006 -0.01227 -0.01235 1.88040 A59 1.94364 -0.00003 -0.00002 -0.00200 -0.00203 1.94161 A60 1.99040 -0.00173 0.00006 0.00074 0.00079 1.99119 A61 1.88243 0.00051 0.00002 0.00368 0.00367 1.88610 A62 1.86223 0.00157 -0.00000 0.00484 0.00483 1.86707 A63 1.88791 0.00131 -0.00000 0.00548 0.00548 1.89339 A64 1.96792 -0.00042 -0.00001 -0.00252 -0.00254 1.96538 A65 1.94127 -0.00040 -0.00001 -0.00256 -0.00258 1.93869 A66 1.90836 -0.00061 -0.00005 -0.00885 -0.00892 1.89943 A67 1.87690 0.00100 0.00002 0.00812 0.00814 1.88505 A68 1.88619 0.00032 0.00003 0.00356 0.00357 1.88976 A69 1.88035 0.00019 0.00003 0.00290 0.00290 1.88325 A70 2.11538 0.00100 0.00001 0.00281 0.00278 2.11817 A71 2.02129 0.00198 -0.00002 0.00395 0.00393 2.02522 A72 2.14319 -0.00302 0.00001 -0.00742 -0.00741 2.13578 A73 2.06873 -0.00013 -0.00001 -0.00180 -0.00182 2.06691 A74 2.12314 -0.00006 0.00001 0.00155 0.00156 2.12470 A75 2.09092 0.00019 0.00000 0.00033 0.00034 2.09126 A76 2.07686 -0.00011 -0.00002 -0.00320 -0.00322 2.07365 A77 2.11203 -0.00045 0.00001 0.00088 0.00088 2.11291 A78 2.09424 0.00056 0.00001 0.00235 0.00236 2.09660 A79 2.09671 0.00027 0.00001 0.00164 0.00165 2.09836 A80 2.08831 -0.00038 -0.00002 -0.00245 -0.00247 2.08584 A81 2.09809 0.00011 0.00001 0.00077 0.00078 2.09887 A82 2.09293 0.00042 0.00000 0.00154 0.00154 2.09448 A83 2.12206 -0.00024 0.00002 0.00181 0.00182 2.12387 A84 2.06811 -0.00018 -0.00002 -0.00338 -0.00340 2.06472 A85 2.05823 0.00015 -0.00002 -0.00203 -0.00207 2.05616 A86 2.15573 -0.00160 0.00002 -0.00095 -0.00093 2.15480 A87 2.06870 0.00144 -0.00001 0.00271 0.00270 2.07140 A88 1.97423 -0.00067 -0.00000 -0.00259 -0.00261 1.97162 A89 1.93732 -0.00126 -0.00005 -0.01015 -0.01021 1.92711 A90 1.93825 -0.00032 0.00001 0.00128 0.00129 1.93954 A91 1.88333 0.00071 0.00002 0.00363 0.00362 1.88695 A92 1.85163 0.00070 -0.00000 0.00261 0.00261 1.85424 A93 1.87412 0.00104 0.00002 0.00631 0.00633 1.88045 A94 1.94283 -0.00136 -0.00004 -0.00966 -0.00972 1.93312 A95 1.97992 -0.00055 -0.00001 -0.00280 -0.00282 1.97710 A96 1.92799 -0.00080 0.00001 -0.00184 -0.00185 1.92614 A97 1.88495 0.00093 0.00002 0.00564 0.00565 1.89060 A98 1.87655 0.00086 0.00001 0.00338 0.00337 1.87992 A99 1.84626 0.00115 0.00001 0.00652 0.00654 1.85279 A100 1.91538 0.00188 0.00012 0.01994 0.02011 1.93549 A101 2.15475 -0.00049 -0.00002 -0.00393 -0.00400 2.15075 A102 2.21000 -0.00133 -0.00010 -0.01534 -0.01547 2.19453 A103 1.97116 0.00475 -0.00001 0.02523 0.02548 1.99663 A104 1.57586 0.00133 -0.00004 -0.00278 -0.00281 1.57305 A105 2.14771 -0.00874 0.00009 -0.02655 -0.02630 2.12141 A106 1.61141 -0.00278 -0.00005 -0.01004 -0.01014 1.60127 A107 2.37528 0.00070 0.00011 0.01488 0.01473 2.39001 A108 2.29113 0.00231 -0.00005 -0.00103 -0.00146 2.28967 A109 2.02924 0.00363 0.00001 0.01563 0.01563 2.04487 A110 1.57173 -0.00143 -0.00004 -0.00912 -0.00920 1.56253 A111 2.07794 -0.00400 0.00003 -0.01089 -0.01068 2.06726 A112 1.58487 -0.00351 -0.00006 -0.01194 -0.01203 1.57284 A113 2.42777 0.00496 0.00014 0.03071 0.03089 2.45866 A114 2.25059 -0.00105 -0.00008 -0.01418 -0.01456 2.23603 A115 1.95146 -0.00124 -0.00004 -0.00950 -0.00959 1.94188 A116 1.94106 -0.00074 -0.00004 -0.00630 -0.00636 1.93469 A117 1.88671 -0.00110 -0.00005 -0.00921 -0.00930 1.87741 A118 1.92178 0.00103 0.00005 0.00904 0.00906 1.93084 A119 1.90272 0.00111 0.00004 0.00781 0.00779 1.91051 A120 1.85696 0.00105 0.00004 0.00905 0.00907 1.86603 A121 2.12929 0.00148 -0.00001 -0.00120 -0.00121 2.12808 A122 2.02980 -0.00153 -0.00001 -0.00161 -0.00162 2.02817 A123 2.12295 0.00005 0.00002 0.00274 0.00277 2.12572 A124 2.13050 0.00100 0.00002 0.00312 0.00313 2.13363 A125 2.05824 -0.00019 -0.00002 -0.00288 -0.00290 2.05533 A126 2.09439 -0.00081 0.00000 -0.00032 -0.00033 2.09406 A127 1.96277 -0.00012 0.00001 0.00041 0.00040 1.96317 A128 1.94902 -0.00023 0.00001 0.00124 0.00125 1.95027 A129 1.93759 -0.00156 -0.00005 -0.01147 -0.01153 1.92606 A130 1.86204 0.00039 -0.00001 0.00101 0.00101 1.86305 A131 1.87492 0.00030 0.00001 0.00053 0.00051 1.87543 A132 1.87275 0.00138 0.00003 0.00915 0.00919 1.88194 A133 2.07167 -0.00033 -0.00002 -0.00356 -0.00358 2.06809 A134 2.11758 0.00020 0.00002 0.00238 0.00240 2.11998 A135 2.09391 0.00013 0.00000 0.00119 0.00119 2.09510 A136 2.09639 0.00004 0.00001 0.00067 0.00067 2.09707 A137 2.09098 -0.00021 -0.00002 -0.00201 -0.00202 2.08895 A138 2.09582 0.00017 0.00001 0.00134 0.00135 2.09717 A139 2.09478 0.00045 0.00001 0.00213 0.00214 2.09692 A140 2.11210 -0.00038 0.00001 0.00056 0.00057 2.11267 A141 2.07630 -0.00007 -0.00002 -0.00269 -0.00270 2.07359 A142 2.06449 0.00053 -0.00001 -0.00079 -0.00080 2.06368 A143 2.12157 -0.00093 0.00000 -0.00131 -0.00131 2.12026 A144 2.09709 0.00039 0.00001 0.00213 0.00214 2.09923 A145 1.96699 -0.00084 -0.00001 -0.00370 -0.00371 1.96328 A146 1.93717 -0.00114 -0.00004 -0.00913 -0.00918 1.92799 A147 1.94585 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-0.00482 -0.00552 0.00941 D89 0.04439 -0.00064 -0.00001 -0.01567 -0.01565 0.02874 D90 3.08658 0.00145 0.00003 0.02039 0.02007 3.10664 D91 0.97703 0.00087 -0.00003 0.00061 0.00055 0.97757 D92 -1.16127 -0.00034 -0.00004 -0.01193 -0.01200 -1.17327 D93 3.03970 0.00042 -0.00004 -0.00461 -0.00469 3.03500 D94 3.07065 0.00120 0.00004 0.02034 0.02034 3.09099 D95 0.93235 -0.00001 0.00002 0.00781 0.00780 0.94015 D96 -1.14986 0.00074 0.00003 0.01512 0.01510 -1.13476 D97 -1.11351 -0.00037 0.00001 -0.00186 -0.00177 -1.11527 D98 3.03138 -0.00157 -0.00000 -0.01440 -0.01431 3.01707 D99 0.94916 -0.00082 0.00000 -0.00708 -0.00701 0.94216 D100 -3.11511 0.00072 -0.00001 -0.00121 -0.00123 -3.11634 D101 1.09944 0.00102 0.00001 0.00315 0.00313 1.10256 D102 -1.04313 0.00061 -0.00002 -0.00313 -0.00316 -1.04629 D103 1.09151 -0.00269 -0.00003 -0.02875 -0.02875 1.06276 D104 -0.97713 -0.00239 -0.00001 -0.02439 -0.02439 -1.00152 D105 -3.11969 -0.00281 -0.00003 -0.03067 -0.03068 3.13281 D106 -0.98653 0.00107 0.00001 0.00028 0.00030 -0.98624 D107 -3.05518 0.00138 0.00003 0.00464 0.00466 -3.05052 D108 1.08545 0.00096 0.00001 -0.00164 -0.00163 1.08381 D109 1.03454 -0.00086 0.00004 0.00225 0.00228 1.03681 D110 -1.07548 -0.00156 0.00003 -0.00462 -0.00459 -1.08007 D111 3.13320 -0.00115 0.00004 -0.00099 -0.00096 3.13223 D112 3.12360 0.00178 0.00003 0.01799 0.01799 3.14159 D113 1.01358 0.00108 0.00002 0.01112 0.01112 1.02470 D114 -1.06093 0.00149 0.00002 0.01475 0.01475 -1.04618 D115 -1.10792 0.00020 -0.00005 -0.00492 -0.00494 -1.11287 D116 3.06525 -0.00050 -0.00006 -0.01179 -0.01181 3.05344 D117 0.99074 -0.00009 -0.00005 -0.00816 -0.00819 0.98255 D118 0.05917 0.00068 0.00001 0.01297 0.01299 0.07217 D119 -3.05178 0.00055 0.00001 0.00977 0.00980 -3.04198 D120 3.11556 0.00011 0.00001 0.00411 0.00410 3.11966 D121 0.00461 -0.00002 0.00000 0.00092 0.00090 0.00551 D122 -0.05992 -0.00082 -0.00001 -0.01569 -0.01571 -0.07563 D123 3.04635 -0.00117 -0.00002 -0.02477 -0.02478 3.02156 D124 -3.11025 -0.00048 -0.00001 -0.00682 -0.00685 -3.11710 D125 -0.00399 -0.00082 -0.00001 -0.01590 -0.01592 -0.01991 D126 -1.61046 -0.00098 -0.00002 -0.03311 -0.03305 -1.64351 D127 1.67461 -0.00388 -0.00005 -0.08307 -0.08321 1.59139 D128 1.44443 -0.00133 -0.00002 -0.04156 -0.04148 1.40295 D129 -1.55369 -0.00424 -0.00005 -0.09152 -0.09165 -1.64534 D130 3.13138 -0.00025 -0.00000 -0.00526 -0.00525 3.12613 D131 -0.02060 -0.00011 -0.00000 -0.00244 -0.00243 -0.02303 D132 -0.04027 -0.00013 -0.00000 -0.00210 -0.00209 -0.04236 D133 3.09094 0.00001 0.00000 0.00072 0.00072 3.09166 D134 -0.80901 -0.00032 -0.00001 -0.00503 -0.00502 -0.81403 D135 -2.92894 0.00016 0.00000 -0.00044 -0.00045 -2.92938 D136 1.27068 -0.00010 0.00000 -0.00254 -0.00254 1.26815 D137 2.36360 -0.00045 -0.00001 -0.00823 -0.00822 2.35538 D138 0.24368 0.00003 0.00000 -0.00364 -0.00365 0.24003 D139 -1.83989 -0.00022 -0.00000 -0.00574 -0.00574 -1.84563 D140 3.13849 -0.00006 -0.00000 -0.00124 -0.00124 3.13725 D141 -0.01558 -0.00023 -0.00000 -0.00470 -0.00470 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0.00000 0.00464 0.00464 -3.09297 D178 3.12034 -0.00031 0.00001 -0.00483 -0.00483 3.11552 D179 -0.00945 0.00008 0.00001 0.00295 0.00296 -0.00650 D180 3.10106 -0.00009 -0.00000 -0.00200 -0.00200 3.09906 D181 -0.03131 -0.00028 -0.00000 -0.00597 -0.00597 -0.03728 D182 0.01001 0.00002 -0.00001 -0.00040 -0.00041 0.00960 D183 -3.12235 -0.00017 -0.00001 -0.00438 -0.00438 -3.12674 D184 1.11855 0.00092 0.00001 0.01677 0.01678 1.13533 D185 -0.97422 0.00067 0.00001 0.01431 0.01431 -0.95991 D186 -3.06339 0.00012 -0.00000 0.00964 0.00965 -3.05374 D187 -2.03507 0.00053 0.00001 0.00881 0.00881 -2.02627 D188 2.15534 0.00027 0.00000 0.00635 0.00635 2.16168 D189 0.06617 -0.00027 -0.00001 0.00168 0.00168 0.06785 D190 3.13902 -0.00010 -0.00000 -0.00251 -0.00250 3.13651 D191 0.00417 -0.00010 -0.00001 -0.00295 -0.00295 0.00122 D192 0.00896 0.00027 -0.00000 0.00508 0.00507 0.01404 D193 -3.12588 0.00027 -0.00000 0.00464 0.00463 -3.12125 D194 3.13987 0.00004 0.00000 0.00124 0.00124 3.14111 D195 0.00035 0.00002 -0.00000 0.00039 0.00039 0.00074 D196 0.00511 0.00005 -0.00000 0.00080 0.00080 0.00592 D197 -3.13441 0.00002 -0.00000 -0.00004 -0.00005 -3.13446 D198 3.13640 0.00021 0.00001 0.00432 0.00433 3.14073 D199 0.00021 0.00009 0.00000 0.00229 0.00229 0.00250 D200 -0.00313 0.00018 0.00000 0.00348 0.00348 0.00035 D201 -3.13932 0.00006 0.00000 0.00144 0.00144 -3.13788 D202 -0.00525 -0.00010 -0.00000 -0.00224 -0.00224 -0.00750 D203 3.12725 0.00007 0.00000 0.00165 0.00166 3.12890 D204 -3.14150 -0.00022 -0.00000 -0.00427 -0.00427 3.13741 D205 -0.00900 -0.00005 0.00000 -0.00038 -0.00037 -0.00937 D206 -0.74487 -0.00017 -0.00000 -0.00383 -0.00382 -0.74870 D207 -2.85987 0.00008 0.00000 -0.00173 -0.00173 -2.86160 D208 1.33780 -0.00022 -0.00000 -0.00380 -0.00380 1.33400 D209 2.40612 -0.00036 -0.00001 -0.00786 -0.00786 2.39826 D210 0.29112 -0.00011 -0.00000 -0.00575 -0.00577 0.28535 D211 -1.79440 -0.00041 -0.00000 -0.00783 -0.00784 -1.80223 Item Value Threshold Converged? Maximum Force 0.013411 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.369813 0.001800 NO RMS Displacement 0.090839 0.001200 NO Predicted change in Energy=-5.871755D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:03:36 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.02D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.749060 -0.152935 -1.041888 2 13 0 2.041636 0.129811 0.840544 3 6 0 -1.027266 2.272844 0.244867 4 6 0 -2.033009 3.116677 0.678250 5 1 0 -2.874952 2.687632 1.185078 6 6 0 -2.026310 4.502291 0.454961 7 1 0 -2.844045 5.104921 0.834288 8 6 0 -1.001780 5.064284 -0.256110 9 1 0 -0.970648 6.129408 -0.455953 10 6 0 0.038606 4.251262 -0.766080 11 6 0 1.058951 4.870284 -1.526860 12 1 0 1.001390 5.940438 -1.690635 13 6 0 2.094987 4.129627 -2.027647 14 1 0 2.892806 4.594744 -2.595871 15 6 0 2.137905 2.748277 -1.781486 16 1 0 3.001662 2.197756 -2.129709 17 6 0 1.146789 2.080486 -1.073171 18 6 0 0.055569 2.826736 -0.520971 19 6 0 -2.148518 0.329975 1.261833 20 6 0 -2.314816 0.602287 2.776460 21 6 0 -2.266036 -0.718598 3.573284 22 1 0 -1.351865 -1.271603 3.376818 23 1 0 -3.122712 -1.355389 3.369444 24 1 0 -2.276868 -0.463581 4.636803 25 6 0 -3.688506 1.249772 3.087101 26 1 0 -3.731847 1.439176 4.163310 27 1 0 -4.508893 0.579452 2.828380 28 1 0 -3.852028 2.200985 2.591183 29 6 0 -1.169490 1.500409 3.263508 30 1 0 -1.138131 2.457096 2.744598 31 1 0 -0.205482 1.012972 3.129122 32 1 0 -1.302363 1.693784 4.331385 33 6 0 -4.018739 -1.282714 0.836928 34 6 0 -5.283523 -0.675534 0.682692 35 6 0 -6.422345 -1.433902 0.957189 36 1 0 -7.397302 -0.969055 0.854732 37 6 0 -6.321199 -2.765266 1.347045 38 1 0 -7.215149 -3.341007 1.560974 39 6 0 -5.069028 -3.356724 1.441770 40 1 0 -4.982515 -4.403295 1.715131 41 6 0 -3.895929 -2.641904 1.172932 42 6 0 -5.427709 0.747946 0.199174 43 1 0 -4.753216 1.439115 0.704500 44 1 0 -6.449771 1.099687 0.350352 45 1 0 -5.203012 0.826302 -0.866720 46 6 0 -2.579179 -3.374785 1.203289 47 1 0 -2.572631 -4.126879 1.996252 48 1 0 -1.728913 -2.720861 1.347525 49 1 0 -2.409191 -3.889534 0.256047 50 6 0 2.270873 -0.011271 -1.506112 51 53 0 -2.671644 1.242451 -2.915675 52 53 0 -0.883831 -2.347212 -1.921079 53 53 0 1.322391 -1.902029 2.132410 54 53 0 2.885057 1.972223 2.310426 55 7 0 -1.127422 0.868333 0.478940 56 7 0 -2.884632 -0.465844 0.514383 57 7 0 1.275048 0.677212 -0.841150 58 7 0 3.141505 -0.495340 -0.666343 59 6 0 2.265254 -0.234041 -2.975026 60 1 0 3.215214 -0.644236 -3.316046 61 1 0 2.033071 0.686444 -3.505154 62 1 0 1.463909 -0.939371 -3.197926 63 6 0 4.267300 -1.331346 -0.946087 64 6 0 4.119118 -2.682859 -1.304520 65 6 0 2.767379 -3.331449 -1.453866 66 6 0 5.280834 -3.435658 -1.501113 67 1 0 5.180280 -4.480888 -1.773272 68 6 0 6.543404 -2.874855 -1.347937 69 1 0 7.430519 -3.478727 -1.505314 70 6 0 6.663763 -1.536310 -0.990551 71 1 0 7.645656 -1.091194 -0.868195 72 6 0 5.534662 -0.743297 -0.779140 73 6 0 5.685427 0.703296 -0.375783 74 1 0 4.993145 1.359681 -0.907775 75 1 0 6.702086 1.049711 -0.570123 76 1 0 5.486098 0.846393 0.688627 77 1 0 2.189500 -2.907150 -2.276937 78 1 0 2.163838 -3.217146 -0.555323 79 1 0 2.878212 -4.399263 -1.648181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0564255 0.0379815 0.0355295 Leave Link 202 at Sun Oct 29 05:03:37 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5556.9057015915 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2681400822 Hartrees. Nuclear repulsion after empirical dispersion term = 5556.6375615093 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:03:37 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28887 LenP2D= 84974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.18D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 777 778 779 780 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:03:40 2023, MaxMem= 1073741824 cpu: 25.0 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:03:40 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999541 0.029872 -0.004514 0.002184 Ang= 3.47 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97601461237 Leave Link 401 at Sun Oct 29 05:03:49 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.24739885359 DIIS: error= 2.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.24739885359 IErMin= 1 ErrMin= 2.64D-03 ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.521 Goal= None Shift= 0.000 GapD= 0.521 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.85D-04 MaxDP=1.08D-02 OVMax= 1.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.85D-04 CP: 1.00D+00 E= -2029.27052604280 Delta-E= -0.023127189205 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27052604280 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: -0.585D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.583D-01 0.106D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.32D-05 MaxDP=3.04D-03 DE=-2.31D-02 OVMax= 3.71D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.16D-05 CP: 1.00D+00 1.04D+00 E= -2029.27070838499 Delta-E= -0.000182342196 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.27070838499 IErMin= 3 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.403D-01 0.557D+00 0.483D+00 Coeff-En: 0.000D+00 0.136D+00 0.864D+00 Coeff: -0.402D-01 0.557D+00 0.484D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=1.68D-03 DE=-1.82D-04 OVMax= 3.23D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 1.06D+00 5.75D-01 E= -2029.27087021044 Delta-E= -0.000161825447 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27087021044 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.173D-01 0.212D+00 0.303D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.101D+00 0.899D+00 Coeff: -0.173D-01 0.211D+00 0.303D+00 0.503D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=7.39D-04 DE=-1.62D-04 OVMax= 1.38D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.27121596564 Delta-E= -0.000345755199 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27121596564 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=7.39D-04 DE=-3.46D-04 OVMax= 1.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -2029.27122820008 Delta-E= -0.000012234441 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27122820008 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.376D+00 0.624D+00 Coeff-En: 0.208D+00 0.792D+00 Coeff: 0.376D+00 0.624D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=9.03D-04 DE=-1.22D-05 OVMax= 1.90D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.00D+00 E= -2029.27122553239 Delta-E= 0.000002667684 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27122820008 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.45D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.762D-02 0.518D+00 0.474D+00 Coeff-En: 0.000D+00 0.530D+00 0.470D+00 Coeff: 0.366D-02 0.524D+00 0.472D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=4.71D-04 DE= 2.67D-06 OVMax= 1.07D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.01D+00 4.81D-01 E= -2029.27124259450 Delta-E= -0.000017062108 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27124259450 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.305D+00 0.282D+00 0.416D+00 Coeff: -0.278D-02 0.305D+00 0.282D+00 0.416D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=5.03D-05 DE=-1.71D-05 OVMax= 9.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.17D-07 CP: 1.00D+00 1.01D+00 4.86D-01 5.02D-01 E= -2029.27124284745 Delta-E= -0.000000252947 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27124284745 IErMin= 5 ErrMin= 3.35D-06 ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.184D+00 0.170D+00 0.284D+00 0.365D+00 Coeff: -0.223D-02 0.184D+00 0.170D+00 0.284D+00 0.365D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.32D-05 DE=-2.53D-07 OVMax= 3.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.01D+00 4.85D-01 4.95D-01 5.40D-01 E= -2029.27124286664 Delta-E= -0.000000019189 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27124286664 IErMin= 6 ErrMin= 6.90D-07 ErrMax= 6.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-10 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.894D-01 0.827D-01 0.143D+00 0.223D+00 0.464D+00 Coeff: -0.116D-02 0.894D-01 0.827D-01 0.143D+00 0.223D+00 0.464D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=4.34D-06 DE=-1.92D-08 OVMax= 8.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.01D+00 4.85D-01 4.95D-01 5.59D-01 CP: 8.22D-01 E= -2029.27124286725 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27124286725 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 8.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.153D-01 0.141D-01 0.260D-01 0.524D-01 0.246D+00 Coeff-Com: 0.646D+00 Coeff: -0.223D-03 0.153D-01 0.141D-01 0.260D-01 0.524D-01 0.246D+00 Coeff: 0.646D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.41D-06 DE=-6.08D-10 OVMax= 5.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.01D+00 4.85D-01 4.96D-01 5.65D-01 CP: 8.63D-01 7.82D-01 E= -2029.27124286735 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27124286735 IErMin= 8 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 7.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-04-0.542D-02-0.502D-02-0.760D-02-0.397D-02 0.905D-01 Coeff-Com: 0.451D+00 0.481D+00 Coeff: 0.529D-04-0.542D-02-0.502D-02-0.760D-02-0.397D-02 0.905D-01 Coeff: 0.451D+00 0.481D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=6.60D-07 DE=-1.07D-10 OVMax= 2.36D-06 SCF Done: E(RB3LYP) = -2029.27124287 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0224 KE= 1.984775267251D+03 PE=-1.582954446488D+04 EE= 6.258860393257D+03 Leave Link 502 at Sun Oct 29 05:07:31 2023, MaxMem= 1073741824 cpu: 1772.4 elap: 222.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28887 LenP2D= 84974. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:07:33 2023, MaxMem= 1073741824 cpu: 17.2 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:07:33 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:09:02 2023, MaxMem= 1073741824 cpu: 711.9 elap: 89.1 (Enter /opt/g16/l716.exe) Dipole =-7.24502191D-02 1.80470809D-01 1.10494015D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000845322 -0.001770105 -0.002394862 2 13 -0.000603858 -0.002283692 0.001313770 3 6 -0.004631624 0.000141479 -0.004240808 4 6 0.002573275 0.001915560 0.002503657 5 1 0.003349633 -0.001314953 -0.000502071 6 6 0.000241898 -0.000600869 -0.000293259 7 1 0.000545057 0.000453466 -0.000161723 8 6 0.000089174 0.000170738 -0.000126543 9 1 0.000193473 0.000721313 0.000021698 10 6 0.000149409 -0.001691283 -0.000465269 11 6 -0.000478027 0.000041194 0.000230706 12 1 -0.000155560 0.000760278 0.000239827 13 6 0.000085550 -0.000263867 0.000116554 14 1 -0.000557154 0.000346041 0.000226188 15 6 -0.001843115 -0.001792701 -0.000290491 16 1 -0.001106077 -0.000922818 0.000335710 17 6 0.001297248 0.000322448 0.006591857 18 6 0.000549037 0.000374785 -0.000084049 19 6 0.000586484 0.008863517 -0.007134937 20 6 0.001568290 0.003171279 0.006019532 21 6 -0.001497641 0.000101263 0.000134806 22 1 -0.002373485 -0.001684138 0.001088381 23 1 0.001810538 -0.001565758 0.001351063 24 1 0.000336322 -0.000301072 -0.000193502 25 6 -0.000986423 -0.004187082 -0.003252569 26 1 0.000090942 -0.000562775 -0.000460019 27 1 -0.000028864 -0.000101145 -0.000733938 28 1 -0.000094259 0.002995779 0.000493763 29 6 0.000449831 0.000881609 -0.003515463 30 1 -0.000314870 -0.000592912 -0.002749258 31 1 -0.001481671 -0.000903710 -0.000324318 32 1 -0.000355865 -0.000239821 -0.000396149 33 6 -0.000093719 0.005163221 -0.001481680 34 6 0.000105680 0.001639442 -0.000768514 35 6 0.001115244 0.001245392 0.000105118 36 1 0.000725665 0.000292346 0.000008667 37 6 0.000145659 -0.000425966 0.000004975 38 1 0.000507782 -0.000384356 -0.000162709 39 6 -0.000145367 -0.001492296 0.000248511 40 1 0.000016125 -0.000783679 -0.000453647 41 6 -0.002104547 0.000343272 0.000714099 42 6 -0.000035165 -0.000958113 0.000039153 43 1 0.000747174 -0.000311966 0.000282613 44 1 0.000712178 0.000215796 -0.000259708 45 1 -0.000676822 -0.000440280 0.002202428 46 6 0.002211176 -0.000181974 -0.001954804 47 1 0.000134628 0.000065459 -0.000777596 48 1 -0.003556109 0.003627103 -0.001966045 49 1 0.000767726 -0.001240812 0.001123201 50 6 0.003608734 0.004414589 0.009120664 51 53 -0.000246064 0.001078217 -0.000816168 52 53 -0.000757967 -0.000032477 0.000295132 53 53 0.001399320 -0.000556783 0.000980521 54 53 0.000371811 0.001167982 0.001033733 55 7 0.004709668 0.000228901 0.007663007 56 7 -0.001293383 -0.011526316 0.006405941 57 7 0.000378531 0.005764436 -0.008595974 58 7 -0.004462015 -0.010238629 -0.012532025 59 6 -0.002098377 0.001585407 0.002763089 60 1 -0.000894539 0.000131119 0.000323846 61 1 0.000774106 0.001748701 0.000973085 62 1 0.001704124 -0.002425770 0.000641575 63 6 0.000965281 0.001888073 0.000762196 64 6 0.002059117 -0.000136607 -0.000207972 65 6 -0.002142052 0.000451967 0.001043315 66 6 0.000279586 -0.001138993 0.000672677 67 1 -0.000062303 -0.000823128 0.000312068 68 6 -0.000117177 -0.000130764 0.000081900 69 1 -0.000527089 -0.000421844 0.000044817 70 6 -0.001301212 0.000841816 -0.000108527 71 1 -0.000755501 0.000315722 0.000106914 72 6 0.000038173 0.001646615 -0.000179061 73 6 -0.000289413 -0.001014722 0.001249027 74 1 0.000187803 0.000114934 0.000749746 75 1 -0.000725490 0.000183089 0.000153814 76 1 0.000780506 -0.000230590 -0.001863841 77 1 -0.000132989 0.000219362 0.000895822 78 1 0.001625137 0.000807992 -0.002500103 79 1 -0.000215978 -0.000766935 0.000278430 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532025 RMS 0.002383365 Leave Link 716 at Sun Oct 29 05:09:02 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012063629 RMS 0.002278526 Search for a local minimum. Step number 6 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22785D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.30D-03 DEPred=-5.87D-03 R= 2.22D-01 Trust test= 2.22D-01 RLast= 3.10D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00300 0.00347 0.00351 0.00868 Eigenvalues --- 0.00877 0.00906 0.00930 0.01080 0.01180 Eigenvalues --- 0.01236 0.01270 0.01330 0.01380 0.01480 Eigenvalues --- 0.01511 0.01512 0.01534 0.01555 0.01558 Eigenvalues --- 0.01569 0.01604 0.01653 0.01677 0.01704 Eigenvalues --- 0.01716 0.01741 0.01744 0.01830 0.01889 Eigenvalues --- 0.01914 0.01926 0.02011 0.02028 0.02029 Eigenvalues --- 0.02039 0.02083 0.02088 0.02092 0.02095 Eigenvalues --- 0.02104 0.02105 0.02124 0.02127 0.02145 Eigenvalues --- 0.02148 0.02154 0.02162 0.02267 0.02283 Eigenvalues --- 0.03061 0.03490 0.04288 0.04820 0.05094 Eigenvalues --- 0.05262 0.05312 0.05348 0.05702 0.05746 Eigenvalues --- 0.05753 0.05824 0.05847 0.06263 0.06751 Eigenvalues --- 0.07044 0.07078 0.07110 0.07120 0.07137 Eigenvalues --- 0.07286 0.07312 0.07318 0.07380 0.07409 Eigenvalues --- 0.07932 0.08089 0.08560 0.08739 0.08899 Eigenvalues --- 0.09254 0.10788 0.12177 0.13105 0.14457 Eigenvalues --- 0.14683 0.14784 0.15422 0.15617 0.15818 Eigenvalues --- 0.15967 0.15993 0.15994 0.15997 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16165 0.16815 Eigenvalues --- 0.17632 0.18023 0.18974 0.19367 0.20310 Eigenvalues --- 0.22056 0.22072 0.22085 0.22215 0.23261 Eigenvalues --- 0.23353 0.23432 0.23551 0.23762 0.24094 Eigenvalues --- 0.24542 0.24657 0.24853 0.24863 0.24889 Eigenvalues --- 0.24907 0.24931 0.24939 0.24984 0.24991 Eigenvalues --- 0.24997 0.25006 0.26634 0.28412 0.28806 Eigenvalues --- 0.28943 0.29280 0.29561 0.32067 0.32644 Eigenvalues --- 0.32862 0.32949 0.33036 0.33185 0.33228 Eigenvalues --- 0.33289 0.33428 0.33472 0.33563 0.33588 Eigenvalues --- 0.33716 0.33724 0.33817 0.33841 0.33857 Eigenvalues --- 0.33932 0.33959 0.33981 0.33984 0.34003 Eigenvalues --- 0.34007 0.34038 0.34057 0.34100 0.34167 Eigenvalues --- 0.34310 0.34641 0.34757 0.34817 0.34819 Eigenvalues --- 0.34822 0.34866 0.34943 0.34966 0.34974 Eigenvalues --- 0.34995 0.35056 0.35089 0.35391 0.35688 Eigenvalues --- 0.36217 0.37224 0.37641 0.39731 0.40142 Eigenvalues --- 0.40371 0.40431 0.40469 0.40986 0.41098 Eigenvalues --- 0.41126 0.41172 0.41620 0.42506 0.42831 Eigenvalues --- 0.43354 0.43759 0.44290 0.45169 0.45238 Eigenvalues --- 0.45290 0.45353 0.45930 0.46206 0.46332 Eigenvalues --- 0.46415 0.49713 0.49985 0.53119 0.55039 Eigenvalues --- 1.75720 RFO step: Lambda=-1.08312872D-02 EMin= 2.53278393D-03 Quartic linear search produced a step of -0.39566. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.13648007 RMS(Int)= 0.00233162 Iteration 2 RMS(Cart)= 0.00912266 RMS(Int)= 0.00007599 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00007549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007549 ITry= 1 IFail=0 DXMaxC= 5.37D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74669 -0.00005 0.00767 -0.01364 -0.00597 4.74072 R2 4.75688 0.00041 0.01026 -0.01890 -0.00864 4.74823 R3 3.65570 -0.00076 -0.00062 -0.00679 -0.00741 3.64829 R4 3.68831 -0.00144 0.00208 -0.00638 -0.00436 3.68396 R5 4.74867 0.00039 0.01107 -0.02080 -0.00973 4.73893 R6 4.73051 0.00007 0.00765 -0.01346 -0.00581 4.72470 R7 3.64252 -0.00042 -0.00225 0.00005 -0.00218 3.64034 R8 3.71812 -0.00149 0.00128 -0.00551 -0.00424 3.71388 R9 2.61261 0.00323 -0.00053 0.00645 0.00592 2.61852 R10 2.71611 0.00036 0.00272 -0.00461 -0.00193 2.71418 R11 2.69740 -0.00001 0.00338 -0.01124 -0.00786 2.68953 R12 2.02635 0.00341 -0.00211 0.01674 0.01463 2.04098 R13 2.65224 0.00120 0.00075 0.00074 0.00152 2.65376 R14 2.04906 0.00072 0.00045 0.00073 0.00118 2.05025 R15 2.58494 0.00297 -0.00201 0.00858 0.00662 2.59155 R16 2.04876 0.00071 0.00016 0.00107 0.00124 2.05000 R17 2.67480 0.00230 -0.00008 0.00634 0.00627 2.68107 R18 2.67453 0.00263 0.00067 0.00399 0.00466 2.67920 R19 2.73171 -0.00263 -0.00067 -0.00340 -0.00413 2.72758 R20 2.04873 0.00077 0.00017 0.00120 0.00137 2.05010 R21 2.58605 0.00287 -0.00180 0.00763 0.00587 2.59192 R22 2.04905 0.00068 0.00043 0.00080 0.00123 2.05028 R23 2.65274 0.00141 0.00081 0.00073 0.00157 2.65431 R24 2.04441 0.00145 -0.00013 0.00282 0.00268 2.04709 R25 2.62527 -0.00022 -0.00031 0.00198 0.00166 2.62693 R26 2.70738 0.00130 0.00249 -0.00273 -0.00028 2.70709 R27 2.69871 -0.00083 0.00041 -0.00114 -0.00073 2.69799 R28 2.92505 0.00180 -0.00241 0.00494 0.00253 2.92758 R29 2.63574 0.00175 0.01292 -0.02850 -0.01552 2.62022 R30 2.48833 0.00320 -0.00067 0.01089 0.01023 2.49856 R31 2.91658 0.00198 -0.00199 0.00615 0.00415 2.92073 R32 2.92923 -0.00079 0.00007 -0.00486 -0.00479 2.92444 R33 2.90035 0.00318 -0.00125 0.00586 0.00461 2.90496 R34 2.05287 0.00306 0.00107 0.00304 0.00411 2.05698 R35 2.05359 0.00263 0.00172 -0.00146 0.00026 2.05385 R36 2.06683 0.00014 0.00024 0.00026 0.00050 2.06733 R37 2.06662 0.00039 0.00031 0.00033 0.00063 2.06725 R38 2.06084 -0.00016 0.00084 -0.00099 -0.00015 2.06069 R39 2.05057 0.00287 -0.00103 0.01141 0.01038 2.06096 R40 2.05755 -0.00172 0.00081 -0.00136 -0.00055 2.05700 R41 2.05708 0.00166 0.00117 0.00102 0.00219 2.05927 R42 2.06613 0.00031 0.00014 0.00049 0.00062 2.06675 R43 2.66722 0.00190 0.00083 0.00063 0.00147 2.66868 R44 2.65598 -0.00091 0.00155 -0.00416 -0.00261 2.65337 R45 2.71063 -0.00269 0.00017 -0.00374 -0.00357 2.70706 R46 2.63709 0.00138 -0.00010 0.00274 0.00264 2.63973 R47 2.85397 -0.00073 -0.00219 0.00116 -0.00103 2.85294 R48 2.05026 0.00078 0.00003 0.00161 0.00165 2.05191 R49 2.62852 0.00214 -0.00011 0.00371 0.00359 2.63211 R50 2.04963 0.00065 0.00045 0.00060 0.00105 2.05067 R51 2.62306 0.00166 -0.00033 0.00373 0.00339 2.62646 R52 2.05061 0.00086 0.00003 0.00174 0.00177 2.05238 R53 2.64521 0.00144 0.00033 0.00160 0.00193 2.64714 R54 2.84833 -0.00069 -0.00298 0.00370 0.00072 2.84905 R55 2.05972 -0.00079 0.00072 -0.00073 -0.00001 2.05972 R56 2.06248 0.00077 0.00045 0.00089 0.00134 2.06382 R57 2.06384 0.00222 0.00127 0.00227 0.00353 2.06737 R58 2.06532 0.00049 0.00037 0.00024 0.00061 2.06593 R59 2.04525 0.00529 0.00096 0.00716 0.00811 2.05336 R60 2.06243 0.00140 0.00100 0.00257 0.00357 2.06599 R61 2.61018 0.00469 0.00900 -0.00804 0.00096 2.61114 R62 2.46211 0.01149 0.00066 0.01413 0.01477 2.47688 R63 2.80761 0.00457 -0.00569 0.01868 0.01299 2.82059 R64 2.70210 -0.00043 -0.00022 0.00014 -0.00008 2.70202 R65 2.05883 0.00084 0.00110 0.00003 0.00112 2.05995 R66 2.05471 0.00212 0.00141 0.00218 0.00359 2.05830 R67 2.06087 0.00295 0.00217 0.00285 0.00502 2.06588 R68 2.65708 0.00036 0.00055 0.00024 0.00079 2.65787 R69 2.65900 0.00134 0.00101 0.00058 0.00159 2.66059 R70 2.84727 -0.00112 -0.00224 0.00106 -0.00119 2.84608 R71 2.64220 0.00143 0.00010 0.00224 0.00234 2.64454 R72 2.06268 0.00068 0.00111 -0.00114 -0.00003 2.06265 R73 2.05686 0.00302 0.00122 0.00510 0.00631 2.06317 R74 2.06168 0.00083 0.00048 0.00096 0.00144 2.06312 R75 2.04988 0.00087 0.00003 0.00182 0.00184 2.05173 R76 2.62668 0.00160 -0.00012 0.00283 0.00271 2.62940 R77 2.04964 0.00067 0.00045 0.00062 0.00107 2.05070 R78 2.62795 0.00172 -0.00002 0.00290 0.00288 2.63083 R79 2.05034 0.00080 0.00003 0.00167 0.00169 2.05204 R80 2.63780 0.00152 0.00013 0.00228 0.00241 2.64021 R81 2.85221 -0.00098 -0.00219 0.00119 -0.00100 2.85121 R82 2.06414 0.00054 0.00063 0.00015 0.00077 2.06491 R83 2.06263 0.00076 0.00047 0.00088 0.00135 2.06398 R84 2.06420 0.00195 0.00099 0.00246 0.00345 2.06765 A1 1.92831 0.00123 0.00033 0.00524 0.00559 1.93390 A2 1.99458 -0.00188 0.00499 -0.01313 -0.00804 1.98654 A3 2.06029 0.00045 -0.00176 0.00513 0.00345 2.06374 A4 2.24505 -0.00003 -0.00816 0.01191 0.00366 2.24871 A5 1.91636 -0.00040 0.00482 -0.01020 -0.00547 1.91089 A6 1.20761 0.00075 0.00024 -0.00146 -0.00125 1.20636 A7 1.97107 0.00321 -0.00096 0.01061 0.00966 1.98073 A8 2.17041 -0.00228 -0.00636 0.00479 -0.00159 2.16881 A9 1.87216 -0.00145 0.00374 -0.01243 -0.00876 1.86340 A10 2.02336 -0.00234 0.00535 -0.01513 -0.00977 2.01359 A11 2.08888 -0.00090 -0.00033 0.00356 0.00331 2.09219 A12 1.20720 0.00368 -0.00099 0.00664 0.00568 1.21287 A13 2.07131 0.00124 -0.00127 0.01061 0.00925 2.08056 A14 2.09222 0.00693 0.00226 -0.00567 -0.00327 2.08895 A15 2.11698 -0.00814 -0.00025 -0.00630 -0.00640 2.11057 A16 2.06592 0.00168 0.00338 -0.00112 0.00230 2.06822 A17 2.15224 -0.00282 0.00099 -0.01083 -0.00990 2.14234 A18 2.06458 0.00114 -0.00428 0.01191 0.00767 2.07225 A19 2.08223 -0.00018 -0.00031 -0.00007 -0.00038 2.08185 A20 2.08505 0.00058 0.00064 -0.00041 0.00021 2.08526 A21 2.11573 -0.00039 -0.00029 0.00054 0.00026 2.11599 A22 2.11878 -0.00053 0.00039 -0.00314 -0.00273 2.11605 A23 2.09650 0.00062 -0.00132 0.00583 0.00447 2.10098 A24 2.06780 -0.00010 0.00094 -0.00279 -0.00183 2.06597 A25 2.06275 0.00307 -0.00448 0.01529 0.01092 2.07367 A26 2.11014 -0.00134 0.00207 -0.00690 -0.00491 2.10523 A27 2.11029 -0.00173 0.00241 -0.00839 -0.00602 2.10427 A28 2.06537 -0.00006 0.00066 -0.00158 -0.00090 2.06447 A29 2.10109 0.00064 -0.00069 0.00337 0.00265 2.10374 A30 2.11666 -0.00058 0.00004 -0.00184 -0.00179 2.11487 A31 2.11373 -0.00031 0.00020 -0.00065 -0.00044 2.11329 A32 2.08468 0.00060 0.00029 0.00081 0.00108 2.08576 A33 2.08461 -0.00027 -0.00046 -0.00010 -0.00055 2.08406 A34 2.05862 0.00175 -0.00236 0.00753 0.00521 2.06383 A35 2.14196 -0.00285 -0.00031 -0.00576 -0.00613 2.13583 A36 2.08186 0.00112 0.00280 -0.00172 0.00112 2.08298 A37 2.08234 0.00227 0.00126 0.00228 0.00348 2.08582 A38 2.08415 0.00273 -0.00379 0.01232 0.00868 2.09282 A39 2.11485 -0.00494 0.00312 -0.01537 -0.01211 2.10274 A40 2.05022 0.00167 -0.00100 0.00107 -0.00004 2.05018 A41 2.18764 -0.00271 0.00386 -0.00817 -0.00414 2.18350 A42 2.04528 0.00104 -0.00285 0.00711 0.00419 2.04947 A43 2.16518 0.01206 0.01072 -0.02176 -0.01136 2.15382 A44 2.21644 -0.01027 -0.00558 0.01826 0.01222 2.22867 A45 1.90067 -0.00202 -0.00569 0.00194 -0.00395 1.89672 A46 1.92969 -0.00723 -0.00853 0.00777 -0.00069 1.92900 A47 1.94421 0.00309 -0.00385 0.00987 0.00601 1.95022 A48 1.91059 0.00578 -0.00003 0.01717 0.01709 1.92768 A49 1.85671 0.00197 0.00262 -0.00105 0.00157 1.85828 A50 1.88956 -0.00090 0.00691 -0.02659 -0.01966 1.86990 A51 1.93188 -0.00309 0.00302 -0.00889 -0.00594 1.92594 A52 1.94861 -0.00013 -0.00074 0.00191 0.00118 1.94979 A53 1.96032 -0.00073 0.00022 -0.00119 -0.00097 1.95935 A54 1.87776 0.00076 0.00612 -0.00996 -0.00383 1.87393 A55 1.90834 -0.00006 -0.00350 0.00683 0.00333 1.91167 A56 1.87852 0.00011 -0.00107 0.00163 0.00057 1.87909 A57 1.88727 0.00010 -0.00099 0.00055 -0.00043 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0.00065 0.00859 0.00924 1.09305 D109 1.03681 0.00465 -0.00090 0.01571 0.01486 1.05167 D110 -1.08007 0.00352 0.00182 0.00530 0.00716 -1.07291 D111 3.13223 0.00441 0.00038 0.01189 0.01231 -3.13864 D112 3.14159 -0.00126 -0.00712 0.01921 0.01202 -3.12957 D113 1.02470 -0.00239 -0.00440 0.00880 0.00433 1.02903 D114 -1.04618 -0.00149 -0.00584 0.01539 0.00948 -1.03670 D115 -1.11287 -0.00112 0.00196 -0.00250 -0.00051 -1.11337 D116 3.05344 -0.00225 0.00467 -0.01291 -0.00821 3.04523 D117 0.98255 -0.00136 0.00324 -0.00632 -0.00305 0.97950 D118 0.07217 -0.00030 -0.00514 0.00901 0.00386 0.07603 D119 -3.04198 0.00120 -0.00388 0.02013 0.01625 -3.02574 D120 3.11966 -0.00006 -0.00162 0.00421 0.00258 3.12225 D121 0.00551 0.00145 -0.00036 0.01532 0.01497 0.02048 D122 -0.07563 0.00057 0.00622 -0.01091 -0.00470 -0.08032 D123 3.02156 0.00245 0.00981 -0.00214 0.00762 3.02919 D124 -3.11710 -0.00027 0.00271 -0.00750 -0.00478 -3.12188 D125 -0.01991 0.00160 0.00630 0.00127 0.00754 -0.01236 D126 -1.64351 0.00607 0.01308 0.03699 0.04999 -1.59351 D127 1.59139 0.00829 0.03292 0.01664 0.04965 1.64104 D128 1.40295 0.00670 0.01641 0.03332 0.04964 1.45259 D129 -1.64534 0.00892 0.03626 0.01297 0.04930 -1.59604 D130 3.12613 0.00036 0.00208 -0.00099 0.00108 3.12722 D131 -0.02303 -0.00014 0.00096 -0.00177 -0.00081 -0.02384 D132 -0.04236 -0.00107 0.00083 -0.01183 -0.01099 -0.05335 D133 3.09166 -0.00157 -0.00029 -0.01261 -0.01289 3.07877 D134 -0.81403 -0.00081 0.00199 -0.01165 -0.00968 -0.82371 D135 -2.92938 -0.00089 0.00018 -0.00783 -0.00765 -2.93703 D136 1.26815 -0.00079 0.00100 -0.00957 -0.00857 1.25958 D137 2.35538 0.00070 0.00325 -0.00037 0.00288 2.35826 D138 0.24003 0.00062 0.00144 0.00346 0.00491 0.24494 D139 -1.84563 0.00073 0.00227 0.00171 0.00399 -1.84164 D140 3.13725 0.00006 0.00049 -0.00153 -0.00104 3.13621 D141 -0.02028 0.00032 0.00186 -0.00303 -0.00117 -0.02145 D142 -0.01201 -0.00045 -0.00062 -0.00234 -0.00297 -0.01498 D143 3.11364 -0.00019 0.00074 -0.00384 -0.00310 3.11055 D144 -3.10836 -0.00083 -0.00190 -0.00182 -0.00373 -3.11209 D145 0.01627 0.00001 -0.00069 0.00106 0.00036 0.01663 D146 0.01730 -0.00057 -0.00053 -0.00332 -0.00386 0.01344 D147 -3.14126 0.00027 0.00067 -0.00044 0.00024 -3.14103 D148 0.03089 -0.00045 -0.00324 0.00570 0.00247 0.03336 D149 -3.06848 -0.00214 -0.00668 -0.00232 -0.00904 -3.07752 D150 -3.12739 0.00038 -0.00207 0.00856 0.00651 -3.12088 D151 0.05643 -0.00131 -0.00551 0.00054 -0.00501 0.05142 D152 2.54202 -0.00133 0.00396 -0.01756 -0.01360 2.52842 D153 0.41370 -0.00046 0.00319 -0.01346 -0.01027 0.40343 D154 -1.66093 -0.00150 0.00524 -0.02088 -0.01563 -1.67656 D155 -0.64434 0.00053 0.00762 -0.00887 -0.00126 -0.64560 D156 -2.77266 0.00140 0.00685 -0.00477 0.00207 -2.77059 D157 1.43590 0.00037 0.00890 -0.01219 -0.00329 1.43261 D158 -0.08716 0.00025 -0.00417 0.01516 0.01098 -0.07618 D159 2.02434 0.00640 -0.00782 0.05107 0.04318 2.06753 D160 2.98358 -0.00016 -0.00737 0.02162 0.01424 2.99782 D161 -1.18810 0.00599 -0.01102 0.05753 0.04644 -1.14166 D162 0.08538 -0.00022 0.00399 -0.01473 -0.01072 0.07466 D163 3.06909 0.00039 -0.00576 0.00902 0.00336 3.07245 D164 -2.98319 0.00023 0.00757 -0.02159 -0.01403 -2.99723 D165 0.00052 0.00084 -0.00218 0.00216 0.00005 0.00056 D166 2.97128 -0.00014 0.00645 -0.01760 -0.01118 2.96010 D167 0.81484 -0.00007 0.00652 -0.01715 -0.01066 0.80418 D168 -1.21955 -0.00027 0.00729 -0.01925 -0.01200 -1.23155 D169 -0.25188 -0.00076 0.00208 -0.00955 -0.00744 -0.25932 D170 -2.40832 -0.00069 0.00215 -0.00910 -0.00691 -2.41524 D171 1.84047 -0.00090 0.00291 -0.01120 -0.00825 1.83222 D172 1.62957 -0.00030 0.00403 -0.01071 -0.00668 1.62289 D173 -1.45981 -0.00029 0.00345 -0.00803 -0.00458 -1.46439 D174 -1.26023 -0.00035 0.01555 -0.04155 -0.02600 -1.28623 D175 1.93357 -0.00034 0.01497 -0.03886 -0.02390 1.90968 D176 0.02904 0.00009 0.00124 -0.00258 -0.00134 0.02770 D177 -3.09297 0.00004 -0.00184 0.00432 0.00249 -3.09048 D178 3.11552 0.00011 0.00191 -0.00543 -0.00352 3.11199 D179 -0.00650 0.00006 -0.00117 0.00147 0.00030 -0.00619 D180 3.09906 -0.00008 0.00079 -0.00207 -0.00128 3.09778 D181 -0.03728 -0.00007 0.00236 -0.00529 -0.00293 -0.04021 D182 0.00960 -0.00002 0.00016 0.00074 0.00091 0.01051 D183 -3.12674 -0.00001 0.00173 -0.00248 -0.00074 -3.12748 D184 1.13533 0.00033 -0.00664 0.01744 0.01080 1.14613 D185 -0.95991 0.00044 -0.00566 0.01566 0.00999 -0.94992 D186 -3.05374 0.00004 -0.00382 0.01017 0.00635 -3.04739 D187 -2.02627 0.00038 -0.00348 0.01038 0.00690 -2.01937 D188 2.16168 0.00049 -0.00251 0.00859 0.00609 2.16777 D189 0.06785 0.00008 -0.00067 0.00311 0.00244 0.07030 D190 3.13651 0.00001 0.00099 -0.00181 -0.00083 3.13569 D191 0.00122 -0.00005 0.00117 -0.00212 -0.00095 0.00027 D192 0.01404 -0.00002 -0.00201 0.00492 0.00291 0.01695 D193 -3.12125 -0.00008 -0.00183 0.00461 0.00279 -3.11847 D194 3.14111 0.00001 -0.00049 0.00083 0.00034 3.14146 D195 0.00074 -0.00001 -0.00015 0.00052 0.00037 0.00110 D196 0.00592 -0.00005 -0.00032 0.00053 0.00021 0.00613 D197 -3.13446 -0.00007 0.00002 0.00022 0.00024 -3.13422 D198 3.14073 0.00010 -0.00171 0.00394 0.00223 -3.14022 D199 0.00250 0.00005 -0.00091 0.00181 0.00090 0.00340 D200 0.00035 0.00008 -0.00138 0.00364 0.00226 0.00261 D201 -3.13788 0.00003 -0.00057 0.00150 0.00093 -3.13695 D202 -0.00750 -0.00004 0.00089 -0.00240 -0.00151 -0.00901 D203 3.12890 -0.00004 -0.00066 0.00077 0.00012 3.12902 D204 3.13741 -0.00009 0.00169 -0.00451 -0.00282 3.13459 D205 -0.00937 -0.00009 0.00015 -0.00134 -0.00119 -0.01057 D206 -0.74870 -0.00027 0.00151 -0.00588 -0.00437 -0.75307 D207 -2.86160 -0.00012 0.00069 -0.00357 -0.00288 -2.86448 D208 1.33400 -0.00036 0.00150 -0.00646 -0.00495 1.32904 D209 2.39826 -0.00027 0.00311 -0.00917 -0.00606 2.39220 D210 0.28535 -0.00012 0.00228 -0.00685 -0.00457 0.28079 D211 -1.80223 -0.00036 0.00310 -0.00974 -0.00664 -1.80887 Item Value Threshold Converged? Maximum Force 0.012064 0.000450 NO RMS Force 0.002279 0.000300 NO Maximum Displacement 0.537004 0.001800 NO RMS Displacement 0.143417 0.001200 NO Predicted change in Energy=-5.140572D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:09:03 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.06D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.640422 -0.146773 -1.061328 2 13 0 1.916111 0.125681 0.845941 3 6 0 -1.049214 2.339695 0.222517 4 6 0 -2.105584 3.144698 0.617632 5 1 0 -2.963035 2.679216 1.080874 6 6 0 -2.121763 4.533355 0.409172 7 1 0 -2.971932 5.111972 0.754882 8 6 0 -1.072289 5.130385 -0.241113 9 1 0 -1.057287 6.200007 -0.421389 10 6 0 0.012997 4.351007 -0.718197 11 6 0 1.063091 4.997601 -1.417690 12 1 0 0.999873 6.070910 -1.562417 13 6 0 2.136827 4.280777 -1.880829 14 1 0 2.956582 4.770016 -2.396378 15 6 0 2.184728 2.892872 -1.670301 16 1 0 3.069229 2.355887 -1.990903 17 6 0 1.161620 2.201066 -1.032289 18 6 0 0.045091 2.924427 -0.501012 19 6 0 -2.127459 0.387286 1.213719 20 6 0 -2.301125 0.668930 2.727182 21 6 0 -2.195029 -0.642565 3.538082 22 1 0 -1.255807 -1.158825 3.347854 23 1 0 -3.025682 -1.315725 3.342848 24 1 0 -2.217217 -0.373691 4.598280 25 6 0 -3.692462 1.268557 3.042676 26 1 0 -3.734117 1.452801 4.120186 27 1 0 -4.491844 0.571916 2.788105 28 1 0 -3.882649 2.220071 2.544800 29 6 0 -1.189509 1.603867 3.230480 30 1 0 -1.187890 2.567699 2.724618 31 1 0 -0.207787 1.148749 3.101718 32 1 0 -1.337758 1.780559 4.299559 33 6 0 -3.915195 -1.317235 0.784240 34 6 0 -5.205478 -0.806170 0.522884 35 6 0 -6.308720 -1.617737 0.797660 36 1 0 -7.304677 -1.227003 0.612160 37 6 0 -6.143975 -2.910183 1.290086 38 1 0 -7.010201 -3.527878 1.503860 39 6 0 -4.862287 -3.410158 1.487608 40 1 0 -4.723392 -4.426247 1.845137 41 6 0 -3.724345 -2.637737 1.221681 42 6 0 -5.412873 0.559496 -0.086358 43 1 0 -4.814006 1.333294 0.393846 44 1 0 -6.463482 0.849262 -0.015685 45 1 0 -5.132509 0.563425 -1.143820 46 6 0 -2.362523 -3.265741 1.376821 47 1 0 -2.351614 -3.949793 2.229545 48 1 0 -1.568387 -2.536524 1.512016 49 1 0 -2.107853 -3.841060 0.482726 50 6 0 2.292130 0.122079 -1.484145 51 53 0 -2.543658 1.177388 -2.991158 52 53 0 -0.678496 -2.330099 -1.849508 53 53 0 1.081102 -1.961817 1.956730 54 53 0 2.688120 1.872525 2.459491 55 7 0 -1.110611 0.935606 0.446961 56 7 0 -2.808693 -0.464687 0.466575 57 7 0 1.267215 0.790063 -0.841805 58 7 0 3.096520 -0.444602 -0.618242 59 6 0 2.385861 0.003520 -2.969067 60 1 0 3.353513 -0.398072 -3.270141 61 1 0 2.202253 0.965136 -3.446508 62 1 0 1.591188 -0.673027 -3.294498 63 6 0 4.221517 -1.285352 -0.886538 64 6 0 4.067004 -2.612759 -1.325070 65 6 0 2.713266 -3.224039 -1.574092 66 6 0 5.223925 -3.379922 -1.502274 67 1 0 5.117940 -4.407922 -1.835122 68 6 0 6.488144 -2.854123 -1.254636 69 1 0 7.371144 -3.468209 -1.398987 70 6 0 6.615219 -1.537779 -0.819612 71 1 0 7.598155 -1.119188 -0.625250 72 6 0 5.489735 -0.733693 -0.622831 73 6 0 5.643912 0.685872 -0.135469 74 1 0 4.994053 1.381437 -0.672012 75 1 0 6.677231 1.018492 -0.256076 76 1 0 5.385326 0.776389 0.923829 77 1 0 2.190242 -2.750127 -2.406703 78 1 0 2.063889 -3.136087 -0.700842 79 1 0 2.817507 -4.283900 -1.814418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0563562 0.0396337 0.0368344 Leave Link 202 at Sun Oct 29 05:09:03 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5580.6559243983 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2728940111 Hartrees. Nuclear repulsion after empirical dispersion term = 5580.3830303872 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:09:03 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29024 LenP2D= 85424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.23D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 780 780 780 780 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:09:06 2023, MaxMem= 1073741824 cpu: 24.8 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:09:06 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.005477 0.013167 -0.004973 Ang= -1.73 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.96787541323 Leave Link 401 at Sun Oct 29 05:09:15 2023, MaxMem= 1073741824 cpu: 66.7 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.22322336160 DIIS: error= 5.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.22322336160 IErMin= 1 ErrMin= 5.38D-03 ErrMax= 5.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 2.45D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.519 Goal= None Shift= 0.000 GapD= 0.519 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.87D-04 MaxDP=1.71D-02 OVMax= 2.85D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.87D-04 CP: 9.99D-01 E= -2029.27045337792 Delta-E= -0.047230016315 Rises=F Damp=F DIIS: error= 7.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27045337792 IErMin= 2 ErrMin= 7.07D-04 ErrMax= 7.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 2.45D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 Coeff-Com: -0.567D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.93D-05 MaxDP=4.88D-03 DE=-4.72D-02 OVMax= 1.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.81D-05 CP: 9.99D-01 1.04D+00 E= -2029.27032746395 Delta-E= 0.000125913966 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27045337792 IErMin= 3 ErrMin= 5.89D-04 ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-04 BMatP= 4.27D-04 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: -0.480D-01 0.677D+00 0.371D+00 Coeff-En: 0.000D+00 0.550D+00 0.450D+00 Coeff: -0.140D-01 0.587D+00 0.427D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.65D-05 MaxDP=5.20D-03 DE= 1.26D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.72D-05 CP: 9.99D-01 1.06D+00 3.84D-01 E= -2029.27102390926 Delta-E= -0.000696445305 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27102390926 IErMin= 4 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: -0.221D-01 0.264D+00 0.324D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: -0.220D-01 0.264D+00 0.324D+00 0.435D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.80D-03 DE=-6.96D-04 OVMax= 5.62D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 1.06D+00 5.24D-01 5.23D-01 E= -2029.27125559084 Delta-E= -0.000231681585 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27125559084 IErMin= 5 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 2.44D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.413D-01 0.126D+00 0.252D+00 0.586D+00 Coeff: -0.483D-02 0.413D-01 0.126D+00 0.252D+00 0.586D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=4.84D-04 DE=-2.32D-04 OVMax= 1.53D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27137689246 Delta-E= -0.000121301616 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27137689246 IErMin= 1 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=4.84D-04 DE=-1.21D-04 OVMax= 1.51D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2029.27139753461 Delta-E= -0.000020642154 Rises=F Damp=F DIIS: error= 8.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27139753461 IErMin= 2 ErrMin= 8.58D-05 ErrMax= 8.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 2.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D+00 0.781D+00 Coeff: 0.219D+00 0.781D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=6.96D-04 DE=-2.06D-05 OVMax= 2.68D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.31D-06 CP: 1.00D+00 1.01D+00 E= -2029.27138887973 Delta-E= 0.000008654883 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27139753461 IErMin= 2 ErrMin= 8.58D-05 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 5.95D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.549D-02 0.599D+00 0.395D+00 Coeff-En: 0.000D+00 0.649D+00 0.351D+00 Coeff: 0.257D-02 0.626D+00 0.372D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=4.07D-04 DE= 8.65D-06 OVMax= 1.65D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.01D+00 4.29D-01 E= -2029.27140385197 Delta-E= -0.000014972238 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27140385197 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 5.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.402D+00 0.247D+00 0.355D+00 Coeff: -0.329D-02 0.402D+00 0.247D+00 0.355D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.90D-07 MaxDP=1.10D-04 DE=-1.50D-05 OVMax= 1.25D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.01D+00 4.02D-01 4.19D-01 E= -2029.27140429711 Delta-E= -0.000000445142 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27140429711 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.196D+00 0.119D+00 0.198D+00 0.488D+00 Coeff: -0.206D-02 0.196D+00 0.119D+00 0.198D+00 0.488D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=8.67D-06 DE=-4.45D-07 OVMax= 1.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 4.02D-01 4.31D-01 6.71D-01 E= -2029.27140430464 Delta-E= -0.000000007536 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27140430464 IErMin= 6 ErrMin= 5.68D-07 ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.101D+00 0.614D-01 0.103D+00 0.302D+00 0.434D+00 Coeff: -0.111D-02 0.101D+00 0.614D-01 0.103D+00 0.302D+00 0.434D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=3.37D-06 DE=-7.54D-09 OVMax= 5.44D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 1.00D+00 1.01D+00 4.01D-01 4.32D-01 6.75D-01 CP: 8.61D-01 E= -2029.27140430532 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27140430532 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.135D-01 0.832D-02 0.140D-01 0.613D-01 0.227D+00 Coeff-Com: 0.676D+00 Coeff: -0.169D-03 0.135D-01 0.832D-02 0.140D-01 0.613D-01 0.227D+00 Coeff: 0.676D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.07D-06 DE=-6.78D-10 OVMax= 2.31D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.01D+00 4.02D-01 4.30D-01 6.84D-01 CP: 9.00D-01 8.08D-01 E= -2029.27140430542 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27140430542 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.387D-02-0.229D-02-0.398D-02 0.136D-02 0.893D-01 Coeff-Com: 0.438D+00 0.482D+00 Coeff: 0.298D-04-0.387D-02-0.229D-02-0.398D-02 0.136D-02 0.893D-01 Coeff: 0.438D+00 0.482D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=6.55D-09 MaxDP=4.08D-07 DE=-9.55D-11 OVMax= 1.02D-06 SCF Done: E(RB3LYP) = -2029.27140431 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0225 KE= 1.984692457095D+03 PE=-1.587706549418D+04 EE= 6.282718602391D+03 Leave Link 502 at Sun Oct 29 05:13:06 2023, MaxMem= 1073741824 cpu: 1848.5 elap: 231.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29024 LenP2D= 85424. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:13:09 2023, MaxMem= 1073741824 cpu: 17.1 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:13:09 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:14:38 2023, MaxMem= 1073741824 cpu: 714.3 elap: 89.4 (Enter /opt/g16/l716.exe) Dipole = 7.76977263D-02 3.22597977D-01 1.24745659D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000713080 -0.001491254 -0.001179534 2 13 -0.000164801 -0.001489488 0.000981184 3 6 -0.002872133 0.001008591 -0.001866751 4 6 0.002624332 0.000042339 0.002554925 5 1 -0.000728956 0.001108827 0.001875893 6 6 -0.001581605 -0.000277279 0.000467638 7 1 0.000067014 0.000485318 0.000157611 8 6 -0.000124708 -0.000531112 0.000119767 9 1 0.000185819 0.000359609 -0.000098638 10 6 0.000540652 -0.000533300 -0.000421597 11 6 -0.000589905 -0.000269467 0.000061889 12 1 -0.000206103 0.000336062 0.000285245 13 6 0.001969645 0.000590786 -0.000820479 14 1 -0.000131134 0.000274397 -0.000099072 15 6 -0.001046102 -0.002269287 -0.001068204 16 1 -0.000295416 0.000178485 -0.000278043 17 6 0.001751786 0.000467407 0.004049966 18 6 0.001056164 0.001250660 -0.000450965 19 6 0.001276280 -0.000204229 -0.008742086 20 6 0.002423780 0.002272588 0.003381497 21 6 -0.000830202 -0.000149495 0.000193692 22 1 0.000425657 -0.000148911 -0.000132240 23 1 0.001442862 -0.001532515 0.000972884 24 1 0.000396574 -0.000396964 0.000027667 25 6 -0.000169493 -0.001311410 -0.000767930 26 1 0.000838685 -0.000174841 -0.000022850 27 1 0.000961044 -0.000223555 0.000718399 28 1 0.000137911 -0.000270114 -0.000824266 29 6 0.000689958 0.000137603 -0.001235654 30 1 -0.000721605 -0.000390681 -0.002120923 31 1 0.000265028 0.000210108 -0.000496411 32 1 -0.000129596 -0.000448829 -0.000037825 33 6 -0.000068702 0.003877869 -0.001225726 34 6 -0.000040578 0.000534755 -0.000339013 35 6 0.000037529 0.000340724 -0.000013750 36 1 0.000179047 -0.000038797 -0.000063840 37 6 -0.000745750 0.000080580 0.000106625 38 1 0.000235763 -0.000147870 -0.000098923 39 6 0.000294510 -0.000854236 0.000272670 40 1 0.000218960 -0.000208666 -0.000148495 41 6 -0.000800153 -0.001191816 -0.000605160 42 6 0.000153843 -0.001424195 -0.000929659 43 1 -0.000615385 0.000734963 -0.000981280 44 1 0.000166922 0.000348487 0.000156967 45 1 -0.000387015 -0.000103512 0.000592275 46 6 0.002678068 0.001059430 -0.000423067 47 1 -0.000483388 0.000066229 -0.000601886 48 1 0.002319570 -0.000601926 0.000226222 49 1 0.000234030 -0.000627782 0.000133964 50 6 -0.001168376 0.001382670 0.007326480 51 53 -0.000244039 0.001673685 -0.000143313 52 53 0.004648004 0.000781476 0.001940572 53 53 -0.005997807 -0.000124766 -0.001149493 54 53 -0.001836395 0.001712509 0.001086776 55 7 0.002192397 0.002440089 0.006763878 56 7 -0.001019928 -0.004555477 0.001906112 57 7 -0.004062626 0.004181036 -0.005658511 58 7 0.002515985 -0.005792605 -0.005636583 59 6 -0.000631091 0.000668793 -0.000025755 60 1 -0.000362739 0.000033412 0.000287857 61 1 0.000452766 -0.000143308 0.000398931 62 1 0.000481841 -0.001720840 0.000394586 63 6 0.000282435 0.001478537 0.000478436 64 6 0.000756747 -0.000584999 -0.000495643 65 6 -0.003734299 -0.000006063 -0.000357041 66 6 -0.000146817 -0.000186876 0.000458064 67 1 -0.000151743 -0.000149352 0.000082061 68 6 0.000459168 0.000296192 0.000019545 69 1 -0.000234130 -0.000186348 -0.000016266 70 6 -0.000458440 0.000282894 0.000114702 71 1 -0.000188065 -0.000033955 0.000094608 72 6 -0.000140497 0.000682643 0.000258937 73 6 -0.000279394 -0.000972938 0.000620671 74 1 -0.000075885 0.000284502 0.000462400 75 1 -0.000163208 0.000305658 -0.000223308 76 1 0.000505671 -0.000043411 -0.000707462 77 1 -0.001057738 0.000147741 0.000431710 78 1 -0.000702504 0.000211234 0.000104439 79 1 0.000235081 -0.000516418 -0.000060102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742086 RMS 0.001617982 Leave Link 716 at Sun Oct 29 05:14:38 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041072454 RMS 0.005898319 Search for a local minimum. Step number 7 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58983D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.61D-04 DEPred=-5.14D-03 R= 3.14D-02 Trust test= 3.14D-02 RLast= 2.37D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00300 0.00351 0.00352 0.00865 Eigenvalues --- 0.00878 0.00902 0.00930 0.01026 0.01171 Eigenvalues --- 0.01251 0.01321 0.01351 0.01477 0.01497 Eigenvalues --- 0.01512 0.01515 0.01537 0.01554 0.01564 Eigenvalues --- 0.01586 0.01637 0.01658 0.01686 0.01708 Eigenvalues --- 0.01741 0.01744 0.01807 0.01834 0.01914 Eigenvalues --- 0.01920 0.01948 0.02011 0.02028 0.02030 Eigenvalues --- 0.02039 0.02083 0.02089 0.02094 0.02095 Eigenvalues --- 0.02104 0.02105 0.02124 0.02127 0.02146 Eigenvalues --- 0.02148 0.02154 0.02166 0.02273 0.02283 Eigenvalues --- 0.03186 0.03688 0.04342 0.04677 0.05122 Eigenvalues --- 0.05258 0.05314 0.05362 0.05673 0.05745 Eigenvalues --- 0.05797 0.05874 0.06193 0.06313 0.06781 Eigenvalues --- 0.07088 0.07102 0.07133 0.07153 0.07156 Eigenvalues --- 0.07303 0.07337 0.07345 0.07405 0.07444 Eigenvalues --- 0.07951 0.08269 0.08560 0.08778 0.08932 Eigenvalues --- 0.09267 0.11465 0.12034 0.14429 0.14682 Eigenvalues --- 0.14802 0.15021 0.15483 0.15810 0.15938 Eigenvalues --- 0.15986 0.15994 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16055 0.16672 0.17483 Eigenvalues --- 0.18000 0.18905 0.19328 0.20032 0.21982 Eigenvalues --- 0.22053 0.22085 0.22205 0.22672 0.23263 Eigenvalues --- 0.23427 0.23487 0.23752 0.24008 0.24133 Eigenvalues --- 0.24583 0.24699 0.24841 0.24867 0.24894 Eigenvalues --- 0.24915 0.24929 0.24953 0.24979 0.24988 Eigenvalues --- 0.24998 0.25538 0.28392 0.28778 0.28905 Eigenvalues --- 0.29262 0.29534 0.32017 0.32636 0.32861 Eigenvalues --- 0.32929 0.33007 0.33098 0.33224 0.33282 Eigenvalues --- 0.33377 0.33416 0.33554 0.33582 0.33709 Eigenvalues --- 0.33720 0.33762 0.33828 0.33850 0.33923 Eigenvalues --- 0.33956 0.33980 0.33982 0.34000 0.34006 Eigenvalues --- 0.34026 0.34046 0.34064 0.34167 0.34255 Eigenvalues --- 0.34409 0.34715 0.34817 0.34819 0.34822 Eigenvalues --- 0.34836 0.34939 0.34965 0.34969 0.34981 Eigenvalues --- 0.35048 0.35080 0.35342 0.35520 0.36186 Eigenvalues --- 0.37206 0.37607 0.39651 0.39915 0.40294 Eigenvalues --- 0.40397 0.40453 0.40771 0.41081 0.41111 Eigenvalues --- 0.41160 0.41455 0.42371 0.42534 0.42840 Eigenvalues --- 0.43751 0.43899 0.45150 0.45197 0.45289 Eigenvalues --- 0.45291 0.45874 0.46196 0.46220 0.46331 Eigenvalues --- 0.49613 0.49984 0.52863 0.54096 0.64124 Eigenvalues --- 2.47026 RFO step: Lambda=-1.03685234D-02 EMin= 2.52842352D-03 Quartic linear search produced a step of -0.46026. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.09049521 RMS(Int)= 0.00101828 Iteration 2 RMS(Cart)= 0.00274919 RMS(Int)= 0.00003876 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00003876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003876 ITry= 1 IFail=0 DXMaxC= 4.64D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74072 0.00074 0.00275 -0.00628 -0.00353 4.73719 R2 4.74823 -0.00173 0.00398 -0.01255 -0.00857 4.73966 R3 3.64829 0.00142 0.00341 -0.00326 0.00017 3.64846 R4 3.68396 0.00192 0.00201 -0.00297 -0.00095 3.68300 R5 4.73893 -0.00139 0.00448 -0.01318 -0.00870 4.73024 R6 4.72470 0.00100 0.00267 -0.00611 -0.00343 4.72126 R7 3.64034 0.00245 0.00100 0.00181 0.00280 3.64314 R8 3.71388 0.00064 0.00195 -0.00351 -0.00157 3.71232 R9 2.61852 0.00235 -0.00272 0.00345 0.00074 2.61927 R10 2.71418 0.01953 0.00089 0.00065 0.00158 2.71576 R11 2.68953 0.00301 0.00362 -0.00425 -0.00064 2.68890 R12 2.04098 -0.00186 -0.00674 0.00644 -0.00029 2.04069 R13 2.65376 -0.00640 -0.00070 -0.00086 -0.00157 2.65219 R14 2.05025 0.00025 -0.00054 0.00033 -0.00021 2.05003 R15 2.59155 -0.00995 -0.00304 0.00237 -0.00071 2.59084 R16 2.05000 0.00034 -0.00057 0.00050 -0.00007 2.04992 R17 2.68107 -0.00331 -0.00289 0.00203 -0.00088 2.68020 R18 2.67920 -0.00233 -0.00215 0.00099 -0.00117 2.67803 R19 2.72758 0.01258 0.00190 0.00093 0.00287 2.73045 R20 2.05010 0.00035 -0.00063 0.00055 -0.00008 2.05002 R21 2.59192 -0.00989 -0.00270 0.00184 -0.00089 2.59103 R22 2.05028 0.00018 -0.00057 0.00034 -0.00022 2.05006 R23 2.65431 -0.00593 -0.00072 -0.00064 -0.00138 2.65293 R24 2.04709 0.00006 -0.00123 0.00071 -0.00052 2.04657 R25 2.62693 0.00083 -0.00076 0.00189 0.00113 2.62806 R26 2.70709 0.02117 0.00013 0.00245 0.00261 2.70970 R27 2.69799 0.00152 0.00033 0.00155 0.00188 2.69987 R28 2.92758 0.00056 -0.00116 0.00233 0.00117 2.92875 R29 2.62022 0.01290 0.00714 -0.00982 -0.00269 2.61753 R30 2.49856 0.00066 -0.00471 0.00470 -0.00003 2.49853 R31 2.92073 0.00132 -0.00191 0.00357 0.00165 2.92239 R32 2.92444 0.00104 0.00220 -0.00156 0.00064 2.92508 R33 2.90496 0.00097 -0.00212 0.00319 0.00107 2.90603 R34 2.05698 -0.00032 -0.00189 0.00128 -0.00061 2.05637 R35 2.05385 0.00223 -0.00012 -0.00007 -0.00019 2.05366 R36 2.06733 -0.00011 -0.00023 -0.00001 -0.00024 2.06710 R37 2.06725 0.00002 -0.00029 0.00011 -0.00018 2.06707 R38 2.06069 0.00103 0.00007 -0.00036 -0.00029 2.06040 R39 2.06096 -0.00056 -0.00478 0.00471 -0.00007 2.06089 R40 2.05700 -0.00126 0.00025 -0.00106 -0.00081 2.05619 R41 2.05927 -0.00040 -0.00101 0.00032 -0.00068 2.05859 R42 2.06675 -0.00003 -0.00029 0.00016 -0.00013 2.06662 R43 2.66868 -0.00039 -0.00067 0.00044 -0.00024 2.66844 R44 2.65337 0.00243 0.00120 -0.00145 -0.00025 2.65312 R45 2.70706 0.00230 0.00164 -0.00118 0.00046 2.70752 R46 2.63973 -0.00018 -0.00121 0.00112 -0.00009 2.63964 R47 2.85294 -0.00092 0.00047 0.00040 0.00088 2.85382 R48 2.05191 0.00014 -0.00076 0.00069 -0.00007 2.05184 R49 2.63211 -0.00035 -0.00165 0.00150 -0.00015 2.63196 R50 2.05067 0.00029 -0.00048 0.00026 -0.00022 2.05045 R51 2.62646 -0.00067 -0.00156 0.00131 -0.00025 2.62621 R52 2.05238 0.00021 -0.00081 0.00078 -0.00003 2.05235 R53 2.64714 0.00079 -0.00089 0.00074 -0.00015 2.64700 R54 2.84905 -0.00420 -0.00033 0.00117 0.00084 2.84989 R55 2.05972 0.00130 0.00000 -0.00037 -0.00037 2.05935 R56 2.06382 0.00024 -0.00062 0.00039 -0.00023 2.06359 R57 2.06737 0.00066 -0.00163 0.00090 -0.00072 2.06664 R58 2.06593 0.00042 -0.00028 0.00018 -0.00010 2.06583 R59 2.05336 -0.00213 -0.00373 0.00275 -0.00098 2.05238 R60 2.06599 0.00037 -0.00164 0.00101 -0.00064 2.06536 R61 2.61114 0.00602 -0.00044 -0.00267 -0.00311 2.60803 R62 2.47688 0.00583 -0.00680 0.00613 -0.00066 2.47622 R63 2.82059 0.00110 -0.00598 0.00925 0.00327 2.82386 R64 2.70202 0.00369 0.00004 0.00043 0.00046 2.70248 R65 2.05995 0.00040 -0.00052 -0.00001 -0.00052 2.05943 R66 2.05830 0.00011 -0.00165 0.00060 -0.00105 2.05725 R67 2.06588 0.00152 -0.00231 0.00146 -0.00085 2.06504 R68 2.65787 0.00135 -0.00036 -0.00014 -0.00050 2.65736 R69 2.66059 0.00129 -0.00073 0.00059 -0.00014 2.66045 R70 2.84608 -0.00466 0.00055 -0.00000 0.00054 2.84662 R71 2.64454 0.00069 -0.00108 0.00094 -0.00013 2.64441 R72 2.06265 -0.00013 0.00001 -0.00022 -0.00021 2.06244 R73 2.06317 -0.00049 -0.00291 0.00214 -0.00077 2.06240 R74 2.06312 0.00046 -0.00066 0.00042 -0.00024 2.06288 R75 2.05173 0.00015 -0.00085 0.00080 -0.00005 2.05168 R76 2.62940 -0.00064 -0.00125 0.00107 -0.00018 2.62921 R77 2.05070 0.00029 -0.00049 0.00027 -0.00022 2.05048 R78 2.63083 -0.00092 -0.00133 0.00112 -0.00021 2.63062 R79 2.05204 0.00014 -0.00078 0.00072 -0.00006 2.05197 R80 2.64021 -0.00004 -0.00111 0.00100 -0.00011 2.64010 R81 2.85121 -0.00045 0.00046 0.00062 0.00108 2.85229 R82 2.06491 0.00035 -0.00036 -0.00003 -0.00038 2.06453 R83 2.06398 0.00022 -0.00062 0.00038 -0.00025 2.06374 R84 2.06765 0.00080 -0.00159 0.00100 -0.00059 2.06706 A1 1.93390 -0.00198 -0.00257 0.00223 -0.00034 1.93356 A2 1.98654 -0.00488 0.00370 -0.00991 -0.00625 1.98029 A3 2.06374 -0.00322 -0.00159 0.00442 0.00281 2.06655 A4 2.24871 0.00803 -0.00168 0.00800 0.00635 2.25506 A5 1.91089 0.00161 0.00252 -0.00426 -0.00172 1.90916 A6 1.20636 0.00107 0.00058 0.00002 0.00061 1.20697 A7 1.98073 -0.00018 -0.00445 0.00565 0.00119 1.98192 A8 2.16881 0.00899 0.00073 0.00860 0.00933 2.17815 A9 1.86340 0.00032 0.00403 -0.00978 -0.00571 1.85769 A10 2.01359 -0.00503 0.00450 -0.01119 -0.00670 2.00689 A11 2.09219 -0.00678 -0.00153 0.00132 -0.00025 2.09194 A12 1.21287 0.00151 -0.00261 0.00357 0.00097 1.21384 A13 2.08056 -0.00192 -0.00426 0.00383 -0.00046 2.08010 A14 2.08895 -0.03419 0.00151 -0.00878 -0.00747 2.08149 A15 2.11057 0.03542 0.00295 0.00238 0.00510 2.11568 A16 2.06822 -0.00377 -0.00106 -0.00187 -0.00296 2.06526 A17 2.14234 0.00854 0.00456 -0.00239 0.00222 2.14456 A18 2.07225 -0.00483 -0.00353 0.00414 0.00058 2.07283 A19 2.08185 0.00137 0.00017 0.00094 0.00111 2.08296 A20 2.08526 -0.00187 -0.00010 -0.00157 -0.00166 2.08360 A21 2.11599 0.00046 -0.00012 0.00058 0.00045 2.11644 A22 2.11605 -0.00112 0.00125 -0.00155 -0.00030 2.11575 A23 2.10098 0.00170 -0.00206 0.00265 0.00059 2.10157 A24 2.06597 -0.00059 0.00084 -0.00127 -0.00044 2.06553 A25 2.07367 -0.01826 -0.00503 0.00212 -0.00297 2.07070 A26 2.10523 0.00925 0.00226 -0.00070 0.00159 2.10683 A27 2.10427 0.00901 0.00277 -0.00144 0.00135 2.10562 A28 2.06447 -0.00065 0.00042 -0.00059 -0.00018 2.06429 A29 2.10374 0.00199 -0.00122 0.00147 0.00027 2.10401 A30 2.11487 -0.00132 0.00082 -0.00088 -0.00007 2.11481 A31 2.11329 0.00064 0.00020 -0.00006 0.00014 2.11343 A32 2.08576 -0.00171 -0.00050 -0.00060 -0.00109 2.08467 A33 2.08406 0.00105 0.00025 0.00065 0.00090 2.08496 A34 2.06383 -0.00436 -0.00240 0.00107 -0.00136 2.06247 A35 2.13583 0.00802 0.00282 0.00025 0.00311 2.13893 A36 2.08298 -0.00376 -0.00051 -0.00152 -0.00207 2.08091 A37 2.08582 -0.00076 -0.00160 -0.00072 -0.00229 2.08354 A38 2.09282 -0.04072 -0.00399 -0.00125 -0.00535 2.08748 A39 2.10274 0.04107 0.00557 0.00086 0.00632 2.10906 A40 2.05018 -0.01558 0.00002 -0.00300 -0.00292 2.04727 A41 2.18350 0.03189 0.00190 0.00247 0.00424 2.18775 A42 2.04947 -0.01633 -0.00193 0.00045 -0.00146 2.04801 A43 2.15382 0.02312 0.00523 -0.00359 0.00176 2.15558 A44 2.22867 -0.01883 -0.00563 -0.00030 -0.00575 2.22292 A45 1.89672 -0.00402 0.00182 0.00055 0.00244 1.89916 A46 1.92900 -0.00358 0.00032 -0.00143 -0.00113 1.92786 A47 1.95022 -0.00077 -0.00277 0.00869 0.00592 1.95615 A48 1.92768 0.00495 -0.00786 0.01432 0.00645 1.93413 A49 1.85828 0.00053 -0.00072 -0.00391 -0.00459 1.85369 A50 1.86990 -0.00057 0.00905 -0.01497 -0.00592 1.86397 A51 1.92594 -0.00078 0.00273 -0.00448 -0.00173 1.92421 A52 1.94979 0.00038 -0.00054 0.00155 0.00100 1.95080 A53 1.95935 -0.00041 0.00044 -0.00111 -0.00067 1.95868 A54 1.87393 0.00060 0.00176 -0.00478 -0.00302 1.87091 A55 1.91167 -0.00029 -0.00153 0.00325 0.00172 1.91339 A56 1.87909 -0.00017 -0.00026 0.00090 0.00064 1.87972 A57 1.88684 -0.00009 0.00020 0.00005 0.00025 1.88709 A58 1.87580 0.00092 0.00212 -0.00476 -0.00263 1.87317 A59 1.94329 0.00006 -0.00078 0.00076 -0.00002 1.94327 A60 1.98424 0.00045 0.00320 -0.00262 0.00058 1.98482 A61 1.88560 -0.00045 0.00023 -0.00006 0.00017 1.88577 A62 1.87137 -0.00062 -0.00198 0.00231 0.00034 1.87171 A63 1.89965 -0.00042 -0.00288 0.00438 0.00150 1.90115 A64 1.96866 0.00254 -0.00151 0.00291 0.00140 1.97006 A65 1.93774 0.00003 0.00044 -0.00077 -0.00033 1.93741 A66 1.89682 -0.00091 0.00120 -0.00446 -0.00326 1.89356 A67 1.88973 -0.00071 -0.00216 0.00473 0.00258 1.89231 A68 1.88749 -0.00087 0.00104 -0.00118 -0.00014 1.88735 A69 1.88083 -0.00022 0.00111 -0.00144 -0.00032 1.88051 A70 2.12021 -0.00227 -0.00094 0.00067 -0.00028 2.11993 A71 2.03680 -0.00757 -0.00533 0.00553 0.00021 2.03701 A72 2.12211 0.00991 0.00629 -0.00621 0.00008 2.12219 A73 2.06570 0.00178 0.00056 -0.00066 -0.00010 2.06560 A74 2.12652 -0.00231 -0.00084 0.00118 0.00035 2.12687 A75 2.09028 0.00054 0.00045 -0.00084 -0.00038 2.08990 A76 2.07345 0.00019 0.00009 -0.00085 -0.00076 2.07269 A77 2.11207 -0.00014 0.00039 0.00002 0.00040 2.11247 A78 2.09763 -0.00005 -0.00047 0.00084 0.00036 2.09799 A79 2.09834 0.00001 0.00001 0.00039 0.00040 2.09874 A80 2.08646 -0.00004 -0.00029 -0.00028 -0.00057 2.08590 A81 2.09827 0.00003 0.00028 -0.00011 0.00017 2.09844 A82 2.09586 -0.00029 -0.00064 0.00088 0.00025 2.09611 A83 2.12208 0.00008 0.00082 -0.00055 0.00027 2.12235 A84 2.06517 0.00022 -0.00021 -0.00030 -0.00051 2.06467 A85 2.05704 0.00063 -0.00040 0.00044 0.00004 2.05707 A86 2.14907 0.00173 0.00264 -0.00233 0.00032 2.14939 A87 2.07664 -0.00236 -0.00241 0.00213 -0.00027 2.07637 A88 1.97026 -0.00052 0.00063 -0.00135 -0.00073 1.96953 A89 1.92415 0.00063 0.00136 -0.00344 -0.00208 1.92207 A90 1.93704 -0.00024 0.00115 -0.00082 0.00033 1.93737 A91 1.88776 -0.00012 -0.00037 0.00081 0.00044 1.88820 A92 1.85719 0.00028 -0.00136 0.00208 0.00072 1.85791 A93 1.88402 -0.00002 -0.00164 0.00316 0.00152 1.88554 A94 1.92827 0.00072 0.00223 -0.00421 -0.00198 1.92629 A95 1.97514 -0.00176 0.00090 -0.00263 -0.00173 1.97341 A96 1.92352 0.00021 0.00121 -0.00127 -0.00006 1.92345 A97 1.89186 0.00017 -0.00058 0.00153 0.00095 1.89281 A98 1.88210 -0.00010 -0.00100 0.00164 0.00064 1.88273 A99 1.85945 0.00082 -0.00307 0.00551 0.00245 1.86190 A100 1.93597 -0.00241 -0.00022 0.00486 0.00466 1.94063 A101 2.15012 0.00227 0.00029 -0.00075 -0.00048 2.14965 A102 2.19489 0.00032 -0.00017 -0.00383 -0.00401 2.19088 A103 2.02833 -0.01145 -0.01459 0.01420 -0.00042 2.02792 A104 1.57986 -0.00020 -0.00313 0.00199 -0.00123 1.57863 A105 2.10479 -0.00148 0.00765 -0.01333 -0.00553 2.09926 A106 1.59984 0.00311 0.00066 -0.00219 -0.00159 1.59825 A107 2.39462 0.00503 -0.00212 0.00833 0.00621 2.40083 A108 2.28651 -0.00784 0.00145 -0.00524 -0.00381 2.28270 A109 2.07448 -0.00988 -0.01363 0.01157 -0.00210 2.07238 A110 1.56150 0.00000 0.00048 -0.00352 -0.00305 1.55845 A111 2.06078 -0.00411 0.00298 -0.00579 -0.00274 2.05804 A112 1.56892 0.00083 0.00181 -0.00391 -0.00211 1.56681 A113 2.47025 -0.00072 -0.00533 0.01347 0.00812 2.47837 A114 2.23080 0.00067 0.00241 -0.00615 -0.00378 2.22701 A115 1.93883 0.00007 0.00140 -0.00365 -0.00225 1.93658 A116 1.93411 0.00067 0.00027 -0.00090 -0.00063 1.93348 A117 1.87513 -0.00023 0.00105 -0.00306 -0.00201 1.87312 A118 1.93245 -0.00018 -0.00074 0.00276 0.00203 1.93448 A119 1.91247 -0.00039 -0.00090 0.00181 0.00090 1.91337 A120 1.86852 0.00004 -0.00114 0.00316 0.00201 1.87053 A121 2.12588 0.01100 0.00101 -0.00085 0.00017 2.12604 A122 2.02995 -0.00810 -0.00082 0.00064 -0.00018 2.02977 A123 2.12604 -0.00290 -0.00015 0.00017 0.00002 2.12606 A124 2.13336 0.00231 0.00012 0.00021 0.00033 2.13369 A125 2.05560 0.00073 -0.00012 -0.00005 -0.00018 2.05543 A126 2.09399 -0.00304 0.00003 -0.00024 -0.00021 2.09378 A127 1.96125 -0.00134 0.00088 -0.00184 -0.00096 1.96029 A128 1.94946 -0.00057 0.00038 -0.00031 0.00006 1.94952 A129 1.92260 0.00070 0.00159 -0.00365 -0.00206 1.92054 A130 1.86517 0.00100 -0.00098 0.00194 0.00096 1.86613 A131 1.87479 0.00021 0.00029 -0.00044 -0.00014 1.87465 A132 1.88711 0.00007 -0.00238 0.00472 0.00234 1.88945 A133 2.06823 -0.00017 -0.00006 -0.00061 -0.00067 2.06756 A134 2.11934 0.00067 0.00029 0.00017 0.00046 2.11980 A135 2.09561 -0.00051 -0.00023 0.00045 0.00021 2.09582 A136 2.09646 0.00014 0.00028 -0.00013 0.00015 2.09662 A137 2.08961 -0.00027 -0.00030 -0.00020 -0.00050 2.08911 A138 2.09711 0.00013 0.00002 0.00032 0.00035 2.09746 A139 2.09791 0.00002 -0.00046 0.00083 0.00038 2.09828 A140 2.11140 -0.00031 0.00058 -0.00037 0.00021 2.11161 A141 2.07387 0.00030 -0.00013 -0.00045 -0.00058 2.07329 A142 2.06434 0.00208 -0.00030 0.00029 -0.00001 2.06432 A143 2.11905 -0.00132 0.00056 -0.00038 0.00018 2.11923 A144 2.09979 -0.00076 -0.00026 0.00010 -0.00016 2.09963 A145 1.96008 -0.00013 0.00147 -0.00216 -0.00069 1.95939 A146 1.92574 0.00052 0.00104 -0.00292 -0.00189 1.92385 A147 1.94594 -0.00024 0.00066 -0.00035 0.00031 1.94625 A148 1.89081 -0.00025 -0.00082 0.00175 0.00093 1.89174 A149 1.85685 0.00012 -0.00093 0.00115 0.00021 1.85706 A150 1.88105 -0.00003 -0.00165 0.00296 0.00131 1.88236 D1 -0.19659 0.00439 -0.00308 0.00930 0.00628 -0.19031 D2 1.98293 -0.00152 -0.00099 -0.00006 -0.00108 1.98185 D3 2.39776 0.00572 -0.00482 0.00975 0.00498 2.40275 D4 -1.70591 -0.00018 -0.00273 0.00040 -0.00237 -1.70828 D5 -2.16284 0.00653 -0.00066 0.00208 0.00152 -2.16132 D6 0.01667 0.00062 0.00144 -0.00727 -0.00583 0.01084 D7 -1.87808 0.00368 -0.00652 0.02027 0.01378 -1.86430 D8 1.33365 -0.00069 -0.00649 0.00644 -0.00011 1.33355 D9 2.16843 0.00779 -0.00387 0.01731 0.01347 2.18190 D10 -0.90302 0.00341 -0.00384 0.00349 -0.00041 -0.90344 D11 -0.01749 -0.00073 -0.00160 0.00773 0.00613 -0.01136 D12 -3.08894 -0.00511 -0.00157 -0.00610 -0.00775 -3.09669 D13 2.51288 0.01002 0.00069 0.01128 0.01200 2.52488 D14 -1.63826 0.00182 0.00009 0.00599 0.00610 -1.63216 D15 -0.08685 0.00263 0.00028 0.00379 0.00409 -0.08276 D16 2.04519 -0.00557 -0.00032 -0.00150 -0.00181 2.04338 D17 -2.08140 0.00873 0.00383 -0.00115 0.00272 -2.07869 D18 0.05064 0.00053 0.00323 -0.00643 -0.00319 0.04745 D19 2.05854 0.00922 -0.00415 0.01916 0.01501 2.07355 D20 -0.90003 0.00376 0.00242 -0.00235 0.00005 -0.89998 D21 -1.94222 0.00323 -0.00789 0.01863 0.01074 -1.93148 D22 1.38239 -0.00223 -0.00132 -0.00289 -0.00422 1.37817 D23 -0.05338 -0.00056 -0.00356 0.00697 0.00341 -0.04998 D24 -3.01195 -0.00602 0.00301 -0.01454 -0.01156 -3.02351 D25 3.04574 -0.00152 0.00774 -0.02509 -0.01731 3.02842 D26 -0.06603 0.00106 0.00911 -0.02055 -0.01146 -0.07749 D27 -0.01211 0.00612 0.00489 0.00942 0.01421 0.00210 D28 -3.12388 0.00870 0.00626 0.01395 0.02006 -3.10382 D29 0.05484 -0.00492 -0.01430 0.02002 0.00570 0.06054 D30 -3.07867 -0.00292 -0.01323 0.03053 0.01730 -3.06138 D31 3.11162 -0.01612 -0.01148 -0.01548 -0.02708 3.08454 D32 -0.02189 -0.01412 -0.01042 -0.00496 -0.01549 -0.03738 D33 1.72601 -0.01360 0.00416 -0.03588 -0.03164 1.69437 D34 -0.15250 -0.00339 0.01451 -0.04022 -0.02577 -0.17828 D35 -1.33037 -0.00392 0.00159 -0.00083 0.00083 -1.32954 D36 3.07431 0.00628 0.01194 -0.00516 0.00670 3.08100 D37 -3.12570 -0.00066 -0.00154 0.00286 0.00133 -3.12437 D38 0.02981 0.00226 0.00108 0.00693 0.00800 0.03781 D39 0.04578 0.00192 -0.00022 0.00750 0.00727 0.05305 D40 -3.08190 0.00484 0.00241 0.01158 0.01394 -3.06796 D41 3.13675 -0.00256 -0.00300 -0.00291 -0.00589 3.13086 D42 0.01639 -0.00193 -0.00537 0.00641 0.00108 0.01747 D43 0.00935 0.00041 -0.00033 0.00124 0.00091 0.01026 D44 -3.11101 0.00104 -0.00269 0.01056 0.00788 -3.10313 D45 3.11211 -0.00207 -0.00002 -0.01043 -0.01045 3.10166 D46 -0.02458 -0.00145 -0.00034 -0.00593 -0.00627 -0.03085 D47 -0.00886 -0.00145 -0.00233 -0.00137 -0.00368 -0.01254 D48 3.13764 -0.00083 -0.00265 0.00313 0.00050 3.13814 D49 0.00185 -0.00010 -0.00220 0.00767 0.00548 0.00734 D50 3.12839 0.00088 -0.00035 0.00678 0.00644 3.13483 D51 3.13854 -0.00072 -0.00188 0.00318 0.00131 3.13985 D52 -0.01811 0.00026 -0.00003 0.00229 0.00226 -0.01584 D53 -0.01127 0.00475 0.01012 -0.00728 0.00276 -0.00851 D54 3.12288 0.00313 0.00916 -0.01697 -0.00786 3.11502 D55 3.13532 0.00546 0.00982 -0.00272 0.00704 -3.14083 D56 -0.01372 0.00384 0.00886 -0.01240 -0.00358 -0.01730 D57 -3.11586 -0.00015 -0.00235 0.00517 0.00282 -3.11304 D58 0.01193 -0.00248 -0.00514 0.00442 -0.00069 0.01123 D59 0.01024 0.00087 -0.00045 0.00426 0.00380 0.01404 D60 3.13803 -0.00146 -0.00324 0.00350 0.00029 3.13832 D61 -3.07782 0.00415 0.00392 0.00607 0.00995 -3.06787 D62 0.02789 0.00085 0.00124 -0.00057 0.00066 0.02855 D63 0.05020 0.00185 0.00118 0.00532 0.00649 0.05669 D64 -3.12727 -0.00144 -0.00150 -0.00131 -0.00280 -3.13007 D65 -0.06028 0.00319 0.00791 -0.00993 -0.00204 -0.06232 D66 -3.13773 0.00883 0.00808 0.00977 0.01774 -3.12000 D67 3.04505 -0.00015 0.00517 -0.01659 -0.01141 3.03364 D68 -0.03240 0.00549 0.00533 0.00311 0.00837 -0.02403 D69 -3.09817 -0.00781 -0.01368 0.00542 -0.00830 -3.10647 D70 0.05150 -0.00581 -0.01263 0.01595 0.00331 0.05481 D71 -0.02109 -0.01656 -0.01421 -0.01447 -0.02877 -0.04986 D72 3.12858 -0.01456 -0.01316 -0.00394 -0.01716 3.11142 D73 1.68321 -0.01770 -0.00808 -0.05425 -0.06231 1.62090 D74 -0.17336 -0.00761 -0.00113 -0.05357 -0.05472 -0.22808 D75 -1.39361 -0.01042 -0.00763 -0.03430 -0.04191 -1.43552 D76 3.03300 -0.00032 -0.00069 -0.03362 -0.03432 2.99868 D77 -2.08177 -0.00310 -0.01438 0.03312 0.01873 -2.06304 D78 2.13542 -0.00093 -0.01192 0.03338 0.02144 2.15685 D79 -0.01559 -0.00294 -0.00795 0.02267 0.01472 -0.00087 D80 0.95294 0.00042 0.01149 -0.01155 -0.00004 0.95290 D81 -1.11306 0.00259 0.01395 -0.01128 0.00266 -1.11040 D82 3.01912 0.00058 0.01793 -0.02199 -0.00406 3.01506 D83 3.02813 0.00087 0.01920 -0.02664 -0.00774 3.02039 D84 -1.13909 -0.01377 0.00192 -0.01287 -0.01111 -1.15020 D85 -0.02424 -0.00089 -0.00218 0.01063 0.00847 -0.01577 D86 2.09173 -0.01553 -0.01946 0.02440 0.00509 2.09682 D87 -3.02344 -0.00379 -0.02074 0.02901 0.00810 -3.01534 D88 0.05502 0.00092 -0.02099 0.04231 0.02110 0.07612 D89 0.02401 0.00088 0.00218 -0.01054 -0.00839 0.01563 D90 3.10247 0.00559 0.00192 0.00276 0.00461 3.10708 D91 0.98174 0.00201 -0.00192 0.00557 0.00365 0.98538 D92 -1.17365 0.00242 0.00018 0.00096 0.00113 -1.17252 D93 3.03817 0.00239 -0.00146 0.00459 0.00313 3.04129 D94 3.10302 -0.00065 -0.00554 0.01287 0.00733 3.11035 D95 0.94763 -0.00024 -0.00344 0.00826 0.00482 0.95245 D96 -1.12373 -0.00028 -0.00508 0.01189 0.00681 -1.11692 D97 -1.11937 -0.00158 0.00188 -0.00178 0.00011 -1.11925 D98 3.00843 -0.00117 0.00397 -0.00639 -0.00240 3.00603 D99 0.93707 -0.00120 0.00234 -0.00276 -0.00041 0.93666 D100 -3.12707 -0.00360 0.00494 -0.01945 -0.01452 -3.14159 D101 1.09430 -0.00366 0.00380 -0.01690 -0.01311 1.08120 D102 -1.05894 -0.00349 0.00582 -0.02133 -0.01552 -1.07446 D103 1.04840 0.00088 0.00661 -0.02025 -0.01362 1.03478 D104 -1.01341 0.00083 0.00547 -0.01769 -0.01221 -1.02562 D105 3.11653 0.00100 0.00749 -0.02213 -0.01462 3.10191 D106 -0.97508 0.00166 -0.00514 0.00189 -0.00324 -0.97832 D107 -3.03689 0.00161 -0.00627 0.00445 -0.00183 -3.03872 D108 1.09305 0.00177 -0.00425 0.00001 -0.00424 1.08881 D109 1.05167 0.00181 -0.00684 0.01986 0.01301 1.06468 D110 -1.07291 0.00090 -0.00329 0.01221 0.00890 -1.06401 D111 -3.13864 0.00172 -0.00567 0.01719 0.01151 -3.12713 D112 -3.12957 -0.00003 -0.00553 0.01720 0.01169 -3.11788 D113 1.02903 -0.00094 -0.00199 0.00954 0.00758 1.03661 D114 -1.03670 -0.00012 -0.00436 0.01452 0.01019 -1.02651 D115 -1.11337 -0.00012 0.00023 0.00189 0.00210 -1.11127 D116 3.04523 -0.00103 0.00378 -0.00576 -0.00200 3.04323 D117 0.97950 -0.00022 0.00140 -0.00079 0.00060 0.98010 D118 0.07603 -0.00075 -0.00178 0.00421 0.00244 0.07846 D119 -3.02574 -0.00110 -0.00748 0.01356 0.00608 -3.01966 D120 3.12225 0.00059 -0.00119 0.00375 0.00256 3.12481 D121 0.02048 0.00024 -0.00689 0.01310 0.00621 0.02669 D122 -0.08032 0.00063 0.00216 -0.00615 -0.00399 -0.08431 D123 3.02919 0.00069 -0.00351 0.00265 -0.00085 3.02834 D124 -3.12188 0.00022 0.00220 -0.00633 -0.00413 -3.12600 D125 -0.01236 0.00028 -0.00347 0.00247 -0.00099 -0.01335 D126 -1.59351 0.00233 -0.02301 0.03879 0.01581 -1.57771 D127 1.64104 -0.00412 -0.02285 0.02003 -0.00285 1.63819 D128 1.45259 0.00295 -0.02285 0.03873 0.01591 1.46850 D129 -1.59604 -0.00349 -0.02269 0.01996 -0.00275 -1.59879 D130 3.12722 0.00005 -0.00050 0.00002 -0.00048 3.12674 D131 -0.02384 0.00032 0.00037 -0.00007 0.00030 -0.02354 D132 -0.05335 0.00032 0.00506 -0.00908 -0.00403 -0.05738 D133 3.07877 0.00059 0.00593 -0.00917 -0.00325 3.07553 D134 -0.82371 0.00005 0.00445 -0.01090 -0.00644 -0.83015 D135 -2.93703 0.00011 0.00352 -0.00855 -0.00503 -2.94206 D136 1.25958 -0.00011 0.00394 -0.00973 -0.00578 1.25379 D137 2.35826 -0.00033 -0.00133 -0.00142 -0.00275 2.35551 D138 0.24494 -0.00027 -0.00226 0.00093 -0.00134 0.24360 D139 -1.84164 -0.00049 -0.00184 -0.00026 -0.00210 -1.84373 D140 3.13621 -0.00018 0.00048 -0.00175 -0.00127 3.13494 D141 -0.02145 0.00008 0.00054 -0.00190 -0.00136 -0.02281 D142 -0.01498 0.00009 0.00136 -0.00185 -0.00048 -0.01546 D143 3.11055 0.00036 0.00142 -0.00200 -0.00058 3.10997 D144 -3.11209 -0.00028 0.00172 -0.00288 -0.00116 -3.11325 D145 0.01663 -0.00025 -0.00017 -0.00012 -0.00028 0.01635 D146 0.01344 -0.00002 0.00178 -0.00303 -0.00125 0.01219 D147 -3.14103 0.00001 -0.00011 -0.00027 -0.00038 -3.14140 D148 0.03336 -0.00004 -0.00114 0.00404 0.00290 0.03627 D149 -3.07752 -0.00017 0.00416 -0.00430 -0.00012 -3.07763 D150 -3.12088 -0.00001 -0.00299 0.00676 0.00377 -3.11712 D151 0.05142 -0.00015 0.00230 -0.00157 0.00075 0.05217 D152 2.52842 -0.00071 0.00626 -0.01908 -0.01282 2.51560 D153 0.40343 -0.00022 0.00473 -0.01612 -0.01139 0.39204 D154 -1.67656 -0.00025 0.00719 -0.02051 -0.01332 -1.68988 D155 -0.64560 -0.00059 0.00058 -0.01022 -0.00964 -0.65524 D156 -2.77059 -0.00011 -0.00095 -0.00726 -0.00821 -2.77880 D157 1.43261 -0.00013 0.00151 -0.01165 -0.01014 1.42247 D158 -0.07618 -0.00060 -0.00505 0.00970 0.00465 -0.07152 D159 2.06753 -0.01364 -0.01988 0.01922 -0.00063 2.06690 D160 2.99782 0.00213 -0.00656 0.01382 0.00727 3.00509 D161 -1.14166 -0.01091 -0.02138 0.02335 0.00199 -1.13967 D162 0.07466 0.00063 0.00493 -0.00940 -0.00448 0.07018 D163 3.07245 0.00469 -0.00155 0.01057 0.00898 3.08143 D164 -2.99723 -0.00228 0.00646 -0.01381 -0.00735 -3.00457 D165 0.00056 0.00178 -0.00002 0.00616 0.00611 0.00668 D166 2.96010 -0.00179 0.00515 -0.01790 -0.01274 2.94736 D167 0.80418 -0.00209 0.00491 -0.01821 -0.01329 0.79088 D168 -1.23155 -0.00236 0.00553 -0.01973 -0.01419 -1.24575 D169 -0.25932 0.00128 0.00342 -0.01279 -0.00938 -0.26870 D170 -2.41524 0.00098 0.00318 -0.01311 -0.00994 -2.42517 D171 1.83222 0.00070 0.00380 -0.01462 -0.01083 1.82139 D172 1.62289 0.00313 0.00308 -0.00725 -0.00418 1.61871 D173 -1.46439 0.00318 0.00211 -0.00640 -0.00429 -1.46867 D174 -1.28623 -0.00374 0.01197 -0.03590 -0.02394 -1.31017 D175 1.90968 -0.00368 0.01100 -0.03505 -0.02405 1.88563 D176 0.02770 0.00043 0.00062 -0.00114 -0.00052 0.02718 D177 -3.09048 0.00027 -0.00114 0.00301 0.00187 -3.08862 D178 3.11199 0.00024 0.00162 -0.00203 -0.00041 3.11158 D179 -0.00619 0.00009 -0.00014 0.00212 0.00198 -0.00421 D180 3.09778 0.00027 0.00059 -0.00122 -0.00063 3.09715 D181 -0.04021 0.00030 0.00135 -0.00373 -0.00238 -0.04259 D182 0.01051 -0.00015 -0.00042 -0.00032 -0.00074 0.00977 D183 -3.12748 -0.00011 0.00034 -0.00283 -0.00249 -3.12997 D184 1.14613 0.00018 -0.00497 0.01528 0.01031 1.15644 D185 -0.94992 0.00024 -0.00460 0.01430 0.00970 -0.94021 D186 -3.04739 0.00005 -0.00292 0.01102 0.00810 -3.03929 D187 -2.01937 0.00039 -0.00317 0.01105 0.00787 -2.01150 D188 2.16777 0.00044 -0.00280 0.01006 0.00726 2.17503 D189 0.07030 0.00025 -0.00112 0.00678 0.00566 0.07595 D190 3.13569 0.00006 0.00038 -0.00137 -0.00099 3.13470 D191 0.00027 0.00004 0.00044 -0.00203 -0.00159 -0.00132 D192 0.01695 -0.00016 -0.00134 0.00268 0.00134 0.01829 D193 -3.11847 -0.00019 -0.00128 0.00202 0.00074 -3.11773 D194 3.14146 -0.00004 -0.00016 0.00066 0.00051 -3.14122 D195 0.00110 -0.00007 -0.00017 0.00015 -0.00002 0.00108 D196 0.00613 -0.00006 -0.00010 -0.00000 -0.00010 0.00603 D197 -3.13422 -0.00010 -0.00011 -0.00052 -0.00063 -3.13485 D198 -3.14022 0.00008 -0.00103 0.00347 0.00245 -3.13778 D199 0.00340 0.00000 -0.00042 0.00174 0.00133 0.00473 D200 0.00261 0.00005 -0.00104 0.00296 0.00192 0.00453 D201 -3.13695 -0.00003 -0.00043 0.00123 0.00080 -3.13615 D202 -0.00901 0.00009 0.00070 -0.00164 -0.00094 -0.00995 D203 3.12902 0.00006 -0.00005 0.00084 0.00079 3.12981 D204 3.13459 0.00001 0.00130 -0.00335 -0.00205 3.13254 D205 -0.01057 -0.00002 0.00055 -0.00087 -0.00032 -0.01089 D206 -0.75307 -0.00027 0.00201 -0.00688 -0.00487 -0.75793 D207 -2.86448 -0.00022 0.00133 -0.00559 -0.00426 -2.86875 D208 1.32904 -0.00037 0.00228 -0.00713 -0.00485 1.32419 D209 2.39220 -0.00024 0.00279 -0.00944 -0.00665 2.38555 D210 0.28079 -0.00019 0.00210 -0.00815 -0.00605 0.27474 D211 -1.80887 -0.00035 0.00306 -0.00969 -0.00664 -1.81551 Item Value Threshold Converged? Maximum Force 0.041072 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.464134 0.001800 NO RMS Displacement 0.090300 0.001200 NO Predicted change in Energy=-5.143557D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:14:39 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.98D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.720156 -0.155916 -1.049584 2 13 0 2.018986 0.116387 0.868157 3 6 0 -1.063883 2.306157 0.248377 4 6 0 -2.120601 3.120387 0.624580 5 1 0 -2.987430 2.659799 1.074711 6 6 0 -2.128568 4.507002 0.407831 7 1 0 -2.979434 5.092166 0.740194 8 6 0 -1.072373 5.092424 -0.241335 9 1 0 -1.052153 6.159863 -0.433420 10 6 0 0.009299 4.303385 -0.709283 11 6 0 1.057894 4.940421 -1.418471 12 1 0 0.997432 6.012684 -1.571577 13 6 0 2.126344 4.216587 -1.881539 14 1 0 2.946465 4.699241 -2.402437 15 6 0 2.169366 2.831021 -1.659722 16 1 0 3.054193 2.290415 -1.972302 17 6 0 1.148036 2.144913 -1.011489 18 6 0 0.036743 2.877388 -0.478001 19 6 0 -2.186990 0.379634 1.227099 20 6 0 -2.348006 0.647517 2.745086 21 6 0 -2.255739 -0.675643 3.540244 22 1 0 -1.324044 -1.201674 3.341809 23 1 0 -3.096622 -1.334551 3.340795 24 1 0 -2.271365 -0.416152 4.602765 25 6 0 -3.728309 1.260272 3.084571 26 1 0 -3.758135 1.416316 4.166818 27 1 0 -4.539683 0.582248 2.818584 28 1 0 -3.906787 2.227525 2.613486 29 6 0 -1.220473 1.556376 3.262282 30 1 0 -1.209318 2.532146 2.780945 31 1 0 -0.246353 1.090430 3.118458 32 1 0 -1.362147 1.708039 4.336015 33 6 0 -4.019202 -1.275491 0.803382 34 6 0 -5.294450 -0.728738 0.541137 35 6 0 -6.420210 -1.505990 0.823434 36 1 0 -7.404400 -1.086802 0.637452 37 6 0 -6.292658 -2.799268 1.324420 38 1 0 -7.175948 -3.389573 1.545057 39 6 0 -5.025679 -3.335265 1.521455 40 1 0 -4.915238 -4.352085 1.886690 41 6 0 -3.866285 -2.598932 1.246385 42 6 0 -5.463696 0.636806 -0.081180 43 1 0 -4.845076 1.397880 0.393846 44 1 0 -6.506408 0.954027 -0.013372 45 1 0 -5.181829 0.623718 -1.137772 46 6 0 -2.522963 -3.266448 1.402168 47 1 0 -2.528855 -3.936325 2.266055 48 1 0 -1.707515 -2.559053 1.521307 49 1 0 -2.293196 -3.863698 0.516156 50 6 0 2.262730 0.063019 -1.475646 51 53 0 -2.586868 1.216100 -2.960210 52 53 0 -0.832566 -2.355761 -1.864155 53 53 0 1.292757 -1.950788 2.078552 54 53 0 2.863412 1.915341 2.382302 55 7 0 -1.156509 0.902655 0.463448 56 7 0 -2.888646 -0.456518 0.481009 57 7 0 1.269235 0.737805 -0.795689 58 7 0 3.117536 -0.483067 -0.646109 59 6 0 2.281377 -0.083056 -2.962695 60 1 0 3.239700 -0.473958 -3.303993 61 1 0 2.055494 0.865498 -3.446827 62 1 0 1.483924 -0.780295 -3.231160 63 6 0 4.236303 -1.313838 -0.967576 64 6 0 4.075743 -2.655658 -1.356399 65 6 0 2.719184 -3.296079 -1.493346 66 6 0 5.231357 -3.409775 -1.588939 67 1 0 5.120568 -4.448906 -1.883348 68 6 0 6.500108 -2.857463 -1.444061 69 1 0 7.381750 -3.461949 -1.630285 70 6 0 6.632953 -1.526498 -1.058402 71 1 0 7.618976 -1.085756 -0.946189 72 6 0 5.509526 -0.734630 -0.808033 73 6 0 5.671750 0.702441 -0.375955 74 1 0 4.978215 1.370598 -0.891840 75 1 0 6.690174 1.043536 -0.573724 76 1 0 5.479319 0.823763 0.693972 77 1 0 2.136208 -2.861912 -2.307462 78 1 0 2.126606 -3.184524 -0.583671 79 1 0 2.828115 -4.362036 -1.701971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0562658 0.0383015 0.0357881 Leave Link 202 at Sun Oct 29 05:14:39 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5558.3941641713 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2686063615 Hartrees. Nuclear repulsion after empirical dispersion term = 5558.1255578098 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:14:39 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28925 LenP2D= 85070. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.26D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 777 779 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:14:42 2023, MaxMem= 1073741824 cpu: 24.9 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:14:42 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999948 0.002515 -0.009167 0.003564 Ang= 1.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97319505004 Leave Link 401 at Sun Oct 29 05:14:51 2023, MaxMem= 1073741824 cpu: 66.4 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25791817594 DIIS: error= 2.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25791817594 IErMin= 1 ErrMin= 2.61D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-03 BMatP= 8.78D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.522 Goal= None Shift= 0.000 GapD= 0.522 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=1.24D-02 OVMax= 2.05D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 E= -2029.27439579380 Delta-E= -0.016477617860 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27439579380 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 8.78D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: -0.462D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D-01 0.105D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.37D-05 MaxDP=3.44D-03 DE=-1.65D-02 OVMax= 7.93D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.35D-05 CP: 9.99D-01 1.02D+00 E= -2029.27413425214 Delta-E= 0.000261541663 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27439579380 IErMin= 2 ErrMin= 3.73D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-04 BMatP= 1.80D-04 IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01 Coeff-Com: -0.458D-01 0.706D+00 0.340D+00 Coeff-En: 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.145D-01 0.683D+00 0.331D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=2.75D-03 DE= 2.62D-04 OVMax= 7.26D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.04D-05 CP: 1.00D+00 1.04D+00 4.47D-01 E= -2029.27467081975 Delta-E= -0.000536567607 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27467081975 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.212D-01 0.263D+00 0.212D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.198D-01 0.980D+00 Coeff: -0.212D-01 0.262D+00 0.212D+00 0.547D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=6.15D-04 DE=-5.37D-04 OVMax= 2.38D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.06D-06 CP: 1.00D+00 1.05D+00 4.84D-01 6.81D-01 E= -2029.27470426354 Delta-E= -0.000033443795 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27470426354 IErMin= 5 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.434D-01 0.653D-01 0.287D+00 0.610D+00 Coeff: -0.498D-02 0.434D-01 0.653D-01 0.287D+00 0.610D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.09D-04 DE=-3.34D-05 OVMax= 9.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27485112697 Delta-E= -0.000146863424 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27485112697 IErMin= 1 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.09D-04 DE=-1.47D-04 OVMax= 1.21D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -2029.27487211153 Delta-E= -0.000020984567 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27487211153 IErMin= 2 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00 0.862D+00 Coeff: 0.138D+00 0.862D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.01D-06 MaxDP=6.22D-04 DE=-2.10D-05 OVMax= 2.39D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 1.01D+00 E= -2029.27486327680 Delta-E= 0.000008834731 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27487211153 IErMin= 2 ErrMin= 6.01D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 3.15D-06 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: -0.170D-02 0.650D+00 0.352D+00 Coeff-En: 0.000D+00 0.714D+00 0.286D+00 Coeff: -0.823D-03 0.683D+00 0.318D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=3.44D-04 DE= 8.83D-06 OVMax= 1.45D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.00D+00 1.01D+00 4.18D-01 E= -2029.27487553370 Delta-E= -0.000012256898 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27487553370 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.431D+00 0.196D+00 0.377D+00 Coeff: -0.375D-02 0.431D+00 0.196D+00 0.377D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=5.64D-05 DE=-1.23D-05 OVMax= 1.52D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.01D+00 3.57D-01 4.72D-01 E= -2029.27487577802 Delta-E= -0.000000244318 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27487577802 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-02 0.226D+00 0.997D-01 0.229D+00 0.448D+00 Coeff: -0.215D-02 0.226D+00 0.997D-01 0.229D+00 0.448D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=7.61D-06 DE=-2.44D-07 OVMax= 1.42D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.45D-08 CP: 1.00D+00 1.01D+00 3.57D-01 4.98D-01 7.64D-01 E= -2029.27487578197 Delta-E= -0.000000003950 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27487578197 IErMin= 6 ErrMin= 5.43D-07 ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-03 0.948D-01 0.411D-01 0.103D+00 0.281D+00 0.480D+00 Coeff: -0.941D-03 0.948D-01 0.411D-01 0.103D+00 0.281D+00 0.480D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=2.82D-06 DE=-3.95D-09 OVMax= 5.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.01D+00 3.57D-01 5.01D-01 7.68D-01 CP: 8.12D-01 E= -2029.27487578236 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27487578236 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.111D-01 0.448D-02 0.155D-01 0.721D-01 0.258D+00 Coeff-Com: 0.639D+00 Coeff: -0.126D-03 0.111D-01 0.448D-02 0.155D-01 0.721D-01 0.258D+00 Coeff: 0.639D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=9.02D-07 DE=-3.96D-10 OVMax= 1.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.04D-09 CP: 1.00D+00 1.01D+00 3.57D-01 5.02D-01 7.78D-01 CP: 8.44D-01 7.66D-01 E= -2029.27487578244 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27487578244 IErMin= 8 ErrMin= 7.67D-08 ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-12 BMatP= 3.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.336D-02-0.166D-02-0.164D-02 0.138D-01 0.109D+00 Coeff-Com: 0.398D+00 0.487D+00 Coeff: 0.238D-04-0.336D-02-0.166D-02-0.164D-02 0.138D-01 0.109D+00 Coeff: 0.398D+00 0.487D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=3.23D-07 DE=-7.55D-11 OVMax= 6.82D-07 SCF Done: E(RB3LYP) = -2029.27487578 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0225 KE= 1.984650343414D+03 PE=-1.583247321164D+04 EE= 6.260422434631D+03 Leave Link 502 at Sun Oct 29 05:18:42 2023, MaxMem= 1073741824 cpu: 1842.4 elap: 230.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28925 LenP2D= 85070. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:18:44 2023, MaxMem= 1073741824 cpu: 17.2 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:18:44 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:20:13 2023, MaxMem= 1073741824 cpu: 709.5 elap: 88.8 (Enter /opt/g16/l716.exe) Dipole =-7.02092526D-02 2.95618531D-01 8.85373965D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000187266 -0.001074448 -0.002510294 2 13 -0.001375407 -0.001771457 0.002045815 3 6 -0.002130156 0.000733765 -0.000138899 4 6 0.001931153 -0.000097368 0.001271458 5 1 -0.000140994 0.000899874 0.001025451 6 6 -0.001475217 -0.000070913 0.000252715 7 1 0.000096149 0.000516717 0.000082050 8 6 0.000010569 -0.000267669 0.000157197 9 1 0.000150492 0.000395234 -0.000124702 10 6 0.000499482 -0.001310220 -0.000559124 11 6 -0.000682301 -0.000081384 0.000031254 12 1 -0.000222112 0.000375789 0.000236984 13 6 0.001871255 0.000689458 -0.000587314 14 1 -0.000163311 0.000234915 0.000026116 15 6 -0.000708913 -0.002990019 -0.000971737 16 1 -0.000325975 -0.000484840 0.000462521 17 6 0.001422063 0.001289930 0.002103148 18 6 0.001079776 0.001064927 -0.000045902 19 6 -0.000620184 -0.001382525 -0.010075809 20 6 0.002369071 0.002453662 0.002454152 21 6 -0.000864391 0.000110173 0.000900800 22 1 -0.000937074 -0.000821645 0.000587049 23 1 0.001222616 -0.001480807 0.000777131 24 1 0.000207175 -0.000697224 0.000005006 25 6 -0.000738395 -0.001019622 -0.000223763 26 1 0.001063113 -0.000013943 -0.000035769 27 1 0.001059533 -0.000139023 0.000770424 28 1 -0.000183329 0.000089038 -0.000173592 29 6 0.000929095 0.000697029 -0.000617090 30 1 -0.000532147 0.000128841 -0.001336099 31 1 -0.001251579 -0.000039414 0.000102220 32 1 -0.000233081 -0.000211533 0.000004021 33 6 -0.000719569 0.003816630 -0.000599376 34 6 0.000025512 0.000490598 0.000118393 35 6 0.000128301 0.000518485 -0.000021686 36 1 0.000240010 -0.000105279 -0.000041421 37 6 -0.000842674 0.000126100 0.000074246 38 1 0.000281346 -0.000171800 -0.000114673 39 6 0.000065437 -0.001216966 0.000237655 40 1 0.000293901 -0.000281362 -0.000081032 41 6 -0.000805934 -0.000630677 -0.000720059 42 6 0.000333886 -0.001901305 -0.001699301 43 1 -0.000722304 0.000922741 -0.001064088 44 1 0.000183870 0.000521651 0.000284888 45 1 -0.000373575 -0.000085789 0.000705559 46 6 0.001785114 0.000699298 -0.000497013 47 1 -0.000675229 0.000008894 -0.000458106 48 1 -0.000778229 0.000561880 -0.000124619 49 1 0.000173527 -0.000710681 0.000390495 50 6 -0.000906667 0.001622398 0.009469353 51 53 -0.000185449 0.001831805 0.000365280 52 53 0.000210499 -0.000893345 0.000251079 53 53 0.001594180 -0.001186419 -0.000910519 54 53 -0.000217054 0.001713169 0.000374571 55 7 0.002097141 0.002580536 0.006850986 56 7 0.000434584 -0.004405363 0.002643911 57 7 -0.002738672 0.004463341 -0.006104730 58 7 0.001844894 -0.005564864 -0.006470278 59 6 -0.000749470 0.000973595 -0.001583972 60 1 -0.000427192 0.000075075 0.000552168 61 1 0.000441270 0.000570111 0.000504317 62 1 0.000540394 -0.001829622 0.000697150 63 6 0.000545355 0.001524666 0.000070007 64 6 0.000876686 -0.000447589 -0.001080720 65 6 -0.002704658 0.000437545 0.000313640 66 6 0.000020330 -0.000393763 0.000616882 67 1 -0.000216048 -0.000202830 0.000092735 68 6 0.000555174 0.000353817 0.000035251 69 1 -0.000297127 -0.000208184 0.000012606 70 6 -0.000570492 0.000455174 0.000136303 71 1 -0.000251293 -0.000104018 0.000037339 72 6 -0.000040164 0.000878685 0.000396799 73 6 -0.000353589 -0.001589984 0.000814000 74 1 -0.000158675 0.000354727 0.000455055 75 1 -0.000174785 0.000507169 -0.000262471 76 1 0.000471601 0.000005806 -0.000907538 77 1 -0.000143231 0.000528335 0.000756000 78 1 0.000301381 0.000215832 -0.000228861 79 1 0.000467983 -0.000553524 -0.000181625 ------------------------------------------------------------------- Cartesian Forces: Max 0.010075809 RMS 0.001590034 Leave Link 716 at Sun Oct 29 05:20:13 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012549479 RMS 0.001431963 Search for a local minimum. Step number 8 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14320D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.47D-03 DEPred=-5.14D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.0607D-01 4.9829D-01 Trust test= 6.75D-01 RLast= 1.66D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00300 0.00342 0.00351 0.00758 Eigenvalues --- 0.00877 0.00892 0.00930 0.01007 0.01182 Eigenvalues --- 0.01254 0.01325 0.01439 0.01466 0.01506 Eigenvalues --- 0.01512 0.01522 0.01546 0.01557 0.01567 Eigenvalues --- 0.01603 0.01655 0.01673 0.01703 0.01730 Eigenvalues --- 0.01742 0.01761 0.01823 0.01873 0.01913 Eigenvalues --- 0.01933 0.02009 0.02016 0.02029 0.02037 Eigenvalues --- 0.02075 0.02084 0.02090 0.02094 0.02103 Eigenvalues --- 0.02105 0.02124 0.02127 0.02142 0.02148 Eigenvalues --- 0.02154 0.02165 0.02219 0.02275 0.02295 Eigenvalues --- 0.03521 0.03737 0.04642 0.05101 0.05208 Eigenvalues --- 0.05270 0.05353 0.05624 0.05707 0.05775 Eigenvalues --- 0.05827 0.05897 0.06177 0.06333 0.07078 Eigenvalues --- 0.07095 0.07113 0.07161 0.07164 0.07310 Eigenvalues --- 0.07347 0.07350 0.07421 0.07452 0.07958 Eigenvalues --- 0.07969 0.08541 0.08732 0.08920 0.09228 Eigenvalues --- 0.09428 0.11446 0.12572 0.14193 0.14675 Eigenvalues --- 0.14810 0.15185 0.15466 0.15814 0.15901 Eigenvalues --- 0.15986 0.15991 0.15994 0.15994 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16207 0.16848 0.17457 Eigenvalues --- 0.18004 0.18654 0.19372 0.20095 0.22003 Eigenvalues --- 0.22051 0.22087 0.22196 0.22852 0.23242 Eigenvalues --- 0.23424 0.23483 0.23645 0.23981 0.24277 Eigenvalues --- 0.24625 0.24658 0.24828 0.24857 0.24872 Eigenvalues --- 0.24915 0.24928 0.24961 0.24982 0.24997 Eigenvalues --- 0.25280 0.25294 0.28074 0.28787 0.28870 Eigenvalues --- 0.29279 0.30021 0.31962 0.32635 0.32734 Eigenvalues --- 0.32867 0.32978 0.33073 0.33225 0.33285 Eigenvalues --- 0.33363 0.33440 0.33564 0.33586 0.33622 Eigenvalues --- 0.33720 0.33728 0.33834 0.33850 0.33937 Eigenvalues --- 0.33969 0.33980 0.33984 0.34003 0.34007 Eigenvalues --- 0.34037 0.34057 0.34120 0.34168 0.34244 Eigenvalues --- 0.34586 0.34772 0.34817 0.34819 0.34823 Eigenvalues --- 0.34906 0.34945 0.34967 0.34976 0.35028 Eigenvalues --- 0.35058 0.35084 0.35320 0.35550 0.36151 Eigenvalues --- 0.37207 0.37604 0.39740 0.40128 0.40333 Eigenvalues --- 0.40431 0.40470 0.40820 0.41101 0.41145 Eigenvalues --- 0.41162 0.41303 0.42507 0.42819 0.43712 Eigenvalues --- 0.43801 0.44811 0.45030 0.45188 0.45271 Eigenvalues --- 0.45322 0.45877 0.46117 0.46208 0.46362 Eigenvalues --- 0.49976 0.49985 0.52234 0.53784 0.62552 Eigenvalues --- 2.55538 RFO step: Lambda=-5.89499070D-03 EMin= 2.49510284D-03 Quartic linear search produced a step of 0.07325. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.12744489 RMS(Int)= 0.00200307 Iteration 2 RMS(Cart)= 0.00559950 RMS(Int)= 0.00007874 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00007868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007868 ITry= 1 IFail=0 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73719 0.00126 -0.00026 0.00342 0.00316 4.74035 R2 4.73966 0.00078 -0.00063 -0.00610 -0.00673 4.73293 R3 3.64846 -0.00021 0.00001 -0.00799 -0.00801 3.64045 R4 3.68300 -0.00048 -0.00007 -0.00568 -0.00575 3.67725 R5 4.73024 0.00186 -0.00064 0.00019 -0.00045 4.72979 R6 4.72126 0.00102 -0.00025 0.00156 0.00131 4.72257 R7 3.64314 -0.00079 0.00021 -0.00423 -0.00414 3.63900 R8 3.71232 -0.00065 -0.00011 -0.00728 -0.00729 3.70503 R9 2.61927 0.00126 0.00005 0.00796 0.00801 2.62728 R10 2.71576 0.00194 0.00012 0.00548 0.00557 2.72133 R11 2.68890 0.00218 -0.00005 -0.00395 -0.00399 2.68490 R12 2.04069 -0.00093 -0.00002 0.01302 0.01300 2.05369 R13 2.65219 0.00022 -0.00012 0.00105 0.00096 2.65314 R14 2.05003 0.00032 -0.00002 0.00197 0.00195 2.05198 R15 2.59084 -0.00130 -0.00005 0.00246 0.00243 2.59327 R16 2.04992 0.00037 -0.00001 0.00190 0.00190 2.05182 R17 2.68020 -0.00087 -0.00006 0.00485 0.00478 2.68498 R18 2.67803 0.00024 -0.00009 0.00475 0.00466 2.68269 R19 2.73045 -0.00025 0.00021 -0.00216 -0.00199 2.72846 R20 2.05002 0.00038 -0.00001 0.00205 0.00205 2.05207 R21 2.59103 -0.00115 -0.00007 0.00178 0.00172 2.59275 R22 2.05006 0.00025 -0.00002 0.00191 0.00189 2.05195 R23 2.65293 0.00046 -0.00010 0.00150 0.00142 2.65435 R24 2.04657 0.00064 -0.00004 0.00306 0.00302 2.04959 R25 2.62806 -0.00164 0.00008 0.00087 0.00096 2.62901 R26 2.70970 0.00285 0.00019 0.00895 0.00913 2.71883 R27 2.69987 -0.00047 0.00014 0.00093 0.00107 2.70094 R28 2.92875 -0.00308 0.00009 -0.00687 -0.00679 2.92197 R29 2.61753 0.00631 -0.00020 0.00119 0.00102 2.61855 R30 2.49853 -0.00117 -0.00000 0.00989 0.00993 2.50846 R31 2.92239 0.00149 0.00012 0.00590 0.00602 2.92841 R32 2.92508 0.00058 0.00005 -0.00398 -0.00394 2.92115 R33 2.90603 0.00179 0.00008 0.00638 0.00646 2.91249 R34 2.05637 0.00131 -0.00005 0.00605 0.00600 2.06237 R35 2.05366 0.00200 -0.00001 0.00365 0.00364 2.05729 R36 2.06710 -0.00014 -0.00002 0.00042 0.00040 2.06749 R37 2.06707 0.00006 -0.00001 0.00087 0.00086 2.06792 R38 2.06040 0.00108 -0.00002 0.00263 0.00261 2.06301 R39 2.06089 -0.00002 -0.00000 0.01054 0.01054 2.07143 R40 2.05619 -0.00042 -0.00006 0.00042 0.00036 2.05655 R41 2.05859 0.00115 -0.00005 0.00457 0.00452 2.06310 R42 2.06662 -0.00005 -0.00001 0.00053 0.00052 2.06714 R43 2.66844 -0.00100 -0.00002 0.00011 0.00010 2.66854 R44 2.65312 0.00120 -0.00002 0.00048 0.00046 2.65358 R45 2.70752 -0.00188 0.00003 -0.00549 -0.00546 2.70206 R46 2.63964 0.00017 -0.00001 0.00269 0.00268 2.64232 R47 2.85382 -0.00123 0.00006 -0.00501 -0.00495 2.84888 R48 2.05184 0.00017 -0.00000 0.00190 0.00190 2.05374 R49 2.63196 0.00076 -0.00001 0.00436 0.00435 2.63632 R50 2.05045 0.00034 -0.00002 0.00187 0.00185 2.05231 R51 2.62621 0.00013 -0.00002 0.00329 0.00327 2.62948 R52 2.05235 0.00026 -0.00000 0.00219 0.00219 2.05454 R53 2.64700 0.00058 -0.00001 0.00294 0.00293 2.64992 R54 2.84989 -0.00064 0.00006 -0.00215 -0.00209 2.84780 R55 2.05935 0.00153 -0.00003 0.00397 0.00394 2.06329 R56 2.06359 0.00030 -0.00002 0.00209 0.00207 2.06566 R57 2.06664 0.00077 -0.00005 0.00527 0.00522 2.07186 R58 2.06583 0.00034 -0.00001 0.00140 0.00139 2.06723 R59 2.05238 0.00096 -0.00007 0.00899 0.00892 2.06130 R60 2.06536 0.00065 -0.00005 0.00559 0.00555 2.07090 R61 2.60803 0.00461 -0.00023 0.01438 0.01408 2.62212 R62 2.47622 0.00510 -0.00005 0.02030 0.02034 2.49656 R63 2.82386 0.00018 0.00024 0.01009 0.01033 2.83419 R64 2.70248 0.00059 0.00003 0.00097 0.00100 2.70348 R65 2.05943 0.00053 -0.00004 0.00270 0.00266 2.06209 R66 2.05725 0.00081 -0.00008 0.00552 0.00544 2.06269 R67 2.06504 0.00174 -0.00006 0.00936 0.00930 2.07433 R68 2.65736 0.00021 -0.00004 0.00138 0.00135 2.65871 R69 2.66045 0.00089 -0.00001 0.00379 0.00378 2.66422 R70 2.84662 -0.00207 0.00004 -0.00643 -0.00639 2.84024 R71 2.64441 0.00053 -0.00001 0.00303 0.00302 2.64742 R72 2.06244 0.00070 -0.00002 0.00188 0.00186 2.06431 R73 2.06240 0.00037 -0.00006 0.00768 0.00762 2.07003 R74 2.06288 0.00044 -0.00002 0.00245 0.00243 2.06531 R75 2.05168 0.00020 -0.00000 0.00215 0.00215 2.05383 R76 2.62921 0.00003 -0.00001 0.00249 0.00248 2.63169 R77 2.05048 0.00036 -0.00002 0.00191 0.00190 2.05238 R78 2.63062 0.00001 -0.00002 0.00276 0.00274 2.63337 R79 2.05197 0.00018 -0.00000 0.00197 0.00196 2.05394 R80 2.64010 0.00031 -0.00001 0.00288 0.00287 2.64297 R81 2.85229 -0.00068 0.00008 -0.00358 -0.00350 2.84879 R82 2.06453 0.00032 -0.00003 0.00161 0.00159 2.06612 R83 2.06374 0.00028 -0.00002 0.00210 0.00208 2.06582 R84 2.06706 0.00097 -0.00004 0.00555 0.00550 2.07257 A1 1.93356 0.00095 -0.00002 0.00970 0.00967 1.94323 A2 1.98029 -0.00194 -0.00046 -0.01858 -0.01904 1.96125 A3 2.06655 0.00120 0.00021 0.01166 0.01195 2.07849 A4 2.25506 0.00075 0.00046 0.00889 0.00943 2.26449 A5 1.90916 -0.00168 -0.00013 -0.01343 -0.01350 1.89566 A6 1.20697 0.00097 0.00004 0.00119 0.00120 1.20817 A7 1.98192 0.00153 0.00009 0.01472 0.01476 1.99669 A8 2.17815 0.00006 0.00068 0.00166 0.00243 2.18058 A9 1.85769 0.00106 -0.00042 -0.00580 -0.00628 1.85141 A10 2.00689 -0.00257 -0.00049 -0.02161 -0.02219 1.98470 A11 2.09194 -0.00146 -0.00002 0.00310 0.00320 2.09514 A12 1.21384 0.00152 0.00007 0.00745 0.00753 1.22137 A13 2.08010 -0.00087 -0.00003 0.00741 0.00708 2.08718 A14 2.08149 0.00161 -0.00055 -0.01361 -0.01425 2.06724 A15 2.11568 -0.00077 0.00037 0.00299 0.00321 2.11889 A16 2.06526 0.00069 -0.00022 0.00422 0.00402 2.06928 A17 2.14456 -0.00011 0.00016 -0.00713 -0.00703 2.13753 A18 2.07283 -0.00058 0.00004 0.00272 0.00279 2.07562 A19 2.08296 0.00015 0.00008 0.00151 0.00160 2.08456 A20 2.08360 0.00058 -0.00012 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1.08881 0.00081 -0.00031 -0.01664 -0.01702 1.07179 D109 1.06468 0.00177 0.00095 0.03693 0.03802 1.10270 D110 -1.06401 0.00131 0.00065 0.02517 0.02592 -1.03809 D111 -3.12713 0.00165 0.00084 0.03268 0.03364 -3.09350 D112 -3.11788 -0.00110 0.00086 0.02568 0.02648 -3.09141 D113 1.03661 -0.00157 0.00056 0.01391 0.01438 1.05100 D114 -1.02651 -0.00122 0.00075 0.02143 0.02210 -1.00441 D115 -1.11127 0.00064 0.00015 0.02005 0.02018 -1.09109 D116 3.04323 0.00017 -0.00015 0.00828 0.00808 3.05131 D117 0.98010 0.00052 0.00004 0.01580 0.01580 0.99590 D118 0.07846 -0.00077 0.00018 -0.00841 -0.00825 0.07022 D119 -3.01966 -0.00123 0.00045 -0.01953 -0.01909 -3.03874 D120 3.12481 -0.00005 0.00019 0.00464 0.00491 3.12971 D121 0.02669 -0.00051 0.00045 -0.00648 -0.00594 0.02075 D122 -0.08431 0.00075 -0.00029 0.00633 0.00604 -0.07828 D123 3.02834 0.00078 -0.00006 0.00395 0.00388 3.03222 D124 -3.12600 -0.00004 -0.00030 -0.00859 -0.00881 -3.13482 D125 -0.01335 -0.00001 -0.00007 -0.01096 -0.01097 -0.02432 D126 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0.00882 3.11879 D144 -3.11325 -0.00033 -0.00008 -0.00598 -0.00605 -3.11930 D145 0.01635 -0.00021 -0.00002 -0.00380 -0.00383 0.01252 D146 0.01219 -0.00001 -0.00009 -0.00038 -0.00047 0.01172 D147 -3.14140 0.00010 -0.00003 0.00180 0.00176 -3.13964 D148 0.03627 -0.00028 0.00021 -0.00025 -0.00002 0.03625 D149 -3.07763 -0.00030 -0.00001 0.00221 0.00224 -3.07540 D150 -3.11712 -0.00018 0.00028 0.00189 0.00216 -3.11495 D151 0.05217 -0.00019 0.00005 0.00434 0.00442 0.05659 D152 2.51560 -0.00039 -0.00094 -0.03119 -0.03212 2.48347 D153 0.39204 -0.00028 -0.00083 -0.02844 -0.02927 0.36277 D154 -1.68988 -0.00034 -0.00098 -0.03265 -0.03362 -1.72350 D155 -0.65524 -0.00036 -0.00071 -0.03363 -0.03434 -0.68958 D156 -2.77880 -0.00026 -0.00060 -0.03088 -0.03149 -2.81028 D157 1.42247 -0.00032 -0.00074 -0.03509 -0.03584 1.38663 D158 -0.07152 -0.00043 0.00034 0.01536 0.01559 -0.05594 D159 2.06690 0.00117 -0.00005 0.04684 0.04674 2.11364 D160 3.00509 -0.00025 0.00053 0.02216 0.02255 3.02764 D161 -1.13967 0.00135 0.00015 0.05365 0.05371 -1.08596 D162 0.07018 0.00042 -0.00033 -0.01501 -0.01525 0.05494 D163 3.08143 0.00143 0.00066 0.02699 0.02729 3.10873 D164 -3.00457 0.00019 -0.00054 -0.02197 -0.02238 -3.02696 D165 0.00668 0.00121 0.00045 0.02003 0.02016 0.02684 D166 2.94736 -0.00040 -0.00093 -0.03732 -0.03827 2.90909 D167 0.79088 -0.00044 -0.00097 -0.03733 -0.03831 0.75258 D168 -1.24575 -0.00077 -0.00104 -0.04107 -0.04212 -1.28786 D169 -0.26870 -0.00033 -0.00069 -0.03003 -0.03071 -0.29941 D170 -2.42517 -0.00037 -0.00073 -0.03004 -0.03075 -2.45593 D171 1.82139 -0.00070 -0.00079 -0.03378 -0.03457 1.78682 D172 1.61871 0.00125 -0.00031 0.02412 0.02381 1.64252 D173 -1.46867 0.00118 -0.00031 0.02306 0.02274 -1.44593 D174 -1.31017 -0.00016 -0.00175 -0.04239 -0.04414 -1.35431 D175 1.88563 -0.00023 -0.00176 -0.04345 -0.04521 1.84042 D176 0.02718 0.00057 -0.00004 0.01221 0.01217 0.03935 D177 -3.08862 0.00009 0.00014 0.00456 0.00469 -3.08393 D178 3.11158 0.00063 -0.00003 0.01339 0.01336 3.12494 D179 -0.00421 0.00015 0.00014 0.00574 0.00588 0.00166 D180 3.09715 0.00000 -0.00005 -0.00324 -0.00329 3.09386 D181 -0.04259 0.00018 -0.00017 -0.00168 -0.00185 -0.04444 D182 0.00977 -0.00018 -0.00005 -0.00452 -0.00457 0.00520 D183 -3.12997 0.00000 -0.00018 -0.00296 -0.00313 -3.13311 D184 1.15644 -0.00013 0.00076 0.01998 0.02074 1.17718 D185 -0.94021 0.00020 0.00071 0.02133 0.02204 -0.91817 D186 -3.03929 -0.00009 0.00059 0.01556 0.01616 -3.02314 D187 -2.01150 0.00037 0.00058 0.02784 0.02842 -1.98308 D188 2.17503 0.00070 0.00053 0.02919 0.02972 2.20475 D189 0.07595 0.00041 0.00041 0.02342 0.02383 0.09978 D190 3.13470 0.00009 -0.00007 0.00081 0.00074 3.13544 D191 -0.00132 -0.00003 -0.00012 -0.00264 -0.00276 -0.00408 D192 0.01829 -0.00038 0.00010 -0.00665 -0.00656 0.01173 D193 -3.11773 -0.00050 0.00005 -0.01011 -0.01006 -3.12779 D194 -3.14122 -0.00001 0.00004 0.00046 0.00050 -3.14073 D195 0.00108 -0.00006 -0.00000 -0.00154 -0.00155 -0.00047 D196 0.00603 -0.00014 -0.00001 -0.00305 -0.00306 0.00297 D197 -3.13485 -0.00019 -0.00005 -0.00506 -0.00511 -3.13996 D198 -3.13778 0.00002 0.00018 0.00480 0.00499 -3.13279 D199 0.00473 0.00003 0.00010 0.00282 0.00292 0.00765 D200 0.00453 -0.00003 0.00014 0.00280 0.00294 0.00747 D201 -3.13615 -0.00002 0.00006 0.00082 0.00087 -3.13528 D202 -0.00995 0.00008 -0.00007 0.00014 0.00007 -0.00988 D203 3.12981 -0.00010 0.00006 -0.00141 -0.00134 3.12846 D204 3.13254 0.00009 -0.00015 -0.00181 -0.00196 3.13058 D205 -0.01089 -0.00009 -0.00002 -0.00336 -0.00338 -0.01427 D206 -0.75793 -0.00036 -0.00036 -0.02080 -0.02115 -0.77909 D207 -2.86875 -0.00031 -0.00031 -0.01898 -0.01929 -2.88803 D208 1.32419 -0.00046 -0.00036 -0.02184 -0.02219 1.30200 D209 2.38555 -0.00018 -0.00049 -0.01921 -0.01970 2.36585 D210 0.27474 -0.00013 -0.00044 -0.01739 -0.01783 0.25691 D211 -1.81551 -0.00028 -0.00049 -0.02025 -0.02073 -1.83624 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.631371 0.001800 NO RMS Displacement 0.128237 0.001200 NO Predicted change in Energy=-2.913663D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:20:13 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.41D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.780233 -0.137246 -1.096709 2 13 0 2.028443 0.051944 0.858634 3 6 0 -1.061727 2.302748 0.236175 4 6 0 -2.159584 3.089383 0.566083 5 1 0 -3.055363 2.600680 0.939990 6 6 0 -2.170080 4.481904 0.387357 7 1 0 -3.047298 5.050934 0.680257 8 6 0 -1.080949 5.095629 -0.178631 9 1 0 -1.062326 6.169827 -0.335675 10 6 0 0.035324 4.331593 -0.613300 11 6 0 1.118043 5.004444 -1.238040 12 1 0 1.057103 6.082599 -1.352339 13 6 0 2.221753 4.309682 -1.664160 14 1 0 3.068124 4.822373 -2.111220 15 6 0 2.266908 2.915504 -1.499285 16 1 0 3.176299 2.393608 -1.776735 17 6 0 1.209950 2.197233 -0.949372 18 6 0 0.064641 2.899215 -0.434133 19 6 0 -2.164326 0.368977 1.205083 20 6 0 -2.273090 0.592178 2.731255 21 6 0 -2.077120 -0.756918 3.468100 22 1 0 -1.119438 -1.218821 3.222024 23 1 0 -2.885525 -1.457177 3.264808 24 1 0 -2.077170 -0.543870 4.541227 25 6 0 -3.669962 1.113212 3.139649 26 1 0 -3.687038 1.191755 4.230991 27 1 0 -4.458822 0.420535 2.840136 28 1 0 -3.892131 2.107594 2.735428 29 6 0 -1.177226 1.530645 3.273221 30 1 0 -1.233969 2.539252 2.868443 31 1 0 -0.181790 1.129777 3.072410 32 1 0 -1.290344 1.598953 4.359093 33 6 0 -4.000446 -1.287108 0.833470 34 6 0 -5.286889 -0.719252 0.704154 35 6 0 -6.395002 -1.503510 1.039032 36 1 0 -7.387953 -1.069145 0.958441 37 6 0 -6.237855 -2.821660 1.468023 38 1 0 -7.106558 -3.416522 1.734419 39 6 0 -4.963129 -3.374769 1.540860 40 1 0 -4.833198 -4.407699 1.854239 41 6 0 -3.823607 -2.629598 1.205307 42 6 0 -5.486936 0.680099 0.180195 43 1 0 -4.828399 1.406186 0.661082 44 1 0 -6.519994 0.999507 0.340324 45 1 0 -5.276241 0.728515 -0.894663 46 6 0 -2.474917 -3.301813 1.218771 47 1 0 -2.398963 -3.985127 2.069651 48 1 0 -1.646668 -2.593935 1.271134 49 1 0 -2.338813 -3.887735 0.302739 50 6 0 2.384276 0.167035 -1.472485 51 53 0 -2.683988 1.305426 -2.939104 52 53 0 -0.958232 -2.332717 -1.978205 53 53 0 1.270141 -2.096913 1.893950 54 53 0 2.765163 1.785712 2.500794 55 7 0 -1.161510 0.895800 0.407011 56 7 0 -2.883521 -0.471239 0.471025 57 7 0 1.347356 0.783856 -0.787162 58 7 0 3.198733 -0.447302 -0.633072 59 6 0 2.491007 0.150758 -2.968384 60 1 0 3.483493 -0.174806 -3.284173 61 1 0 2.253048 1.130601 -3.386379 62 1 0 1.738160 -0.555160 -3.342317 63 6 0 4.356393 -1.222257 -0.958569 64 6 0 4.260521 -2.540966 -1.439473 65 6 0 2.936853 -3.207120 -1.690698 66 6 0 5.450737 -3.244989 -1.664008 67 1 0 5.389048 -4.266505 -2.029953 68 6 0 6.693310 -2.663018 -1.425805 69 1 0 7.602831 -3.227962 -1.607924 70 6 0 6.765297 -1.353503 -0.954763 71 1 0 7.731230 -0.889101 -0.774074 72 6 0 5.603684 -0.614717 -0.707925 73 6 0 5.698000 0.795071 -0.182378 74 1 0 5.017896 1.474705 -0.702908 75 1 0 6.716832 1.174930 -0.295256 76 1 0 5.433909 0.843963 0.880982 77 1 0 2.399206 -2.745672 -2.522145 78 1 0 2.282975 -3.150905 -0.813653 79 1 0 3.087160 -4.259600 -1.943989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0561809 0.0377870 0.0353249 Leave Link 202 at Sun Oct 29 05:20:14 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5543.0121824754 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2669077041 Hartrees. Nuclear repulsion after empirical dispersion term = 5542.7452747712 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:20:14 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28845 LenP2D= 84782. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.35D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 779 780 780 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:20:17 2023, MaxMem= 1073741824 cpu: 24.4 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:20:17 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.018400 -0.000513 -0.002517 Ang= -2.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.96620029156 Leave Link 401 at Sun Oct 29 05:20:25 2023, MaxMem= 1073741824 cpu: 65.9 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.22644656813 DIIS: error= 4.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.22644656813 IErMin= 1 ErrMin= 4.52D-03 ErrMax= 4.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 2.42D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.518 Goal= None Shift= 0.000 GapD= 0.518 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.72D-04 MaxDP=1.72D-02 OVMax= 2.54D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.72D-04 CP: 9.99D-01 E= -2029.27325552590 Delta-E= -0.046808957771 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27325552590 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 6.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 2.42D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.692D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.688D-01 0.107D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=3.05D-03 DE=-4.68D-02 OVMax= 7.34D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.15D-05 CP: 9.99D-01 1.07D+00 E= -2029.27351581829 Delta-E= -0.000260292387 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.27351581829 IErMin= 3 ErrMin= 4.12D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 3.30D-01 WtEn= 6.70D-01 Coeff-Com: -0.473D-01 0.647D+00 0.400D+00 Coeff-En: 0.000D+00 0.254D+00 0.746D+00 Coeff: -0.156D-01 0.384D+00 0.632D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.32D-05 MaxDP=4.17D-03 DE=-2.60D-04 OVMax= 1.08D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.06D-05 CP: 9.99D-01 1.09D+00 2.19D-01 E= -2029.27339961461 Delta-E= 0.000116203678 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2029.27351581829 IErMin= 3 ErrMin= 4.12D-04 ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.167D-01 0.198D+00 0.479D+00 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: -0.498D-02 0.590D-01 0.524D+00 0.422D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=2.57D-03 DE= 1.16D-04 OVMax= 6.82D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 9.99D-01 1.09D+00 5.91D-01 4.27D-01 E= -2029.27393434591 Delta-E= -0.000534731300 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27393434591 IErMin= 5 ErrMin= 7.40D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 3.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.176D-01 0.300D+00 0.263D+00 0.422D+00 Coeff: -0.287D-02 0.176D-01 0.300D+00 0.263D+00 0.422D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=5.36D-04 DE=-5.35D-04 OVMax= 1.58D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27399625345 Delta-E= -0.000061907537 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27399625345 IErMin= 1 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=5.36D-04 DE=-6.19D-05 OVMax= 1.27D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 E= -2029.27401812396 Delta-E= -0.000021870519 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27401812396 IErMin= 2 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D+00 0.815D+00 Coeff: 0.185D+00 0.815D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=6.31D-04 DE=-2.19D-05 OVMax= 2.51D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.58D-06 CP: 1.00D+00 1.01D+00 E= -2029.27400703504 Delta-E= 0.000011088922 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27401812396 IErMin= 2 ErrMin= 7.02D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 4.91D-06 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: -0.837D-04 0.636D+00 0.364D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.396D-04 0.666D+00 0.334D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=3.59D-04 DE= 1.11D-05 OVMax= 1.55D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.01D+00 4.34D-01 E= -2029.27402328545 Delta-E= -0.000016250407 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27402328545 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.424D+00 0.210D+00 0.369D+00 Coeff: -0.355D-02 0.424D+00 0.210D+00 0.369D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=5.85D-05 DE=-1.63D-05 OVMax= 1.70D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.01D+00 3.73D-01 4.23D-01 E= -2029.27402363776 Delta-E= -0.000000352311 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27402363776 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 3.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.207D+00 0.998D-01 0.211D+00 0.485D+00 Coeff: -0.201D-02 0.207D+00 0.998D-01 0.211D+00 0.485D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=8.71D-06 DE=-3.52D-07 OVMax= 1.85D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.01D+00 3.74D-01 4.46D-01 7.43D-01 E= -2029.27402364309 Delta-E= -0.000000005334 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27402364309 IErMin= 6 ErrMin= 7.98D-07 ErrMax= 7.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-03 0.948D-01 0.451D-01 0.103D+00 0.301D+00 0.457D+00 Coeff: -0.970D-03 0.948D-01 0.451D-01 0.103D+00 0.301D+00 0.457D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=2.99D-06 DE=-5.33D-09 OVMax= 6.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.01D+00 3.74D-01 4.50D-01 7.56D-01 CP: 7.97D-01 E= -2029.27402364364 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27402364364 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.217D-01 0.101D-01 0.258D-01 0.951D-01 0.268D+00 Coeff-Com: 0.580D+00 Coeff: -0.239D-03 0.217D-01 0.101D-01 0.258D-01 0.951D-01 0.268D+00 Coeff: 0.580D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.23D-06 DE=-5.46D-10 OVMax= 2.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.01D+00 3.74D-01 4.51D-01 7.60D-01 CP: 8.30D-01 7.77D-01 E= -2029.27402364374 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27402364374 IErMin= 8 ErrMin= 6.69D-08 ErrMax= 6.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-05-0.160D-02-0.936D-03-0.237D-03 0.935D-02 0.893D-01 Coeff-Com: 0.349D+00 0.555D+00 Coeff: 0.630D-05-0.160D-02-0.936D-03-0.237D-03 0.935D-02 0.893D-01 Coeff: 0.349D+00 0.555D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=4.72D-07 DE=-9.55D-11 OVMax= 9.62D-07 SCF Done: E(RB3LYP) = -2029.27402364 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0226 KE= 1.984427877451D+03 PE=-1.580158692372D+04 EE= 6.245139747854D+03 Leave Link 502 at Sun Oct 29 05:24:28 2023, MaxMem= 1073741824 cpu: 1936.7 elap: 242.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28845 LenP2D= 84782. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:24:31 2023, MaxMem= 1073741824 cpu: 16.8 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:24:31 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:26:00 2023, MaxMem= 1073741824 cpu: 711.3 elap: 89.1 (Enter /opt/g16/l716.exe) Dipole = 1.57928838D-01 4.24331705D-01 1.44859533D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001709099 -0.001598921 -0.002003011 2 13 -0.001049866 -0.001347490 0.002685710 3 6 -0.000387444 0.001039241 0.002896091 4 6 0.000324152 -0.001445208 -0.000745715 5 1 -0.003401661 0.001857872 0.000740609 6 6 -0.001532417 0.000226069 -0.000007980 7 1 -0.000536847 0.000164712 0.000268675 8 6 -0.000354660 -0.000734514 0.000566945 9 1 0.000000759 -0.000271281 -0.000191047 10 6 0.000400725 0.000623225 0.000082572 11 6 -0.000125978 -0.000100199 -0.000335971 12 1 -0.000095235 -0.000347597 0.000111032 13 6 0.001822224 0.000857478 -0.000393601 14 1 0.000403895 0.000009688 -0.000227261 15 6 0.000784867 -0.000376262 -0.000837684 16 1 0.000831451 0.000731656 -0.000197098 17 6 0.001804734 -0.000455850 -0.002718569 18 6 0.000765094 0.000568461 -0.000666191 19 6 -0.003043956 -0.005363132 -0.004880285 20 6 0.001985711 0.001806438 -0.001315538 21 6 -0.000348486 -0.001789756 0.001728132 22 1 0.001822240 0.000174882 0.000222332 23 1 -0.000003881 -0.000883626 0.000585841 24 1 0.000220066 -0.000505738 0.000291142 25 6 0.000181921 0.002329778 0.000712167 26 1 0.000732346 0.000411275 0.000326986 27 1 -0.000265591 0.001173123 -0.000562435 28 1 -0.000997200 -0.002219049 -0.000684205 29 6 0.000972323 -0.000134246 0.002514186 30 1 -0.000244655 0.000533383 0.000747172 31 1 0.001047203 0.001192461 0.000124916 32 1 0.000077982 -0.000358474 0.000332197 33 6 -0.000452697 0.001546130 -0.001205848 34 6 0.000758029 -0.001485396 -0.000370158 35 6 -0.000968213 -0.000258410 -0.000374123 36 1 -0.000419875 -0.000448943 0.000054019 37 6 -0.001168778 0.000470071 0.000020713 38 1 -0.000187074 0.000226478 0.000109928 39 6 0.000545671 0.000171626 0.000732630 40 1 0.000323024 0.000510821 0.000250897 41 6 0.000775422 -0.001016559 -0.000069753 42 6 -0.000217956 -0.000251089 0.000668141 43 1 0.000972134 -0.000277909 0.000338287 44 1 -0.000523946 0.000344534 0.000566363 45 1 -0.000092403 0.000305805 -0.000630615 46 6 0.000157829 0.000620358 -0.001161281 47 1 -0.000733944 0.000081170 -0.000151970 48 1 0.002084427 -0.002030982 -0.000017618 49 1 -0.000059726 0.000388726 -0.001857714 50 6 -0.000796080 -0.000207094 -0.000157703 51 53 0.000299892 0.001268543 0.000041589 52 53 -0.005255933 0.000203957 0.002706934 53 53 -0.000208203 -0.001182781 -0.000435122 54 53 -0.001576366 0.001496835 0.000113997 55 7 0.000112374 0.002262299 0.002052075 56 7 0.000670877 0.000614996 0.000556924 57 7 -0.007421347 0.001215864 -0.000608044 58 7 0.006971356 -0.000281316 0.002206147 59 6 0.001792987 -0.001104087 -0.002534934 60 1 0.000318230 0.000157233 0.000153546 61 1 0.000035559 -0.001867426 -0.000404883 62 1 -0.001284984 -0.000313926 -0.000459044 63 6 -0.000869688 0.001189215 0.000029639 64 6 -0.001213507 0.000273445 -0.001165440 65 6 0.001544392 -0.000137235 -0.001369879 66 6 -0.000272114 0.000771437 0.000320044 67 1 -0.000152566 0.000558652 -0.000285602 68 6 0.000745665 0.000458104 0.000081120 69 1 0.000246142 0.000157505 -0.000107237 70 6 0.000649487 -0.000194971 0.000509201 71 1 0.000495950 -0.000408025 -0.000003742 72 6 -0.000403184 -0.000758005 0.000844986 73 6 -0.000260920 -0.000587395 -0.000634867 74 1 -0.000482245 0.000271446 -0.000205815 75 1 0.000552087 0.000182846 -0.000539949 76 1 -0.000089518 0.000355228 0.001066892 77 1 0.001408496 0.000796935 0.000891146 78 1 -0.000660300 -0.000168215 0.001847096 79 1 0.000812619 0.000311103 -0.000581084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007421347 RMS 0.001326062 Leave Link 716 at Sun Oct 29 05:26:00 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010245906 RMS 0.002198934 Search for a local minimum. Step number 9 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21989D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 9 8 DE= 8.52D-04 DEPred=-2.91D-03 R=-2.92D-01 Trust test=-2.92D-01 RLast= 3.93D-01 DXMaxT set to 5.30D-02 ITU= -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00300 0.00345 0.00358 0.00632 Eigenvalues --- 0.00877 0.00894 0.00929 0.00995 0.01191 Eigenvalues --- 0.01254 0.01344 0.01428 0.01477 0.01512 Eigenvalues --- 0.01513 0.01521 0.01548 0.01555 0.01568 Eigenvalues --- 0.01643 0.01658 0.01686 0.01702 0.01724 Eigenvalues --- 0.01741 0.01767 0.01826 0.01912 0.01929 Eigenvalues --- 0.01975 0.02009 0.02026 0.02027 0.02040 Eigenvalues --- 0.02079 0.02089 0.02094 0.02101 0.02105 Eigenvalues --- 0.02108 0.02124 0.02127 0.02145 0.02148 Eigenvalues --- 0.02154 0.02167 0.02270 0.02282 0.03104 Eigenvalues --- 0.03660 0.04517 0.05073 0.05182 0.05240 Eigenvalues --- 0.05295 0.05473 0.05733 0.05772 0.05792 Eigenvalues --- 0.05858 0.05911 0.06150 0.07043 0.07105 Eigenvalues --- 0.07149 0.07186 0.07200 0.07293 0.07327 Eigenvalues --- 0.07353 0.07415 0.07457 0.07512 0.07960 Eigenvalues --- 0.08248 0.08539 0.08750 0.08921 0.09195 Eigenvalues --- 0.10440 0.11789 0.12793 0.14048 0.14732 Eigenvalues --- 0.14845 0.15343 0.15830 0.15872 0.15955 Eigenvalues --- 0.15987 0.15988 0.15991 0.15993 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16061 0.16932 0.17470 0.17565 Eigenvalues --- 0.18512 0.19100 0.20203 0.20320 0.22030 Eigenvalues --- 0.22044 0.22113 0.22193 0.22766 0.23230 Eigenvalues --- 0.23448 0.23469 0.23695 0.24013 0.24412 Eigenvalues --- 0.24709 0.24766 0.24795 0.24839 0.24882 Eigenvalues --- 0.24910 0.24944 0.24975 0.24987 0.25002 Eigenvalues --- 0.25193 0.27820 0.28686 0.28854 0.29134 Eigenvalues --- 0.29616 0.30140 0.31982 0.32668 0.32832 Eigenvalues --- 0.32944 0.32971 0.33069 0.33227 0.33290 Eigenvalues --- 0.33369 0.33500 0.33586 0.33587 0.33688 Eigenvalues --- 0.33719 0.33804 0.33845 0.33924 0.33956 Eigenvalues --- 0.33969 0.33981 0.34000 0.34003 0.34035 Eigenvalues --- 0.34055 0.34101 0.34167 0.34234 0.34521 Eigenvalues --- 0.34660 0.34810 0.34817 0.34819 0.34823 Eigenvalues --- 0.34916 0.34951 0.34967 0.34977 0.35039 Eigenvalues --- 0.35072 0.35163 0.35424 0.35796 0.37103 Eigenvalues --- 0.37421 0.37864 0.39723 0.39999 0.40316 Eigenvalues --- 0.40464 0.40572 0.40847 0.41088 0.41157 Eigenvalues --- 0.41190 0.42306 0.42538 0.42861 0.43250 Eigenvalues --- 0.43762 0.44219 0.45169 0.45243 0.45290 Eigenvalues --- 0.45600 0.45882 0.46187 0.46241 0.46444 Eigenvalues --- 0.49952 0.49994 0.53299 0.55612 0.70573 Eigenvalues --- 2.61543 RFO step: Lambda=-4.73294867D-03 EMin= 2.50131690D-03 Quartic linear search produced a step of -0.60360. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.10438142 RMS(Int)= 0.00126244 Iteration 2 RMS(Cart)= 0.00458537 RMS(Int)= 0.00004795 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00004794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004794 ITry= 1 IFail=0 DXMaxC= 4.50D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74035 0.00089 -0.00191 0.00347 0.00156 4.74191 R2 4.73293 0.00251 0.00406 0.00142 0.00548 4.73841 R3 3.64045 -0.00134 0.00484 -0.00394 0.00091 3.64136 R4 3.67725 0.00216 0.00347 -0.00172 0.00175 3.67900 R5 4.72979 0.00113 0.00027 0.00420 0.00447 4.73426 R6 4.72257 0.00142 -0.00079 0.00282 0.00203 4.72460 R7 3.63900 0.00071 0.00250 -0.00227 0.00029 3.63929 R8 3.70503 -0.00335 0.00440 -0.00458 -0.00024 3.70479 R9 2.62728 -0.00219 -0.00484 0.00300 -0.00184 2.62544 R10 2.72133 -0.00450 -0.00336 0.00111 -0.00223 2.71910 R11 2.68490 0.00196 0.00241 -0.00072 0.00169 2.68659 R12 2.05369 -0.00390 -0.00785 0.00375 -0.00410 2.04959 R13 2.65314 0.00104 -0.00058 0.00077 0.00018 2.65332 R14 2.05198 -0.00042 -0.00118 0.00069 -0.00048 2.05150 R15 2.59327 -0.00092 -0.00147 0.00072 -0.00076 2.59251 R16 2.05182 -0.00029 -0.00115 0.00081 -0.00034 2.05148 R17 2.68498 -0.00251 -0.00289 0.00079 -0.00210 2.68288 R18 2.68269 -0.00167 -0.00281 0.00144 -0.00137 2.68132 R19 2.72846 -0.00201 0.00120 -0.00166 -0.00042 2.72804 R20 2.05207 -0.00034 -0.00123 0.00085 -0.00038 2.05168 R21 2.59275 -0.00103 -0.00104 0.00052 -0.00053 2.59221 R22 2.05195 -0.00040 -0.00114 0.00064 -0.00050 2.05145 R23 2.65435 0.00140 -0.00086 0.00107 0.00019 2.65454 R24 2.04959 -0.00110 -0.00182 0.00139 -0.00043 2.04915 R25 2.62901 -0.00135 -0.00058 -0.00099 -0.00157 2.62744 R26 2.71883 -0.00390 -0.00551 0.00281 -0.00269 2.71614 R27 2.70094 0.00035 -0.00065 -0.00056 -0.00120 2.69973 R28 2.92197 -0.00441 0.00410 -0.00602 -0.00193 2.92004 R29 2.61855 0.00360 -0.00062 0.00186 0.00125 2.61980 R30 2.50846 -0.00008 -0.00599 0.00359 -0.00242 2.50604 R31 2.92841 0.00113 -0.00363 0.00386 0.00023 2.92864 R32 2.92115 0.00031 0.00238 -0.00110 0.00128 2.92243 R33 2.91249 -0.00192 -0.00390 0.00297 -0.00092 2.91156 R34 2.06237 -0.00162 -0.00362 0.00223 -0.00139 2.06097 R35 2.05729 0.00067 -0.00219 0.00225 0.00006 2.05735 R36 2.06749 -0.00038 -0.00024 -0.00006 -0.00030 2.06719 R37 2.06792 -0.00030 -0.00052 0.00021 -0.00031 2.06762 R38 2.06301 -0.00109 -0.00158 0.00116 -0.00042 2.06259 R39 2.07143 -0.00247 -0.00636 0.00340 -0.00296 2.06846 R40 2.05655 0.00075 -0.00022 0.00016 -0.00006 2.05649 R41 2.06310 -0.00137 -0.00273 0.00173 -0.00100 2.06210 R42 2.06714 -0.00034 -0.00031 0.00004 -0.00027 2.06686 R43 2.66854 -0.00009 -0.00006 -0.00077 -0.00083 2.66771 R44 2.65358 0.00282 -0.00028 0.00116 0.00088 2.65446 R45 2.70206 0.00201 0.00329 -0.00260 0.00069 2.70276 R46 2.64232 -0.00148 -0.00162 0.00073 -0.00089 2.64143 R47 2.84888 0.00044 0.00298 -0.00204 0.00094 2.84982 R48 2.05374 -0.00056 -0.00115 0.00063 -0.00052 2.05323 R49 2.63632 -0.00197 -0.00263 0.00150 -0.00113 2.63519 R50 2.05231 -0.00030 -0.00112 0.00072 -0.00040 2.05191 R51 2.62948 -0.00208 -0.00197 0.00093 -0.00104 2.62844 R52 2.05454 -0.00059 -0.00132 0.00077 -0.00055 2.05399 R53 2.64992 -0.00060 -0.00177 0.00118 -0.00059 2.64934 R54 2.84780 -0.00088 0.00126 -0.00082 0.00045 2.84825 R55 2.06329 -0.00092 -0.00238 0.00212 -0.00026 2.06303 R56 2.06566 -0.00048 -0.00125 0.00071 -0.00054 2.06513 R57 2.07186 -0.00058 -0.00315 0.00202 -0.00113 2.07074 R58 2.06723 0.00012 -0.00084 0.00068 -0.00016 2.06706 R59 2.06130 -0.00290 -0.00538 0.00276 -0.00262 2.05868 R60 2.07090 -0.00177 -0.00335 0.00175 -0.00160 2.06931 R61 2.62212 -0.00369 -0.00850 0.00442 -0.00404 2.61808 R62 2.49656 -0.00886 -0.01228 0.00779 -0.00454 2.49202 R63 2.83419 -0.00331 -0.00624 0.00368 -0.00255 2.83164 R64 2.70348 -0.00315 -0.00061 -0.00014 -0.00074 2.70274 R65 2.06209 -0.00029 -0.00161 0.00102 -0.00058 2.06151 R66 2.06269 -0.00183 -0.00328 0.00176 -0.00152 2.06117 R67 2.07433 -0.00085 -0.00561 0.00382 -0.00179 2.07254 R68 2.65871 -0.00233 -0.00081 0.00004 -0.00077 2.65794 R69 2.66422 -0.00090 -0.00228 0.00132 -0.00096 2.66326 R70 2.84024 0.00253 0.00386 -0.00239 0.00146 2.84170 R71 2.64742 -0.00120 -0.00182 0.00108 -0.00074 2.64668 R72 2.06431 0.00171 -0.00113 0.00134 0.00022 2.06452 R73 2.07003 -0.00188 -0.00460 0.00217 -0.00243 2.06760 R74 2.06531 -0.00055 -0.00147 0.00091 -0.00055 2.06476 R75 2.05383 -0.00063 -0.00130 0.00072 -0.00058 2.05324 R76 2.63169 -0.00080 -0.00150 0.00080 -0.00069 2.63100 R77 2.05238 -0.00031 -0.00115 0.00074 -0.00040 2.05198 R78 2.63337 -0.00044 -0.00166 0.00095 -0.00071 2.63266 R79 2.05394 -0.00061 -0.00119 0.00065 -0.00054 2.05340 R80 2.64297 -0.00080 -0.00173 0.00099 -0.00074 2.64223 R81 2.84879 0.00034 0.00211 -0.00123 0.00089 2.84967 R82 2.06612 -0.00022 -0.00096 0.00064 -0.00032 2.06580 R83 2.06582 -0.00051 -0.00126 0.00070 -0.00056 2.06526 R84 2.07257 -0.00105 -0.00332 0.00217 -0.00115 2.07141 A1 1.94323 0.00039 -0.00584 0.00466 -0.00119 1.94204 A2 1.96125 -0.00172 0.01149 -0.01259 -0.00110 1.96015 A3 2.07849 -0.00101 -0.00721 0.00609 -0.00117 2.07733 A4 2.26449 -0.00186 -0.00569 0.00388 -0.00188 2.26262 A5 1.89566 0.00463 0.00815 -0.00089 0.00724 1.90290 A6 1.20817 0.00092 -0.00072 0.00105 0.00034 1.20851 A7 1.99669 0.00094 -0.00891 0.00778 -0.00110 1.99558 A8 2.18058 0.00011 -0.00147 0.00173 0.00021 2.18079 A9 1.85141 -0.00159 0.00379 -0.00047 0.00336 1.85477 A10 1.98470 0.00042 0.01340 -0.01191 0.00154 1.98624 A11 2.09514 0.00047 -0.00193 -0.00076 -0.00276 2.09238 A12 1.22137 -0.00178 -0.00455 0.00269 -0.00186 1.21951 A13 2.08718 -0.00156 -0.00427 0.00166 -0.00244 2.08474 A14 2.06724 0.00890 0.00860 -0.00071 0.00794 2.07518 A15 2.11889 -0.00729 -0.00194 -0.00256 -0.00443 2.11446 A16 2.06928 0.00037 -0.00243 0.00208 -0.00036 2.06892 A17 2.13753 -0.00059 0.00424 -0.00352 0.00075 2.13828 A18 2.07562 0.00027 -0.00168 0.00147 -0.00023 2.07539 A19 2.08456 0.00003 -0.00097 0.00088 -0.00010 2.08446 A20 2.08305 0.00088 0.00033 0.00078 0.00112 2.08417 A21 2.11536 -0.00092 0.00065 -0.00172 -0.00107 2.11429 A22 2.11264 0.00045 0.00187 -0.00120 0.00066 2.11330 A23 2.10507 -0.00112 -0.00211 0.00074 -0.00134 2.10373 A24 2.06495 0.00063 0.00035 0.00030 0.00064 2.06559 A25 2.07027 0.00161 0.00026 0.00097 0.00117 2.07144 A26 2.10768 -0.00100 -0.00052 -0.00029 -0.00077 2.10692 A27 2.10520 -0.00062 0.00025 -0.00071 -0.00045 2.10475 A28 2.06474 0.00064 -0.00028 0.00070 0.00041 2.06515 A29 2.10622 -0.00102 -0.00134 0.00067 -0.00065 2.10557 A30 2.11206 0.00041 0.00166 -0.00131 0.00034 2.11239 A31 2.11275 -0.00067 0.00041 -0.00106 -0.00065 2.11210 A32 2.08520 0.00090 -0.00032 0.00119 0.00087 2.08607 A33 2.08509 -0.00022 -0.00008 -0.00012 -0.00020 2.08488 A34 2.06524 0.00018 -0.00167 0.00263 0.00095 2.06619 A35 2.13463 -0.00084 0.00260 -0.00313 -0.00052 2.13411 A36 2.08253 0.00064 -0.00098 0.00047 -0.00051 2.08202 A37 2.08798 -0.00101 -0.00268 0.00284 0.00023 2.08821 A38 2.07415 0.00717 0.00804 -0.00481 0.00323 2.07739 A39 2.11574 -0.00588 -0.00403 0.00181 -0.00220 2.11354 A40 2.04068 0.00329 0.00397 -0.00074 0.00326 2.04394 A41 2.19844 -0.00597 -0.00646 0.00173 -0.00483 2.19362 A42 2.04403 0.00266 0.00241 -0.00105 0.00135 2.04537 A43 2.17062 0.00333 -0.00908 0.01415 0.00513 2.17574 A44 2.21315 -0.00347 0.00590 -0.01076 -0.00489 2.20826 A45 1.89047 0.00025 0.00525 -0.00296 0.00230 1.89277 A46 1.91214 -0.00270 0.00949 -0.01327 -0.00386 1.90829 A47 1.95302 0.00186 0.00189 -0.00314 -0.00114 1.95188 A48 1.96597 -0.00120 -0.01922 0.01411 -0.00506 1.96090 A49 1.85677 0.00046 -0.00186 0.00372 0.00189 1.85867 A50 1.84729 0.00375 0.01007 -0.00206 0.00793 1.85522 A51 1.92238 -0.00200 0.00111 -0.00012 0.00104 1.92342 A52 1.95220 -0.00007 -0.00084 -0.00011 -0.00096 1.95124 A53 1.95766 0.00011 0.00062 -0.00069 -0.00008 1.95758 A54 1.87219 0.00077 -0.00078 0.00195 0.00118 1.87337 A55 1.91481 -0.00062 -0.00086 -0.00082 -0.00168 1.91313 A56 1.87928 0.00005 0.00027 0.00063 0.00089 1.88018 A57 1.88428 -0.00022 0.00170 -0.00086 0.00084 1.88512 A58 1.87735 0.00122 -0.00253 0.00397 0.00145 1.87880 A59 1.94618 0.00115 -0.00176 0.00186 0.00010 1.94628 A60 1.97305 -0.00128 0.00710 -0.00636 0.00074 1.97379 A61 1.88376 -0.00077 0.00121 -0.00081 0.00041 1.88416 A62 1.87496 -0.00024 -0.00196 0.00106 -0.00091 1.87405 A63 1.90494 -0.00011 -0.00229 0.00052 -0.00177 1.90317 A64 1.97846 -0.00024 -0.00507 0.00433 -0.00072 1.97774 A65 1.93912 0.00064 -0.00103 0.00141 0.00039 1.93951 A66 1.88974 -0.00035 0.00230 -0.00248 -0.00018 1.88956 A67 1.89592 -0.00053 -0.00218 0.00045 -0.00170 1.89422 A68 1.88174 0.00043 0.00339 -0.00220 0.00118 1.88292 A69 1.87528 0.00007 0.00316 -0.00197 0.00118 1.87647 A70 2.12166 -0.00198 -0.00104 0.00070 -0.00033 2.12133 A71 2.04761 -0.00425 -0.00640 0.00223 -0.00416 2.04345 A72 2.11094 0.00623 0.00679 -0.00227 0.00454 2.11548 A73 2.06517 0.00102 0.00026 0.00019 0.00045 2.06562 A74 2.12466 -0.00075 0.00134 -0.00248 -0.00113 2.12353 A75 2.09290 -0.00029 -0.00181 0.00246 0.00067 2.09357 A76 2.07389 0.00001 -0.00072 0.00071 -0.00001 2.07388 A77 2.11102 0.00039 0.00088 -0.00066 0.00022 2.11124 A78 2.09827 -0.00040 -0.00017 -0.00005 -0.00021 2.09806 A79 2.09770 -0.00016 0.00063 -0.00061 0.00002 2.09772 A80 2.08849 0.00014 -0.00156 0.00133 -0.00023 2.08825 A81 2.09695 0.00002 0.00090 -0.00068 0.00022 2.09717 A82 2.09697 -0.00058 -0.00052 0.00003 -0.00048 2.09648 A83 2.11845 0.00067 0.00235 -0.00163 0.00072 2.11917 A84 2.06772 -0.00008 -0.00184 0.00162 -0.00023 2.06749 A85 2.05903 -0.00020 -0.00118 0.00067 -0.00052 2.05852 A86 2.14305 0.00315 0.00382 -0.00151 0.00231 2.14536 A87 2.08069 -0.00293 -0.00261 0.00088 -0.00172 2.07897 A88 1.96510 0.00028 0.00268 -0.00242 0.00026 1.96536 A89 1.92381 0.00078 -0.00105 0.00174 0.00069 1.92450 A90 1.93502 0.00020 0.00142 -0.00097 0.00046 1.93547 A91 1.88722 -0.00057 0.00059 -0.00068 -0.00009 1.88713 A92 1.86138 -0.00031 -0.00209 0.00133 -0.00076 1.86062 A93 1.88844 -0.00047 -0.00175 0.00110 -0.00065 1.88779 A94 1.92593 0.00062 0.00022 0.00054 0.00076 1.92669 A95 1.97197 -0.00001 0.00087 -0.00042 0.00045 1.97242 A96 1.92003 0.00068 0.00207 -0.00121 0.00085 1.92088 A97 1.89158 -0.00064 0.00075 -0.00131 -0.00056 1.89101 A98 1.88344 -0.00058 -0.00043 -0.00009 -0.00051 1.88293 A99 1.86794 -0.00015 -0.00365 0.00254 -0.00111 1.86684 A100 1.93221 0.00232 0.00509 -0.00404 0.00102 1.93323 A101 2.15391 0.00067 -0.00257 0.00328 0.00070 2.15461 A102 2.19544 -0.00308 -0.00276 0.00035 -0.00242 2.19302 A103 2.04848 0.00478 -0.01241 0.01067 -0.00189 2.04659 A104 1.58405 -0.00041 -0.00327 0.00160 -0.00165 1.58240 A105 2.09043 -0.00142 0.00533 0.00346 0.00891 2.09934 A106 1.60050 -0.00077 -0.00136 0.00031 -0.00101 1.59949 A107 2.41139 0.00350 -0.00638 0.00965 0.00331 2.41470 A108 2.27079 -0.00273 0.00719 -0.00950 -0.00225 2.26853 A109 2.10232 -0.00027 -0.01808 0.01565 -0.00258 2.09975 A110 1.55965 -0.00172 -0.00072 0.00101 0.00031 1.55995 A111 2.04359 0.00601 0.00872 -0.00119 0.00760 2.05119 A112 1.56782 0.00120 -0.00061 0.00112 0.00062 1.56844 A113 2.48824 0.00342 -0.00596 0.00701 0.00128 2.48953 A114 2.22206 -0.00470 0.00299 -0.00616 -0.00285 2.21921 A115 1.93543 0.00024 0.00070 -0.00057 0.00013 1.93555 A116 1.93552 0.00053 -0.00124 0.00106 -0.00017 1.93535 A117 1.87333 -0.00041 -0.00013 -0.00062 -0.00075 1.87258 A118 1.93401 -0.00012 0.00028 0.00016 0.00044 1.93446 A119 1.91064 -0.00045 0.00164 -0.00193 -0.00028 1.91036 A120 1.87268 0.00017 -0.00130 0.00190 0.00061 1.87329 A121 2.12981 -0.00795 -0.00228 0.00032 -0.00196 2.12785 A122 2.02865 0.00619 0.00067 0.00042 0.00110 2.02974 A123 2.12346 0.00178 0.00157 -0.00062 0.00095 2.12442 A124 2.13244 -0.00307 0.00076 -0.00144 -0.00068 2.13175 A125 2.05772 -0.00017 -0.00139 0.00081 -0.00057 2.05715 A126 2.09288 0.00325 0.00054 0.00076 0.00131 2.09419 A127 1.95353 0.00038 0.00409 -0.00332 0.00077 1.95430 A128 1.94887 0.00031 0.00039 -0.00001 0.00038 1.94925 A129 1.92244 0.00095 -0.00115 0.00193 0.00079 1.92322 A130 1.86913 -0.00076 -0.00181 0.00030 -0.00151 1.86762 A131 1.87348 -0.00022 0.00070 -0.00008 0.00063 1.87411 A132 1.89344 -0.00076 -0.00241 0.00125 -0.00116 1.89228 A133 2.06925 0.00045 -0.00102 0.00096 -0.00006 2.06919 A134 2.11837 -0.00066 0.00086 -0.00078 0.00009 2.11846 A135 2.09556 0.00021 0.00015 -0.00018 -0.00003 2.09554 A136 2.09572 -0.00019 0.00054 -0.00047 0.00007 2.09579 A137 2.09049 0.00042 -0.00083 0.00081 -0.00002 2.09046 A138 2.09698 -0.00023 0.00029 -0.00034 -0.00005 2.09693 A139 2.09858 -0.00025 -0.00018 0.00000 -0.00018 2.09840 A140 2.10964 0.00026 0.00119 -0.00088 0.00031 2.10995 A141 2.07496 -0.00001 -0.00101 0.00087 -0.00014 2.07483 A142 2.06665 -0.00162 -0.00141 0.00066 -0.00075 2.06590 A143 2.11802 0.00111 0.00073 -0.00058 0.00014 2.11817 A144 2.09850 0.00051 0.00068 -0.00008 0.00060 2.09910 A145 1.95673 0.00049 0.00161 -0.00102 0.00058 1.95731 A146 1.92545 0.00058 -0.00097 0.00138 0.00041 1.92586 A147 1.94403 0.00026 0.00134 -0.00086 0.00048 1.94451 A148 1.89081 -0.00052 0.00056 -0.00084 -0.00027 1.89053 A149 1.85886 -0.00042 -0.00109 0.00046 -0.00063 1.85824 A150 1.88498 -0.00048 -0.00158 0.00091 -0.00067 1.88431 D1 -0.18309 -0.00002 -0.00436 -0.00266 -0.00697 -0.19006 D2 1.98943 -0.00018 -0.00458 0.00643 0.00184 1.99127 D3 2.41142 -0.00696 -0.00524 -0.01121 -0.01642 2.39501 D4 -1.69924 -0.00712 -0.00545 -0.00211 -0.00761 -1.70685 D5 -2.17212 0.00044 0.00652 -0.01262 -0.00603 -2.17815 D6 0.00040 0.00027 0.00630 -0.00353 0.00278 0.00318 D7 -1.82882 0.00104 -0.02142 0.01942 -0.00207 -1.83089 D8 1.34709 0.00090 -0.00817 0.00452 -0.00358 1.34351 D9 2.20617 -0.00320 -0.01465 0.00822 -0.00648 2.19969 D10 -0.90111 -0.00333 -0.00141 -0.00669 -0.00799 -0.90910 D11 -0.00042 -0.00029 -0.00660 0.00369 -0.00291 -0.00333 D12 -3.10770 -0.00043 0.00664 -0.01122 -0.00442 -3.11212 D13 2.52502 -0.00313 -0.00008 -0.01210 -0.01215 2.51287 D14 -1.63848 0.00288 0.00381 -0.00744 -0.00365 -1.64213 D15 -0.07581 -0.00646 -0.00420 -0.00906 -0.01320 -0.08900 D16 2.04388 -0.00045 -0.00030 -0.00440 -0.00469 2.03919 D17 -2.08217 -0.00634 0.00210 -0.01142 -0.00924 -2.09141 D18 0.03751 -0.00033 0.00600 -0.00675 -0.00073 0.03678 D19 2.08919 0.00058 -0.00944 0.00942 -0.00007 2.08912 D20 -0.93742 0.00197 0.02260 -0.01226 0.01045 -0.92697 D21 -1.89790 0.00074 -0.02027 0.01964 -0.00071 -1.89861 D22 1.35868 0.00214 0.01176 -0.00204 0.00981 1.36849 D23 -0.03940 0.00026 -0.00638 0.00715 0.00076 -0.03864 D24 -3.06601 0.00166 0.02565 -0.01453 0.01128 -3.05473 D25 2.99028 0.00008 0.02302 -0.01383 0.00921 2.99950 D26 -0.10898 -0.00127 0.01901 -0.01484 0.00420 -0.10479 D27 -0.00292 0.00033 0.00303 -0.00166 0.00141 -0.00151 D28 -3.10219 -0.00103 -0.00098 -0.00267 -0.00361 -3.10580 D29 0.10034 0.00016 -0.02402 0.01239 -0.01167 0.08867 D30 -3.03269 0.00429 -0.01732 0.02207 0.00470 -3.02799 D31 3.08903 0.00134 -0.00271 0.00004 -0.00260 3.08643 D32 -0.04399 0.00547 0.00399 0.00971 0.01377 -0.03022 D33 1.59135 0.00906 0.06218 -0.00635 0.05580 1.64716 D34 -0.29815 0.00696 0.07236 -0.01933 0.05298 -0.24517 D35 -1.39903 0.00877 0.04195 0.00567 0.04766 -1.35138 D36 2.99465 0.00666 0.05213 -0.00732 0.04483 3.03948 D37 -3.12062 0.00076 -0.00226 0.00349 0.00124 -3.11938 D38 0.04295 0.00126 -0.00310 0.00655 0.00349 0.04644 D39 0.06345 -0.00060 -0.00628 0.00246 -0.00379 0.05965 D40 -3.05617 -0.00010 -0.00712 0.00553 -0.00155 -3.05771 D41 3.13450 -0.00098 -0.00220 -0.00179 -0.00401 3.13049 D42 0.02822 0.00017 -0.00649 0.00374 -0.00275 0.02547 D43 0.01529 -0.00048 -0.00303 0.00129 -0.00174 0.01355 D44 -3.09099 0.00067 -0.00733 0.00682 -0.00048 -3.09147 D45 3.10129 -0.00255 0.00022 -0.00948 -0.00929 3.09200 D46 -0.03145 -0.00144 0.00036 -0.00567 -0.00533 -0.03678 D47 -0.00594 -0.00143 -0.00398 -0.00407 -0.00806 -0.01400 D48 -3.13868 -0.00032 -0.00384 -0.00026 -0.00411 3.14040 D49 0.01014 0.00131 -0.00169 0.00509 0.00339 0.01353 D50 3.13224 0.00274 0.00156 0.00857 0.01012 -3.14082 D51 -3.14029 0.00021 -0.00184 0.00129 -0.00056 -3.14085 D52 -0.01819 0.00164 0.00142 0.00477 0.00617 -0.01202 D53 -0.03287 0.00120 0.01470 -0.00237 0.01232 -0.02055 D54 3.10093 -0.00260 0.00850 -0.01115 -0.00266 3.09827 D55 3.11775 0.00232 0.01485 0.00151 0.01634 3.13410 D56 -0.03163 -0.00148 0.00865 -0.00727 0.00136 -0.03027 D57 -3.10391 -0.00100 -0.00552 -0.00043 -0.00594 -3.10984 D58 0.01908 -0.00031 -0.00474 0.00008 -0.00467 0.01441 D59 0.01767 0.00047 -0.00219 0.00317 0.00098 0.01864 D60 3.14065 0.00116 -0.00141 0.00367 0.00224 -3.14029 D61 -3.06586 -0.00069 -0.00121 -0.00149 -0.00267 -3.06854 D62 0.03274 -0.00126 -0.00253 -0.00219 -0.00470 0.02805 D63 0.05743 -0.00002 -0.00044 -0.00100 -0.00143 0.05599 D64 -3.12715 -0.00059 -0.00176 -0.00170 -0.00346 -3.13061 D65 -0.08399 0.00149 0.01308 -0.00074 0.01235 -0.07164 D66 -3.11646 -0.00099 -0.00213 0.00077 -0.00131 -3.11777 D67 3.01421 0.00091 0.01173 -0.00139 0.01034 3.02455 D68 -0.01826 -0.00157 -0.00348 0.00012 -0.00332 -0.02158 D69 -3.06940 -0.00414 -0.02237 -0.00424 -0.02664 -3.09604 D70 0.08077 -0.00001 -0.01567 0.00544 -0.01026 0.07051 D71 -0.03960 -0.00076 -0.00619 -0.00621 -0.01234 -0.05194 D72 3.11058 0.00338 0.00051 0.00347 0.00404 3.11461 D73 1.59842 -0.00531 0.01357 -0.03430 -0.02069 1.57774 D74 -0.26265 -0.00739 0.02086 -0.04586 -0.02509 -0.28774 D75 -1.43225 -0.00817 -0.00198 -0.03283 -0.03471 -1.46696 D76 2.98987 -0.01025 0.00532 -0.04439 -0.03912 2.95075 D77 -2.00095 -0.00213 -0.03748 0.00059 -0.03697 -2.03792 D78 2.22728 -0.00211 -0.04251 0.00640 -0.03615 2.19113 D79 0.05017 0.00003 -0.03081 -0.00196 -0.03273 0.01745 D80 0.98021 -0.00106 -0.01649 0.00431 -0.01221 0.96801 D81 -1.07474 -0.00104 -0.02152 0.01012 -0.01139 -1.08613 D82 3.03134 0.00111 -0.00982 0.00176 -0.00797 3.02337 D83 3.00587 0.00014 0.00877 0.00726 0.01629 3.02215 D84 -1.13933 0.00513 -0.00656 0.02263 0.01625 -1.12308 D85 -0.00058 -0.00040 -0.00917 0.00510 -0.00402 -0.00461 D86 2.13740 0.00459 -0.02450 0.02046 -0.00406 2.13335 D87 -3.00167 -0.00085 -0.00825 -0.00977 -0.01781 -3.01948 D88 0.11000 -0.00054 -0.02045 0.00379 -0.01633 0.09366 D89 0.00058 0.00039 0.00908 -0.00505 0.00398 0.00456 D90 3.11224 0.00070 -0.00312 0.00851 0.00546 3.11771 D91 1.00349 -0.00096 -0.01093 0.00705 -0.00393 0.99956 D92 -1.15658 -0.00018 -0.00963 0.00874 -0.00094 -1.15752 D93 3.06045 -0.00046 -0.01156 0.00895 -0.00266 3.05779 D94 3.11767 0.00004 -0.00442 -0.00191 -0.00634 3.11134 D95 0.95760 0.00082 -0.00311 -0.00023 -0.00334 0.95426 D96 -1.10855 0.00054 -0.00505 -0.00001 -0.00506 -1.11362 D97 -1.12058 -0.00025 0.00080 -0.00128 -0.00042 -1.12100 D98 3.00254 0.00053 0.00211 0.00041 0.00257 3.00511 D99 0.93638 0.00025 0.00017 0.00062 0.00085 0.93723 D100 3.08690 0.00017 0.03301 -0.01892 0.01405 3.10095 D101 1.02473 -0.00030 0.03408 -0.02144 0.01261 1.03734 D102 -1.12932 -0.00008 0.03311 -0.01876 0.01431 -1.11501 D103 0.99911 0.00212 0.02153 -0.00332 0.01821 1.01731 D104 -1.06306 0.00165 0.02260 -0.00584 0.01676 -1.04630 D105 3.06607 0.00187 0.02163 -0.00317 0.01847 3.08454 D106 -0.99517 -0.00154 0.01017 -0.00284 0.00737 -0.98781 D107 -3.05735 -0.00201 0.01124 -0.00536 0.00592 -3.05142 D108 1.07179 -0.00179 0.01027 -0.00269 0.00763 1.07942 D109 1.10270 0.00041 -0.02295 0.01477 -0.00825 1.09445 D110 -1.03809 0.00081 -0.01565 0.00992 -0.00579 -1.04387 D111 -3.09350 0.00056 -0.02030 0.01302 -0.00734 -3.10084 D112 -3.09141 -0.00116 -0.01598 0.00520 -0.01076 -3.10216 D113 1.05100 -0.00077 -0.00868 0.00035 -0.00829 1.04271 D114 -1.00441 -0.00101 -0.01334 0.00345 -0.00985 -1.01426 D115 -1.09109 0.00041 -0.01218 0.00839 -0.00376 -1.09486 D116 3.05131 0.00081 -0.00488 0.00354 -0.00130 3.05001 D117 0.99590 0.00056 -0.00953 0.00665 -0.00286 0.99304 D118 0.07022 -0.00050 0.00498 -0.00909 -0.00410 0.06611 D119 -3.03874 0.00007 0.01152 -0.01533 -0.00381 -3.04255 D120 3.12971 -0.00013 -0.00296 -0.00018 -0.00319 3.12652 D121 0.02075 0.00044 0.00358 -0.00642 -0.00290 0.01786 D122 -0.07828 0.00061 -0.00364 0.00868 0.00503 -0.07324 D123 3.03222 0.00152 -0.00234 0.01034 0.00800 3.04022 D124 -3.13482 0.00074 0.00532 -0.00077 0.00450 -3.13031 D125 -0.02432 0.00164 0.00662 0.00089 0.00747 -0.01685 D126 -1.62445 0.00433 0.02821 -0.00875 0.01945 -1.60499 D127 1.56200 0.00405 0.04599 -0.02860 0.01739 1.57939 D128 1.43559 0.00429 0.01987 0.00025 0.02012 1.45571 D129 -1.66115 0.00401 0.03765 -0.01960 0.01806 -1.64309 D130 3.12393 0.00028 0.00169 0.00004 0.00174 3.12567 D131 -0.01926 0.00006 -0.00258 0.00340 0.00081 -0.01845 D132 -0.04968 -0.00029 -0.00465 0.00607 0.00141 -0.04827 D133 3.09031 -0.00051 -0.00893 0.00943 0.00048 3.09079 D134 -0.83945 -0.00054 0.00562 -0.00492 0.00069 -0.83876 D135 -2.94833 -0.00056 0.00379 -0.00364 0.00015 -2.94819 D136 1.24428 -0.00061 0.00574 -0.00552 0.00021 1.24450 D137 2.33528 0.00001 0.01221 -0.01122 0.00100 2.33628 D138 0.22640 -0.00000 0.01038 -0.00994 0.00045 0.22685 D139 -1.86417 -0.00005 0.01233 -0.01182 0.00052 -1.86365 D140 3.13098 0.00002 0.00239 -0.00184 0.00055 3.13153 D141 -0.02119 0.00012 -0.00098 0.00238 0.00140 -0.01978 D142 -0.01223 -0.00020 -0.00195 0.00156 -0.00039 -0.01262 D143 3.11879 -0.00009 -0.00532 0.00579 0.00046 3.11924 D144 -3.11930 -0.00038 0.00365 -0.00486 -0.00121 -3.12051 D145 0.01252 -0.00006 0.00231 -0.00277 -0.00045 0.01207 D146 0.01172 -0.00027 0.00028 -0.00064 -0.00036 0.01136 D147 -3.13964 0.00005 -0.00107 0.00145 0.00039 -3.13925 D148 0.03625 -0.00026 0.00001 -0.00270 -0.00270 0.03355 D149 -3.07540 -0.00124 -0.00135 -0.00425 -0.00562 -3.08101 D150 -3.11495 0.00005 -0.00131 -0.00065 -0.00195 -3.11691 D151 0.05659 -0.00093 -0.00267 -0.00220 -0.00487 0.05171 D152 2.48347 -0.00087 0.01939 -0.01514 0.00424 2.48771 D153 0.36277 -0.00050 0.01767 -0.01356 0.00410 0.36687 D154 -1.72350 -0.00077 0.02029 -0.01567 0.00462 -1.71888 D155 -0.68958 0.00009 0.02073 -0.01347 0.00726 -0.68232 D156 -2.81028 0.00047 0.01901 -0.01189 0.00712 -2.80317 D157 1.38663 0.00019 0.02163 -0.01400 0.00763 1.39427 D158 -0.05594 0.00033 -0.00941 0.01035 0.00101 -0.05493 D159 2.11364 0.00098 -0.02821 0.02891 0.00075 2.11439 D160 3.02764 -0.00141 -0.01361 0.00299 -0.01055 3.01709 D161 -1.08596 -0.00077 -0.03242 0.02156 -0.01081 -1.09678 D162 0.05494 -0.00027 0.00920 -0.01013 -0.00099 0.05395 D163 3.10873 -0.00062 -0.01647 0.00761 -0.00863 3.10009 D164 -3.02696 0.00137 0.01351 -0.00267 0.01076 -3.01620 D165 0.02684 0.00101 -0.01217 0.01507 0.00311 0.02994 D166 2.90909 0.00072 0.02310 -0.01208 0.01101 2.92010 D167 0.75258 0.00032 0.02312 -0.01264 0.01048 0.76305 D168 -1.28786 0.00006 0.02542 -0.01514 0.01028 -1.27758 D169 -0.29941 -0.00109 0.01854 -0.02069 -0.00216 -0.30157 D170 -2.45593 -0.00149 0.01856 -0.02125 -0.00269 -2.45862 D171 1.78682 -0.00174 0.02086 -0.02375 -0.00289 1.78393 D172 1.64252 0.00065 -0.01437 0.02338 0.00902 1.65154 D173 -1.44593 0.00018 -0.01373 0.02075 0.00704 -1.43890 D174 -1.35431 0.00189 0.02664 -0.00467 0.02196 -1.33235 D175 1.84042 0.00142 0.02729 -0.00730 0.01998 1.86040 D176 0.03935 0.00000 -0.00735 0.00852 0.00117 0.04052 D177 -3.08393 -0.00052 -0.00283 0.00001 -0.00282 -3.08675 D178 3.12494 0.00061 -0.00807 0.01133 0.00326 3.12820 D179 0.00166 0.00009 -0.00355 0.00281 -0.00073 0.00093 D180 3.09386 0.00003 0.00199 -0.00052 0.00146 3.09533 D181 -0.04444 0.00022 0.00112 0.00241 0.00353 -0.04091 D182 0.00520 -0.00011 0.00276 -0.00317 -0.00042 0.00478 D183 -3.13311 0.00007 0.00189 -0.00024 0.00164 -3.13146 D184 1.17718 -0.00055 -0.01252 0.00438 -0.00814 1.16905 D185 -0.91817 -0.00006 -0.01330 0.00631 -0.00700 -0.92517 D186 -3.02314 0.00005 -0.00975 0.00343 -0.00632 -3.02946 D187 -1.98308 -0.00005 -0.01715 0.01307 -0.00408 -1.98717 D188 2.20475 0.00044 -0.01794 0.01499 -0.00294 2.20180 D189 0.09978 0.00055 -0.01438 0.01211 -0.00227 0.09751 D190 3.13544 0.00006 -0.00045 0.00146 0.00102 3.13645 D191 -0.00408 -0.00002 0.00167 -0.00054 0.00113 -0.00296 D192 0.01173 -0.00039 0.00396 -0.00683 -0.00287 0.00886 D193 -3.12779 -0.00046 0.00607 -0.00883 -0.00275 -3.13055 D194 -3.14073 -0.00004 -0.00030 -0.00030 -0.00059 -3.14132 D195 -0.00047 -0.00003 0.00094 -0.00130 -0.00036 -0.00083 D196 0.00297 -0.00011 0.00185 -0.00233 -0.00048 0.00249 D197 -3.13996 -0.00010 0.00309 -0.00333 -0.00024 -3.14020 D198 -3.13279 -0.00008 -0.00301 0.00137 -0.00164 -3.13444 D199 0.00765 0.00001 -0.00176 0.00092 -0.00085 0.00680 D200 0.00747 -0.00007 -0.00177 0.00036 -0.00141 0.00606 D201 -3.13528 0.00001 -0.00053 -0.00009 -0.00061 -3.13589 D202 -0.00988 0.00007 -0.00004 0.00127 0.00122 -0.00866 D203 3.12846 -0.00011 0.00081 -0.00163 -0.00082 3.12764 D204 3.13058 0.00015 0.00118 0.00082 0.00201 3.13258 D205 -0.01427 -0.00003 0.00204 -0.00207 -0.00003 -0.01430 D206 -0.77909 -0.00031 0.01277 -0.01181 0.00096 -0.77813 D207 -2.88803 -0.00039 0.01164 -0.01102 0.00063 -2.88741 D208 1.30200 -0.00034 0.01339 -0.01251 0.00088 1.30288 D209 2.36585 -0.00012 0.01189 -0.00883 0.00306 2.36891 D210 0.25691 -0.00020 0.01076 -0.00803 0.00273 0.25964 D211 -1.83624 -0.00015 0.01251 -0.00953 0.00298 -1.83326 Item Value Threshold Converged? Maximum Force 0.010246 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.450027 0.001800 NO RMS Displacement 0.106670 0.001200 NO Predicted change in Energy=-2.130146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:26:00 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.34D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.722388 -0.163031 -1.068519 2 13 0 2.030918 0.099779 0.899470 3 6 0 -1.104230 2.326016 0.222343 4 6 0 -2.199117 3.124571 0.528525 5 1 0 -3.093103 2.650649 0.919085 6 6 0 -2.206109 4.511606 0.310545 7 1 0 -3.081535 5.090733 0.587638 8 6 0 -1.117805 5.107082 -0.275205 9 1 0 -1.098494 6.175658 -0.465713 10 6 0 -0.004549 4.328539 -0.687672 11 6 0 1.073672 4.976245 -1.344308 12 1 0 1.013967 6.049531 -1.496772 13 6 0 2.168740 4.262698 -1.760662 14 1 0 3.009873 4.756410 -2.237348 15 6 0 2.212051 2.874741 -1.548668 16 1 0 3.114507 2.339406 -1.822232 17 6 0 1.163061 2.181179 -0.955577 18 6 0 0.024153 2.903508 -0.458573 19 6 0 -2.228331 0.397349 1.195761 20 6 0 -2.435365 0.670382 2.702509 21 6 0 -2.297738 -0.658213 3.488433 22 1 0 -1.331388 -1.133118 3.314977 23 1 0 -3.096888 -1.359158 3.253245 24 1 0 -2.363231 -0.415451 4.553053 25 6 0 -3.853382 1.211334 2.999499 26 1 0 -3.939172 1.340026 4.082647 27 1 0 -4.624886 0.507494 2.682141 28 1 0 -4.046685 2.185015 2.538315 29 6 0 -1.370731 1.624664 3.276755 30 1 0 -1.393226 2.615572 2.827445 31 1 0 -0.367504 1.212354 3.157200 32 1 0 -1.554453 1.737828 4.348997 33 6 0 -4.021897 -1.292451 0.784516 34 6 0 -5.304528 -0.749539 0.554333 35 6 0 -6.421290 -1.535381 0.852817 36 1 0 -7.412282 -1.119639 0.692755 37 6 0 -6.275414 -2.832019 1.344781 38 1 0 -7.151635 -3.428101 1.581293 39 6 0 -5.001501 -3.362172 1.520027 40 1 0 -4.879219 -4.378876 1.884393 41 6 0 -3.852181 -2.615186 1.225760 42 6 0 -5.487769 0.625087 -0.038178 43 1 0 -4.867960 1.378968 0.451030 44 1 0 -6.531786 0.937082 0.045110 45 1 0 -5.212363 0.633399 -1.098758 46 6 0 -2.499739 -3.266887 1.359628 47 1 0 -2.474620 -3.915347 2.240174 48 1 0 -1.686206 -2.546883 1.440672 49 1 0 -2.292308 -3.885647 0.480310 50 6 0 2.288513 0.111864 -1.446564 51 53 0 -2.557400 1.213445 -2.993282 52 53 0 -0.804623 -2.360853 -1.852507 53 53 0 1.277505 -1.987992 2.061332 54 53 0 2.874401 1.885210 2.432940 55 7 0 -1.196485 0.923162 0.433694 56 7 0 -2.898403 -0.472281 0.451857 57 7 0 1.292886 0.773876 -0.746651 58 7 0 3.126396 -0.481459 -0.618955 59 6 0 2.325427 0.019593 -2.941703 60 1 0 3.294763 -0.344253 -3.285326 61 1 0 2.088848 0.982244 -3.396691 62 1 0 1.542216 -0.686044 -3.244193 63 6 0 4.249515 -1.296874 -0.964290 64 6 0 4.097541 -2.624070 -1.404463 65 6 0 2.745460 -3.255628 -1.589688 66 6 0 5.257713 -3.367300 -1.655846 67 1 0 5.153356 -4.395341 -1.991685 68 6 0 6.524063 -2.815670 -1.481317 69 1 0 7.409531 -3.411051 -1.682712 70 6 0 6.650838 -1.497424 -1.048872 71 1 0 7.635503 -1.057359 -0.916578 72 6 0 5.521366 -0.718856 -0.778492 73 6 0 5.675017 0.700836 -0.293853 74 1 0 4.993235 1.386448 -0.803889 75 1 0 6.697999 1.049272 -0.456663 76 1 0 5.455935 0.784072 0.776945 77 1 0 2.187918 -2.795143 -2.408623 78 1 0 2.129036 -3.162210 -0.690574 79 1 0 2.854041 -4.317053 -1.825082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0560306 0.0381174 0.0355963 Leave Link 202 at Sun Oct 29 05:26:00 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5549.9134757499 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2678440847 Hartrees. Nuclear repulsion after empirical dispersion term = 5549.6456316652 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:26:00 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28904 LenP2D= 84953. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.32D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 776 777 780 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:26:03 2023, MaxMem= 1073741824 cpu: 24.3 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:26:04 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003249 0.003505 -0.001675 Ang= -0.58 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999877 0.015129 0.003969 0.000839 Ang= 1.79 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.96D-01 Max alpha theta= 2.936 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 05:26:05 2023, MaxMem= 1073741824 cpu: 9.8 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.26836051902 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26836051902 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 4.35D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 50.492 Goal= None Shift= 0.000 GapD= 50.492 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.87D-04 MaxDP=7.07D-03 OVMax= 1.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.87D-04 CP: 1.00D+00 E= -2029.27633671525 Delta-E= -0.007976196225 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27633671525 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 4.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.640D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.638D-01 0.106D+01 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=1.54D-03 DE=-7.98D-03 OVMax= 3.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.93D-05 CP: 1.00D+00 1.05D+00 E= -2029.27634884909 Delta-E= -0.000012133847 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.27634884909 IErMin= 2 ErrMin= 2.09D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.75D-05 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: -0.473D-01 0.679D+00 0.368D+00 Coeff-En: 0.000D+00 0.457D+00 0.543D+00 Coeff: -0.189D-01 0.546D+00 0.473D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.77D-03 DE=-1.21D-05 OVMax= 4.76D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.06D+00 3.28D-01 E= -2029.27640953244 Delta-E= -0.000060683345 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27640953244 IErMin= 4 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 5.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.173D-01 0.210D+00 0.381D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.361D+00 0.639D+00 Coeff: -0.172D-01 0.210D+00 0.381D+00 0.427D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.32D-04 DE=-6.07D-05 OVMax= 2.46D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.06D+00 5.69D-01 5.51D-01 E= -2029.27645959357 Delta-E= -0.000050061137 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27645959357 IErMin= 5 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 5.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.278D-01 0.171D+00 0.245D+00 0.559D+00 Coeff: -0.345D-02 0.278D-01 0.171D+00 0.245D+00 0.559D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.80D-04 DE=-5.01D-05 OVMax= 4.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27644798766 Delta-E= 0.000011605916 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27644798766 IErMin= 1 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.80D-04 DE= 1.16D-05 OVMax= 8.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2029.27647188790 Delta-E= -0.000023900240 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27647188790 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 2.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01 0.973D+00 Coeff: 0.270D-01 0.973D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=3.02D-04 DE=-2.39D-05 OVMax= 1.00D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.86D-06 CP: 1.00D+00 1.01D+00 E= -2029.27646933285 Delta-E= 0.000002555052 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27647188790 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 6.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.683D+00 0.322D+00 Coeff: -0.494D-02 0.683D+00 0.322D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=2.06D-04 DE= 2.56D-06 OVMax= 7.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.89D-07 CP: 1.00D+00 1.01D+00 3.14D-01 E= -2029.27647257828 Delta-E= -0.000003245432 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27647257828 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 6.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.442D+00 0.217D+00 0.345D+00 Coeff: -0.383D-02 0.442D+00 0.217D+00 0.345D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=2.84D-05 DE=-3.25D-06 OVMax= 7.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.01D+00 3.34D-01 5.92D-01 E= -2029.27647262305 Delta-E= -0.000000044771 Rises=F Damp=F DIIS: error= 7.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27647262305 IErMin= 5 ErrMin= 7.38D-07 ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.188D+00 0.932D-01 0.194D+00 0.527D+00 Coeff: -0.171D-02 0.188D+00 0.932D-01 0.194D+00 0.527D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=4.41D-06 DE=-4.48D-08 OVMax= 8.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.01D+00 3.36D-01 6.13D-01 8.35D-01 E= -2029.27647262414 Delta-E= -0.000000001096 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27647262414 IErMin= 6 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-03 0.665D-01 0.334D-01 0.836D-01 0.340D+00 0.477D+00 Coeff: -0.631D-03 0.665D-01 0.334D-01 0.836D-01 0.340D+00 0.477D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.33D-06 DE=-1.10D-09 OVMax= 3.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.01D+00 3.34D-01 6.16D-01 8.58D-01 CP: 7.93D-01 E= -2029.27647262445 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27647262445 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.138D-02 0.860D-03 0.106D-01 0.922D-01 0.283D+00 Coeff-Com: 0.612D+00 Coeff: -0.274D-04 0.138D-02 0.860D-03 0.106D-01 0.922D-01 0.283D+00 Coeff: 0.612D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=9.78D-09 MaxDP=8.05D-07 DE=-3.06D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -2029.27647262 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0226 KE= 1.984484232160D+03 PE=-1.581540575725D+04 EE= 6.251999420797D+03 Leave Link 502 at Sun Oct 29 05:29:30 2023, MaxMem= 1073741824 cpu: 1638.6 elap: 205.3 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28904 LenP2D= 84953. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:29:32 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:29:32 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:31:01 2023, MaxMem= 1073741824 cpu: 705.2 elap: 88.3 (Enter /opt/g16/l716.exe) Dipole =-8.87721322D-02 3.66801000D-01 6.81871089D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000608356 -0.001283636 -0.002102754 2 13 -0.001436736 -0.001932637 0.001876860 3 6 -0.000569400 0.000138460 0.001272222 4 6 0.000367761 -0.001167100 -0.000136064 5 1 -0.002571397 0.001700200 0.001056663 6 6 -0.001248235 0.000066912 0.000198128 7 1 -0.000318259 0.000176067 0.000173038 8 6 -0.000214116 -0.000369140 0.000394731 9 1 0.000024104 -0.000146150 -0.000205988 10 6 0.000319808 0.000087845 -0.000165685 11 6 -0.000347371 -0.000198609 -0.000161077 12 1 -0.000139536 -0.000204951 0.000049201 13 6 0.001502760 0.000822692 -0.000266175 14 1 0.000244008 0.000044402 -0.000132089 15 6 0.000335829 -0.001010311 -0.000896340 16 1 0.000550388 0.000062721 0.000180543 17 6 0.002117593 0.000278064 -0.001385784 18 6 0.000648982 0.000477679 0.000019022 19 6 -0.002210862 -0.001774675 -0.004582528 20 6 0.001272194 0.000929031 -0.000308216 21 6 -0.000433176 -0.000788228 0.000861080 22 1 0.000239573 -0.000136859 0.000626267 23 1 -0.000271750 -0.000371052 0.000118012 24 1 0.000080297 -0.000504528 0.000100568 25 6 -0.000036866 0.001334271 0.000152865 26 1 0.000556542 0.000217132 0.000199108 27 1 -0.000246445 0.000969023 -0.000505551 28 1 -0.000548489 -0.001670331 -0.001031087 29 6 0.000518623 0.000123136 0.001471840 30 1 -0.000057822 0.000329473 0.000292421 31 1 -0.000746040 0.000416609 0.000754915 32 1 0.000029923 -0.000297807 0.000143007 33 6 -0.000520379 0.001413008 -0.000673687 34 6 0.000711161 -0.000984105 -0.000002207 35 6 -0.000548790 -0.000083678 -0.000386534 36 1 -0.000258333 -0.000336173 0.000000940 37 6 -0.000851175 0.000447001 -0.000038903 38 1 -0.000086994 0.000126516 0.000090771 39 6 0.000226994 -0.000065536 0.000608615 40 1 0.000261807 0.000318410 0.000180862 41 6 0.000638419 -0.000858858 0.000276422 42 6 -0.000210549 -0.000444367 0.000346120 43 1 0.000691866 -0.000157827 0.000389118 44 1 -0.000322758 0.000299324 0.000466597 45 1 -0.000061569 0.000263679 -0.000374589 46 6 0.000327066 0.000667532 -0.000488301 47 1 -0.000625100 0.000099320 -0.000147063 48 1 0.001015720 -0.001186875 0.000242623 49 1 -0.000014236 0.000122867 -0.001000354 50 6 -0.000850336 -0.000272463 0.002260285 51 53 0.000147236 0.001122274 0.000111474 52 53 -0.000271394 0.000074467 0.001223750 53 53 0.001262692 -0.000379522 -0.000936894 54 53 0.000337868 0.001152080 -0.000050675 55 7 0.002507833 0.002036794 0.002338740 56 7 0.000207173 -0.001259686 0.001069510 57 7 -0.005544387 0.001543048 -0.001047240 58 7 0.005507401 -0.001119089 0.000216328 59 6 0.000677870 0.000356085 -0.002609486 60 1 0.000143402 0.000261154 0.000175845 61 1 0.000126830 -0.000839502 -0.000264586 62 1 -0.001049678 -0.000222224 -0.000180080 63 6 -0.000531568 0.001163964 -0.000176944 64 6 -0.000833296 -0.000200142 -0.000652462 65 6 -0.000714528 -0.000009773 -0.000915944 66 6 -0.000231004 0.000516487 0.000385219 67 1 -0.000153006 0.000347472 -0.000196988 68 6 0.000607585 0.000341463 0.000058368 69 1 0.000109961 0.000081319 -0.000088036 70 6 0.000414569 0.000027604 0.000383465 71 1 0.000310081 -0.000284300 0.000013063 72 6 -0.000306487 -0.000465722 0.000407152 73 6 -0.000254924 -0.000830715 -0.000285736 74 1 -0.000410362 0.000276872 0.000017542 75 1 0.000316284 0.000205612 -0.000471503 76 1 0.000009363 0.000257471 0.000704895 77 1 0.000031331 0.000128618 0.000206485 78 1 -0.000534143 -0.000020276 0.001264436 79 1 0.000574243 0.000052689 -0.000511566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005544387 RMS 0.000968791 Leave Link 716 at Sun Oct 29 05:31:01 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003247377 RMS 0.000861539 Search for a local minimum. Step number 10 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86154D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 9 8 10 DE= -1.60D-03 DEPred=-2.13D-03 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 8.9191D-02 8.8332D-01 Trust test= 7.50D-01 RLast= 2.94D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00301 0.00345 0.00359 0.00649 Eigenvalues --- 0.00877 0.00896 0.00930 0.01009 0.01204 Eigenvalues --- 0.01288 0.01347 0.01427 0.01478 0.01512 Eigenvalues --- 0.01513 0.01538 0.01547 0.01562 0.01599 Eigenvalues --- 0.01654 0.01672 0.01696 0.01718 0.01740 Eigenvalues --- 0.01765 0.01811 0.01902 0.01928 0.01939 Eigenvalues --- 0.02001 0.02018 0.02025 0.02039 0.02050 Eigenvalues --- 0.02089 0.02093 0.02096 0.02105 0.02106 Eigenvalues --- 0.02124 0.02127 0.02144 0.02148 0.02153 Eigenvalues --- 0.02164 0.02168 0.02281 0.02289 0.03405 Eigenvalues --- 0.04010 0.04571 0.04816 0.05175 0.05245 Eigenvalues --- 0.05272 0.05491 0.05698 0.05774 0.05799 Eigenvalues --- 0.05881 0.05976 0.06169 0.07054 0.07086 Eigenvalues --- 0.07144 0.07180 0.07197 0.07304 0.07336 Eigenvalues --- 0.07345 0.07418 0.07461 0.07592 0.07963 Eigenvalues --- 0.08418 0.08554 0.08803 0.08925 0.09280 Eigenvalues --- 0.09799 0.12179 0.13523 0.13889 0.14799 Eigenvalues --- 0.14909 0.15486 0.15765 0.15923 0.15966 Eigenvalues --- 0.15987 0.15989 0.15992 0.15993 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16036 0.16161 0.16463 0.17339 0.17917 Eigenvalues --- 0.18598 0.19128 0.20161 0.21391 0.22024 Eigenvalues --- 0.22046 0.22122 0.22191 0.23027 0.23264 Eigenvalues --- 0.23450 0.23523 0.23766 0.24136 0.24446 Eigenvalues --- 0.24726 0.24750 0.24842 0.24878 0.24891 Eigenvalues --- 0.24928 0.24938 0.24984 0.24991 0.25146 Eigenvalues --- 0.25432 0.28074 0.28738 0.28838 0.29165 Eigenvalues --- 0.29709 0.31971 0.32607 0.32695 0.32891 Eigenvalues --- 0.32964 0.33050 0.33127 0.33229 0.33291 Eigenvalues --- 0.33381 0.33539 0.33580 0.33623 0.33718 Eigenvalues --- 0.33789 0.33823 0.33858 0.33943 0.33968 Eigenvalues --- 0.33981 0.33994 0.34003 0.34032 0.34053 Eigenvalues --- 0.34072 0.34163 0.34185 0.34218 0.34652 Eigenvalues --- 0.34804 0.34817 0.34819 0.34823 0.34909 Eigenvalues --- 0.34949 0.34967 0.34977 0.35038 0.35072 Eigenvalues --- 0.35147 0.35216 0.35473 0.35885 0.37271 Eigenvalues --- 0.37615 0.38720 0.39812 0.40267 0.40331 Eigenvalues --- 0.40518 0.40788 0.40876 0.41112 0.41153 Eigenvalues --- 0.41360 0.42505 0.42820 0.43157 0.43750 Eigenvalues --- 0.44029 0.45168 0.45240 0.45290 0.45441 Eigenvalues --- 0.45859 0.46176 0.46210 0.46402 0.49114 Eigenvalues --- 0.49987 0.50598 0.54888 0.58399 0.67543 Eigenvalues --- 2.50015 RFO step: Lambda=-3.01111777D-03 EMin= 2.56955315D-03 Quartic linear search produced a step of -0.02499. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.07514742 RMS(Int)= 0.00092627 Iteration 2 RMS(Cart)= 0.00364986 RMS(Int)= 0.00007383 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00007382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007382 ITry= 1 IFail=0 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74191 0.00078 -0.00012 0.00788 0.00776 4.74967 R2 4.73841 0.00046 0.00003 0.00195 0.00198 4.74039 R3 3.64136 -0.00035 0.00018 -0.00909 -0.00892 3.63244 R4 3.67900 0.00053 0.00010 -0.00042 -0.00032 3.67867 R5 4.73426 0.00110 -0.00010 0.00773 0.00763 4.74189 R6 4.72460 0.00071 -0.00008 0.00671 0.00663 4.73123 R7 3.63929 -0.00113 0.00010 -0.00507 -0.00501 3.63428 R8 3.70479 -0.00102 0.00019 -0.01120 -0.01099 3.69379 R9 2.62544 -0.00138 -0.00015 0.00268 0.00253 2.62796 R10 2.71910 -0.00179 -0.00008 -0.00002 -0.00010 2.71900 R11 2.68659 0.00097 0.00006 -0.00155 -0.00149 2.68509 R12 2.04959 -0.00325 -0.00022 0.00096 0.00073 2.05033 R13 2.65332 0.00009 -0.00003 -0.00005 -0.00008 2.65324 R14 2.05150 -0.00021 -0.00004 0.00041 0.00038 2.05188 R15 2.59251 -0.00167 -0.00004 -0.00131 -0.00135 2.59116 R16 2.05148 -0.00017 -0.00004 0.00070 0.00066 2.05214 R17 2.68288 -0.00194 -0.00007 -0.00176 -0.00182 2.68105 R18 2.68132 -0.00115 -0.00008 -0.00033 -0.00042 2.68090 R19 2.72804 -0.00025 0.00006 -0.00034 -0.00028 2.72775 R20 2.05168 -0.00021 -0.00004 0.00070 0.00066 2.05234 R21 2.59221 -0.00174 -0.00003 -0.00197 -0.00200 2.59022 R22 2.05145 -0.00022 -0.00003 0.00036 0.00033 2.05178 R23 2.65454 0.00041 -0.00004 0.00083 0.00079 2.65533 R24 2.04915 -0.00044 -0.00006 0.00086 0.00079 2.04995 R25 2.62744 -0.00126 0.00002 -0.00201 -0.00200 2.62545 R26 2.71614 -0.00135 -0.00016 0.00351 0.00335 2.71949 R27 2.69973 0.00011 0.00000 0.00029 0.00029 2.70002 R28 2.92004 -0.00270 0.00022 -0.01310 -0.01288 2.90716 R29 2.61980 0.00023 -0.00006 -0.00195 -0.00200 2.61780 R30 2.50604 0.00139 -0.00019 0.00852 0.00834 2.51438 R31 2.92864 0.00081 -0.00016 0.00767 0.00752 2.93615 R32 2.92243 0.00029 0.00007 -0.00154 -0.00148 2.92095 R33 2.91156 -0.00051 -0.00014 0.00256 0.00242 2.91399 R34 2.06097 -0.00004 -0.00012 0.00177 0.00165 2.06263 R35 2.05735 0.00006 -0.00009 0.00210 0.00201 2.05937 R36 2.06719 -0.00019 -0.00000 -0.00046 -0.00047 2.06672 R37 2.06762 -0.00014 -0.00001 -0.00007 -0.00008 2.06753 R38 2.06259 -0.00094 -0.00005 -0.00082 -0.00087 2.06172 R39 2.06846 -0.00201 -0.00019 0.00183 0.00164 2.07010 R40 2.05649 0.00041 -0.00001 0.00137 0.00137 2.05786 R41 2.06210 0.00063 -0.00009 0.00279 0.00271 2.06481 R42 2.06686 -0.00016 -0.00001 -0.00028 -0.00029 2.06657 R43 2.66771 0.00013 0.00002 -0.00057 -0.00055 2.66717 R44 2.65446 0.00140 -0.00003 0.00341 0.00338 2.65784 R45 2.70276 0.00062 0.00012 -0.00214 -0.00202 2.70073 R46 2.64143 -0.00086 -0.00004 -0.00018 -0.00023 2.64120 R47 2.84982 0.00027 0.00010 -0.00160 -0.00150 2.84832 R48 2.05323 -0.00037 -0.00003 0.00019 0.00015 2.05338 R49 2.63519 -0.00113 -0.00008 0.00025 0.00017 2.63536 R50 2.05191 -0.00016 -0.00004 0.00054 0.00051 2.05242 R51 2.62844 -0.00124 -0.00006 -0.00054 -0.00059 2.62784 R52 2.05399 -0.00039 -0.00004 0.00034 0.00030 2.05429 R53 2.64934 -0.00048 -0.00006 0.00079 0.00074 2.65007 R54 2.84825 -0.00041 0.00004 -0.00094 -0.00090 2.84735 R55 2.06303 -0.00068 -0.00009 0.00103 0.00094 2.06397 R56 2.06513 -0.00027 -0.00004 0.00033 0.00029 2.06542 R57 2.07074 -0.00034 -0.00010 0.00175 0.00165 2.07238 R58 2.06706 0.00007 -0.00003 0.00095 0.00092 2.06799 R59 2.05868 -0.00156 -0.00016 0.00044 0.00028 2.05896 R60 2.06931 -0.00089 -0.00010 0.00041 0.00031 2.06962 R61 2.61808 -0.00078 -0.00025 0.00156 0.00129 2.61937 R62 2.49202 -0.00174 -0.00039 0.00791 0.00756 2.49958 R63 2.83164 -0.00287 -0.00019 0.00199 0.00180 2.83343 R64 2.70274 0.00040 -0.00001 0.00013 0.00013 2.70287 R65 2.06151 -0.00015 -0.00005 0.00077 0.00072 2.06223 R66 2.06117 -0.00083 -0.00010 0.00031 0.00022 2.06139 R67 2.07254 -0.00066 -0.00019 0.00303 0.00284 2.07538 R68 2.65794 -0.00049 -0.00001 -0.00102 -0.00103 2.65690 R69 2.66326 0.00011 -0.00007 0.00180 0.00173 2.66499 R70 2.84170 -0.00064 0.00012 -0.00321 -0.00309 2.83861 R71 2.64668 -0.00059 -0.00006 0.00053 0.00048 2.64716 R72 2.06452 0.00022 -0.00005 0.00204 0.00199 2.06651 R73 2.06760 -0.00135 -0.00013 0.00039 0.00026 2.06786 R74 2.06476 -0.00024 -0.00005 0.00061 0.00056 2.06532 R75 2.05324 -0.00041 -0.00004 0.00024 0.00020 2.05344 R76 2.63100 -0.00108 -0.00004 -0.00036 -0.00041 2.63059 R77 2.05198 -0.00015 -0.00004 0.00058 0.00055 2.05252 R78 2.63266 -0.00095 -0.00005 0.00007 0.00002 2.63268 R79 2.05340 -0.00040 -0.00004 0.00015 0.00012 2.05352 R80 2.64223 -0.00072 -0.00005 0.00037 0.00031 2.64254 R81 2.84967 -0.00003 0.00007 -0.00111 -0.00105 2.84863 R82 2.06580 -0.00007 -0.00003 0.00050 0.00047 2.06626 R83 2.06526 -0.00030 -0.00004 0.00026 0.00022 2.06548 R84 2.07141 -0.00068 -0.00011 0.00122 0.00111 2.07253 A1 1.94204 -0.00017 -0.00021 0.00600 0.00564 1.94769 A2 1.96015 -0.00168 0.00050 -0.02717 -0.02674 1.93341 A3 2.07733 -0.00010 -0.00027 0.00953 0.00927 2.08660 A4 2.26262 0.00135 -0.00019 0.01046 0.01031 2.27293 A5 1.90290 0.00050 0.00016 0.00498 0.00502 1.90792 A6 1.20851 0.00070 -0.00004 0.00276 0.00274 1.21125 A7 1.99558 0.00012 -0.00034 0.01388 0.01342 2.00900 A8 2.18079 0.00037 -0.00007 0.00429 0.00432 2.18510 A9 1.85477 0.00164 0.00007 0.00309 0.00309 1.85785 A10 1.98624 -0.00140 0.00052 -0.02706 -0.02670 1.95954 A11 2.09238 0.00027 -0.00001 0.00366 0.00361 2.09599 A12 1.21951 -0.00063 -0.00014 0.00318 0.00310 1.22261 A13 2.08474 -0.00117 -0.00012 0.00186 0.00175 2.08649 A14 2.07518 0.00225 0.00016 -0.00499 -0.00483 2.07035 A15 2.11446 -0.00105 0.00003 0.00331 0.00334 2.11780 A16 2.06892 0.00002 -0.00009 0.00119 0.00109 2.07001 A17 2.13828 0.00048 0.00016 -0.00238 -0.00222 2.13606 A18 2.07539 -0.00052 -0.00006 0.00113 0.00107 2.07646 A19 2.08446 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-0.00028 -0.00036 -0.02014 D142 -0.01262 -0.00014 -0.00007 -0.00239 -0.00246 -0.01508 D143 3.11924 -0.00023 -0.00023 -0.00234 -0.00258 3.11667 D144 -3.12051 -0.00005 0.00018 -0.00452 -0.00434 -3.12485 D145 0.01207 0.00010 0.00011 0.00044 0.00054 0.01261 D146 0.01136 -0.00014 0.00002 -0.00448 -0.00446 0.00691 D147 -3.13925 0.00000 -0.00005 0.00048 0.00042 -3.13882 D148 0.03355 -0.00008 0.00007 -0.00117 -0.00110 0.03245 D149 -3.08101 -0.00052 0.00008 -0.01548 -0.01539 -3.09640 D150 -3.11691 0.00005 -0.00001 0.00370 0.00369 -3.11321 D151 0.05171 -0.00039 0.00001 -0.01062 -0.01060 0.04112 D152 2.48771 -0.00055 0.00070 -0.04331 -0.04261 2.44510 D153 0.36687 -0.00042 0.00063 -0.03988 -0.03924 0.32763 D154 -1.71888 -0.00045 0.00072 -0.04371 -0.04298 -1.76187 D155 -0.68232 -0.00011 0.00068 -0.02824 -0.02757 -0.70989 D156 -2.80317 0.00002 0.00061 -0.02481 -0.02420 -2.82737 D157 1.39427 -0.00001 0.00070 -0.02864 -0.02794 1.36633 D158 -0.05493 -0.00059 -0.00041 0.00933 0.00883 -0.04609 D159 2.11439 -0.00064 -0.00119 0.04126 0.04002 2.15441 D160 3.01709 -0.00027 -0.00030 0.00547 0.00502 3.02211 D161 -1.09678 -0.00032 -0.00107 0.03740 0.03621 -1.06057 D162 0.05395 0.00058 0.00041 -0.00908 -0.00860 0.04535 D163 3.10009 0.00118 -0.00047 0.03003 0.02900 3.12909 D164 -3.01620 0.00020 0.00029 -0.00553 -0.00512 -3.02132 D165 0.02994 0.00080 -0.00058 0.03358 0.03248 0.06242 D166 2.92010 -0.00048 0.00068 -0.03983 -0.03911 2.88099 D167 0.76305 -0.00060 0.00070 -0.04142 -0.04068 0.72237 D168 -1.27758 -0.00082 0.00080 -0.04658 -0.04575 -1.32333 D169 -0.30157 -0.00013 0.00082 -0.04433 -0.04354 -0.34511 D170 -2.45862 -0.00024 0.00084 -0.04592 -0.04512 -2.50373 D171 1.78393 -0.00046 0.00094 -0.05108 -0.05018 1.73375 D172 1.65154 0.00037 -0.00082 0.02396 0.02309 1.67464 D173 -1.43890 0.00039 -0.00074 0.02238 0.02159 -1.41731 D174 -1.33235 -0.00062 0.00055 -0.03802 -0.03742 -1.36977 D175 1.86040 -0.00060 0.00063 -0.03960 -0.03893 1.82147 D176 0.04052 0.00005 -0.00033 0.00894 0.00860 0.04912 D177 -3.08675 -0.00009 -0.00005 -0.00219 -0.00224 -3.08898 D178 3.12820 0.00005 -0.00042 0.01073 0.01031 3.13851 D179 0.00093 -0.00009 -0.00013 -0.00040 -0.00053 0.00041 D180 3.09533 0.00008 0.00005 0.00113 0.00117 3.09650 D181 -0.04091 0.00012 -0.00004 0.00455 0.00451 -0.03640 D182 0.00478 0.00005 0.00012 -0.00048 -0.00036 0.00442 D183 -3.13146 0.00010 0.00004 0.00294 0.00298 -3.12848 D184 1.16905 -0.00002 -0.00031 0.01900 0.01869 1.18774 D185 -0.92517 0.00024 -0.00038 0.02327 0.02290 -0.90227 D186 -3.02946 0.00024 -0.00025 0.01888 0.01864 -3.01082 D187 -1.98717 0.00013 -0.00061 0.03036 0.02975 -1.95742 D188 2.20180 0.00039 -0.00067 0.03463 0.03395 2.23576 D189 0.09751 0.00039 -0.00054 0.03024 0.02969 0.12721 D190 3.13645 0.00002 -0.00004 0.00186 0.00183 3.13828 D191 -0.00296 0.00005 0.00004 0.00095 0.00099 -0.00196 D192 0.00886 -0.00011 0.00024 -0.00897 -0.00875 0.00011 D193 -3.13055 -0.00008 0.00032 -0.00989 -0.00959 -3.14013 D194 -3.14132 -0.00006 0.00000 -0.00198 -0.00198 3.13988 D195 -0.00083 0.00002 0.00005 -0.00061 -0.00057 -0.00139 D196 0.00249 -0.00002 0.00009 -0.00292 -0.00283 -0.00034 D197 -3.14020 0.00005 0.00013 -0.00154 -0.00142 3.14157 D198 -3.13444 -0.00008 -0.00008 -0.00023 -0.00032 -3.13475 D199 0.00680 -0.00005 -0.00005 -0.00032 -0.00037 0.00643 D200 0.00606 -0.00001 -0.00004 0.00114 0.00110 0.00716 D201 -3.13589 0.00002 -0.00001 0.00106 0.00105 -3.13484 D202 -0.00866 0.00002 -0.00003 0.00084 0.00081 -0.00785 D203 3.12764 -0.00002 0.00005 -0.00254 -0.00248 3.12516 D204 3.13258 0.00005 -0.00000 0.00076 0.00076 3.13334 D205 -0.01430 0.00001 0.00009 -0.00262 -0.00253 -0.01683 D206 -0.77813 -0.00028 0.00050 -0.02930 -0.02880 -0.80693 D207 -2.88741 -0.00029 0.00047 -0.02807 -0.02760 -2.91501 D208 1.30288 -0.00026 0.00053 -0.02995 -0.02942 1.27347 D209 2.36891 -0.00024 0.00042 -0.02582 -0.02541 2.34351 D210 0.25964 -0.00025 0.00038 -0.02459 -0.02421 0.23543 D211 -1.83326 -0.00022 0.00044 -0.02647 -0.02602 -1.85928 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.412665 0.001800 NO RMS Displacement 0.074200 0.001200 NO Predicted change in Energy=-1.630003D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:31:01 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.29D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.794880 -0.160922 -1.090261 2 13 0 2.082798 0.056067 0.911539 3 6 0 -1.109574 2.325357 0.211409 4 6 0 -2.205603 3.127486 0.510144 5 1 0 -3.114747 2.653547 0.865156 6 6 0 -2.191716 4.519211 0.325138 7 1 0 -3.066378 5.104221 0.592917 8 6 0 -1.086067 5.115279 -0.224755 9 1 0 -1.052572 6.188165 -0.389296 10 6 0 0.028007 4.335169 -0.628640 11 6 0 1.125480 4.989445 -1.245167 12 1 0 1.076943 6.066145 -1.378863 13 6 0 2.225225 4.278047 -1.649204 14 1 0 3.080455 4.778139 -2.093446 15 6 0 2.259902 2.886418 -1.457938 16 1 0 3.167527 2.350636 -1.714675 17 6 0 1.193742 2.187935 -0.905079 18 6 0 0.040867 2.905649 -0.428893 19 6 0 -2.230975 0.396636 1.187263 20 6 0 -2.403151 0.687928 2.687992 21 6 0 -2.216101 -0.644124 3.465665 22 1 0 -1.250583 -1.105247 3.250026 23 1 0 -3.013355 -1.357042 3.256542 24 1 0 -2.245284 -0.410400 4.533663 25 6 0 -3.814088 1.222360 3.023890 26 1 0 -3.878387 1.349213 4.108698 27 1 0 -4.596288 0.524174 2.722207 28 1 0 -4.009456 2.199215 2.568257 29 6 0 -1.334837 1.663481 3.221676 30 1 0 -1.400755 2.659158 2.785626 31 1 0 -0.326176 1.278456 3.053614 32 1 0 -1.474242 1.760954 4.301950 33 6 0 -4.023946 -1.306769 0.847567 34 6 0 -5.312312 -0.792142 0.588073 35 6 0 -6.420909 -1.576112 0.919530 36 1 0 -7.416556 -1.182279 0.734369 37 6 0 -6.261436 -2.845875 1.473691 38 1 0 -7.132145 -3.440081 1.735196 39 6 0 -4.982995 -3.352927 1.679217 40 1 0 -4.852239 -4.348250 2.096330 41 6 0 -3.841443 -2.606222 1.353797 42 6 0 -5.505531 0.545385 -0.079411 43 1 0 -4.912386 1.334810 0.387383 44 1 0 -6.556163 0.844022 -0.039731 45 1 0 -5.200721 0.504090 -1.132048 46 6 0 -2.482502 -3.228907 1.543116 47 1 0 -2.449598 -3.800749 2.475571 48 1 0 -1.677913 -2.494587 1.566436 49 1 0 -2.267305 -3.918023 0.719547 50 6 0 2.318885 0.127138 -1.434860 51 53 0 -2.671257 1.276088 -2.956871 52 53 0 -0.894405 -2.339745 -1.947286 53 53 0 1.311064 -2.044869 2.046031 54 53 0 2.932946 1.841670 2.446849 55 7 0 -1.224461 0.920779 0.392779 56 7 0 -2.910542 -0.494294 0.469766 57 7 0 1.336993 0.780288 -0.706449 58 7 0 3.151952 -0.505599 -0.625400 59 6 0 2.351084 0.074970 -2.932995 60 1 0 3.328765 -0.254226 -3.288909 61 1 0 2.085709 1.041600 -3.363264 62 1 0 1.588456 -0.649420 -3.248904 63 6 0 4.278304 -1.297094 -1.013496 64 6 0 4.133323 -2.613598 -1.485257 65 6 0 2.784062 -3.247660 -1.669238 66 6 0 5.295653 -3.336996 -1.781856 67 1 0 5.196257 -4.356589 -2.144249 68 6 0 6.558888 -2.775234 -1.619188 69 1 0 7.446610 -3.355369 -1.853949 70 6 0 6.680780 -1.467608 -1.154282 71 1 0 7.663571 -1.020637 -1.030999 72 6 0 5.548539 -0.709613 -0.839769 73 6 0 5.698495 0.696576 -0.317769 74 1 0 5.017596 1.394443 -0.812668 75 1 0 6.720813 1.053150 -0.467366 76 1 0 5.474363 0.751427 0.754417 77 1 0 2.224849 -2.778252 -2.483357 78 1 0 2.169919 -3.160274 -0.767794 79 1 0 2.890188 -4.307416 -1.914446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0556607 0.0374312 0.0350694 Leave Link 202 at Sun Oct 29 05:31:01 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5537.4912005236 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2657535614 Hartrees. Nuclear repulsion after empirical dispersion term = 5537.2254469622 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:31:01 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28836 LenP2D= 84740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.31D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 783 783 783 785 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:31:05 2023, MaxMem= 1073741824 cpu: 24.7 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:31:05 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999965 -0.005754 -0.006017 0.001225 Ang= -0.96 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.96994942083 Leave Link 401 at Sun Oct 29 05:31:13 2023, MaxMem= 1073741824 cpu: 67.3 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25750353574 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25750353574 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-03 BMatP= 9.74D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.523 Goal= None Shift= 0.000 GapD= 0.523 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=1.14D-02 OVMax= 2.03D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 E= -2029.27668938114 Delta-E= -0.019185845393 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27668938114 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 9.74D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: -0.636D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=4.08D-03 DE=-1.92D-02 OVMax= 7.49D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.68D-05 CP: 1.00D+00 1.05D+00 E= -2029.27646270959 Delta-E= 0.000226671550 Rises=F Damp=F DIIS: error= 6.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27668938114 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 6.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.546D-01 0.732D+00 0.323D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.152D-01 0.675D+00 0.340D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=3.57D-03 DE= 2.27D-04 OVMax= 7.35D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 1.07D+00 3.45D-01 E= -2029.27700406221 Delta-E= -0.000541352621 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27700406221 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-05 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.190D-01 0.207D+00 0.227D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.778D-01 0.922D+00 Coeff: -0.190D-01 0.207D+00 0.227D+00 0.585D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=6.83D-04 DE=-5.41D-04 OVMax= 2.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.25D-06 CP: 1.00D+00 1.08D+00 4.62D-01 7.60D-01 E= -2029.27704618079 Delta-E= -0.000042118579 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27704618079 IErMin= 5 ErrMin= 4.79D-05 ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 4.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.142D-01 0.936D-01 0.366D+00 0.529D+00 Coeff: -0.333D-02 0.142D-01 0.936D-01 0.366D+00 0.529D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=2.68D-04 DE=-4.21D-05 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27705594839 Delta-E= -0.000009767603 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27705594839 IErMin= 1 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=2.68D-04 DE=-9.77D-06 OVMax= 9.98D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2029.27708079731 Delta-E= -0.000024848916 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27708079731 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-01 0.903D+00 Coeff: 0.972D-01 0.903D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=5.51D-04 DE=-2.48D-05 OVMax= 2.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.60D-06 CP: 1.00D+00 1.01D+00 E= -2029.27707192672 Delta-E= 0.000008870589 Rises=F Damp=F DIIS: error= 9.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27708079731 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 9.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.677D+00 0.327D+00 Coeff: -0.364D-02 0.677D+00 0.327D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=3.84D-04 DE= 8.87D-06 OVMax= 1.49D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.73D-07 CP: 1.00D+00 1.01D+00 3.35D-01 E= -2029.27708344743 Delta-E= -0.000011520715 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27708344743 IErMin= 4 ErrMin= 6.65D-06 ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02 0.441D+00 0.217D+00 0.345D+00 Coeff: -0.376D-02 0.441D+00 0.217D+00 0.345D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.65D-05 DE=-1.15D-05 OVMax= 8.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.01D+00 3.39D-01 4.92D-01 E= -2029.27708354530 Delta-E= -0.000000097864 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27708354530 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.210D+00 0.104D+00 0.209D+00 0.480D+00 Coeff: -0.194D-02 0.210D+00 0.104D+00 0.209D+00 0.480D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=7.64D-06 DE=-9.79D-08 OVMax= 1.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.98D-08 CP: 1.00D+00 1.01D+00 3.38D-01 5.20D-01 7.65D-01 E= -2029.27708354853 Delta-E= -0.000000003237 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27708354853 IErMin= 6 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-03 0.899D-01 0.446D-01 0.981D-01 0.293D+00 0.475D+00 Coeff: -0.863D-03 0.899D-01 0.446D-01 0.981D-01 0.293D+00 0.475D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=2.75D-06 DE=-3.24D-09 OVMax= 5.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.01D+00 3.38D-01 5.24D-01 7.75D-01 CP: 7.80D-01 E= -2029.27708354888 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27708354888 IErMin= 7 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.152D-01 0.763D-02 0.206D-01 0.822D-01 0.272D+00 Coeff-Com: 0.602D+00 Coeff: -0.159D-03 0.152D-01 0.763D-02 0.206D-01 0.822D-01 0.272D+00 Coeff: 0.602D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=8.66D-07 DE=-3.49D-10 OVMax= 1.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 1.00D+00 1.01D+00 3.38D-01 5.24D-01 7.84D-01 CP: 8.24D-01 7.60D-01 E= -2029.27708354892 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27708354892 IErMin= 8 ErrMin= 5.54D-08 ErrMax= 5.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.302D-02-0.145D-02-0.745D-03 0.836D-02 0.101D+00 Coeff-Com: 0.369D+00 0.527D+00 Coeff: 0.219D-04-0.302D-02-0.145D-02-0.745D-03 0.836D-02 0.101D+00 Coeff: 0.369D+00 0.527D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=2.42D-07 DE=-4.00D-11 OVMax= 5.78D-07 SCF Done: E(RB3LYP) = -2029.27708355 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0226 KE= 1.984444179227D+03 PE=-1.579052175551D+04 EE= 6.239575045769D+03 Leave Link 502 at Sun Oct 29 05:34:59 2023, MaxMem= 1073741824 cpu: 1800.6 elap: 225.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28836 LenP2D= 84740. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:35:01 2023, MaxMem= 1073741824 cpu: 16.9 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:35:01 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:36:28 2023, MaxMem= 1073741824 cpu: 696.2 elap: 87.2 (Enter /opt/g16/l716.exe) Dipole =-2.84040917D-02 4.35578104D-01 8.52917407D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001923937 -0.001849624 -0.001973879 2 13 -0.001669349 -0.001648468 0.001505244 3 6 -0.000557804 0.000356855 0.001934445 4 6 -0.000660378 -0.001193710 0.000824600 5 1 -0.002476076 0.001320760 0.000764461 6 6 0.000073104 -0.000064601 0.000115369 7 1 -0.000294052 -0.000159487 0.000002885 8 6 -0.000376427 0.000033843 0.000194946 9 1 -0.000040138 -0.000414098 -0.000083643 10 6 -0.000003752 0.000502124 0.000156039 11 6 -0.000067415 0.000043177 0.000054116 12 1 0.000011064 -0.000449699 -0.000119365 13 6 0.000003840 0.000536011 0.000125527 14 1 0.000279040 -0.000130265 -0.000012933 15 6 0.000681507 0.000714431 -0.000056855 16 1 0.000771854 0.000417748 0.000107540 17 6 0.002155342 -0.001200622 -0.002768025 18 6 0.000233659 -0.000481375 -0.000255056 19 6 -0.002547282 -0.001723604 0.001031215 20 6 -0.000216717 -0.000270143 -0.002343083 21 6 0.000625371 0.001049207 -0.000373535 22 1 0.000981440 0.000765093 -0.000320124 23 1 -0.000999309 0.001479905 -0.000818947 24 1 -0.000172043 -0.000012251 -0.000087187 25 6 -0.000009291 0.001585872 0.001257866 26 1 0.000050079 0.000061745 0.000129726 27 1 -0.000041693 0.000448012 0.000205091 28 1 -0.000120613 -0.002118760 -0.001019687 29 6 -0.000015557 -0.000784800 0.000337299 30 1 0.000156322 -0.000603406 -0.000102937 31 1 0.000216597 0.000659466 0.000471460 32 1 -0.000205985 -0.000336789 -0.000060727 33 6 -0.000905732 -0.001410427 0.000186937 34 6 0.000857923 -0.001304454 0.000623534 35 6 -0.000561399 -0.000119595 -0.000556062 36 1 -0.000358700 -0.000244374 -0.000058706 37 6 -0.000251733 0.000282350 0.000010968 38 1 -0.000196070 0.000193673 0.000155843 39 6 -0.000018282 0.000534808 0.000473958 40 1 0.000085774 0.000389013 0.000361218 41 6 0.001416538 -0.000003806 -0.000310053 42 6 -0.000065135 -0.000149363 0.000039361 43 1 0.000183732 0.000144960 0.000143740 44 1 -0.000369539 -0.000029058 0.000478951 45 1 0.000419826 0.000596484 -0.001256895 46 6 -0.000914635 0.000386130 0.001855088 47 1 -0.000558442 0.000120575 0.000226692 48 1 0.001470560 -0.002074421 0.001367727 49 1 -0.000317013 0.000125860 -0.000335635 50 6 0.000686600 -0.000226844 -0.002005858 51 53 -0.000253352 0.000438552 0.000339911 52 53 -0.001656747 -0.000195917 -0.000707295 53 53 0.000721398 0.000574444 -0.000041749 54 53 0.000362945 0.000319991 -0.000282042 55 7 0.002812325 0.001611743 0.000256279 56 7 -0.000521715 0.001818547 -0.000508127 57 7 -0.005023196 0.000144817 0.002086303 58 7 0.004795774 0.000757106 0.003095109 59 6 0.001059655 -0.000035984 -0.003063948 60 1 0.000303630 0.000401497 0.000121553 61 1 0.000083352 -0.001022784 -0.000326955 62 1 -0.001416489 0.000563392 -0.000456355 63 6 -0.001136001 0.000626952 -0.000948710 64 6 -0.001462318 -0.000039792 -0.000146260 65 6 0.001220559 -0.000055483 -0.000866537 66 6 -0.000040786 0.000573212 0.000283258 67 1 -0.000041593 0.000403482 -0.000259090 68 6 0.000260481 0.000068174 0.000033722 69 1 0.000249520 0.000199767 -0.000074281 70 6 0.000703637 -0.000020590 0.000476661 71 1 0.000411140 -0.000249613 -0.000033695 72 6 -0.000257475 -0.000754598 0.000244023 73 6 0.000012569 -0.000482793 -0.000668642 74 1 -0.000408298 0.000198532 -0.000140596 75 1 0.000371068 -0.000044093 -0.000434320 76 1 -0.000147155 0.000369419 0.001155504 77 1 0.000500743 -0.000142923 0.000056667 78 1 -0.000233914 -0.000103875 0.001151389 79 1 0.000436698 0.000334759 -0.000564429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023196 RMS 0.000979808 Leave Link 716 at Sun Oct 29 05:36:29 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007135999 RMS 0.001397565 Search for a local minimum. Step number 11 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13976D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 11 DE= -6.11D-04 DEPred=-1.63D-03 R= 3.75D-01 Trust test= 3.75D-01 RLast= 3.43D-01 DXMaxT set to 8.92D-02 ITU= 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00282 0.00305 0.00362 0.00556 Eigenvalues --- 0.00877 0.00897 0.00929 0.01010 0.01212 Eigenvalues --- 0.01288 0.01350 0.01429 0.01494 0.01513 Eigenvalues --- 0.01518 0.01538 0.01554 0.01569 0.01602 Eigenvalues --- 0.01654 0.01683 0.01696 0.01738 0.01751 Eigenvalues --- 0.01776 0.01835 0.01914 0.01927 0.01989 Eigenvalues --- 0.02015 0.02021 0.02037 0.02049 0.02086 Eigenvalues --- 0.02091 0.02094 0.02104 0.02105 0.02118 Eigenvalues --- 0.02125 0.02141 0.02147 0.02148 0.02154 Eigenvalues --- 0.02165 0.02278 0.02280 0.02311 0.03058 Eigenvalues --- 0.04330 0.04524 0.05158 0.05194 0.05256 Eigenvalues --- 0.05386 0.05505 0.05762 0.05783 0.05833 Eigenvalues --- 0.05854 0.05973 0.06295 0.07040 0.07076 Eigenvalues --- 0.07155 0.07181 0.07218 0.07287 0.07321 Eigenvalues --- 0.07337 0.07402 0.07439 0.07476 0.07982 Eigenvalues --- 0.08448 0.08535 0.08767 0.08938 0.09597 Eigenvalues --- 0.09856 0.12533 0.13445 0.14390 0.14781 Eigenvalues --- 0.14907 0.15455 0.15849 0.15941 0.15964 Eigenvalues --- 0.15982 0.15988 0.15991 0.15993 0.15994 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16025 Eigenvalues --- 0.16052 0.16129 0.16855 0.17636 0.18597 Eigenvalues --- 0.18880 0.20108 0.20271 0.21429 0.22034 Eigenvalues --- 0.22045 0.22123 0.22203 0.23151 0.23303 Eigenvalues --- 0.23454 0.23544 0.24064 0.24113 0.24410 Eigenvalues --- 0.24575 0.24769 0.24836 0.24864 0.24904 Eigenvalues --- 0.24913 0.24986 0.24990 0.25093 0.25187 Eigenvalues --- 0.26703 0.28494 0.28801 0.29039 0.29467 Eigenvalues --- 0.31405 0.31913 0.32373 0.32694 0.32896 Eigenvalues --- 0.33002 0.33038 0.33062 0.33238 0.33293 Eigenvalues --- 0.33390 0.33521 0.33554 0.33623 0.33717 Eigenvalues --- 0.33805 0.33841 0.33886 0.33955 0.33981 Eigenvalues --- 0.33988 0.34002 0.34012 0.34030 0.34059 Eigenvalues --- 0.34093 0.34173 0.34206 0.34367 0.34539 Eigenvalues --- 0.34757 0.34817 0.34819 0.34822 0.34858 Eigenvalues --- 0.34938 0.34965 0.34968 0.34980 0.35047 Eigenvalues --- 0.35078 0.35350 0.35372 0.36310 0.37246 Eigenvalues --- 0.37618 0.38365 0.39825 0.40153 0.40334 Eigenvalues --- 0.40474 0.40764 0.40902 0.41117 0.41165 Eigenvalues --- 0.41360 0.42205 0.42507 0.42826 0.43688 Eigenvalues --- 0.43763 0.44779 0.45177 0.45252 0.45294 Eigenvalues --- 0.45847 0.46111 0.46203 0.46325 0.48669 Eigenvalues --- 0.49981 0.50645 0.53198 0.59235 0.74058 Eigenvalues --- 2.56375 RFO step: Lambda=-2.26217715D-03 EMin= 2.50628745D-03 Quartic linear search produced a step of -0.33237. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06708137 RMS(Int)= 0.00052170 Iteration 2 RMS(Cart)= 0.00234282 RMS(Int)= 0.00003308 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003308 ITry= 1 IFail=0 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74967 0.00042 -0.00258 0.01038 0.00780 4.75747 R2 4.74039 0.00050 -0.00066 0.00726 0.00660 4.74700 R3 3.63244 -0.00145 0.00296 -0.01233 -0.00931 3.62312 R4 3.67867 -0.00242 0.00011 -0.00470 -0.00468 3.67400 R5 4.74189 -0.00025 -0.00253 0.00774 0.00520 4.74709 R6 4.73123 0.00028 -0.00220 0.00915 0.00695 4.73818 R7 3.63428 -0.00042 0.00167 -0.00579 -0.00409 3.63019 R8 3.69379 -0.00200 0.00365 -0.01387 -0.01026 3.68353 R9 2.62796 -0.00266 -0.00084 -0.00047 -0.00131 2.62665 R10 2.71900 -0.00471 0.00003 -0.00148 -0.00145 2.71755 R11 2.68509 0.00062 0.00050 0.00051 0.00100 2.68610 R12 2.05033 -0.00290 -0.00024 -0.00439 -0.00463 2.04570 R13 2.65324 0.00071 0.00002 -0.00043 -0.00041 2.65284 R14 2.05188 -0.00032 -0.00013 -0.00006 -0.00019 2.05169 R15 2.59116 0.00049 0.00045 -0.00245 -0.00200 2.58915 R16 2.05214 -0.00042 -0.00022 0.00010 -0.00012 2.05202 R17 2.68105 -0.00100 0.00061 -0.00363 -0.00302 2.67803 R18 2.68090 -0.00045 0.00014 -0.00123 -0.00109 2.67981 R19 2.72775 -0.00170 0.00009 0.00012 0.00022 2.72797 R20 2.05234 -0.00046 -0.00022 0.00005 -0.00017 2.05218 R21 2.59022 0.00023 0.00066 -0.00310 -0.00244 2.58778 R22 2.05178 -0.00029 -0.00011 -0.00008 -0.00019 2.05159 R23 2.65533 0.00094 -0.00026 0.00065 0.00039 2.65572 R24 2.04995 -0.00082 -0.00026 -0.00001 -0.00028 2.04967 R25 2.62545 -0.00018 0.00066 -0.00269 -0.00203 2.62342 R26 2.71949 -0.00508 -0.00111 0.00103 -0.00009 2.71941 R27 2.70002 -0.00074 -0.00010 -0.00158 -0.00168 2.69835 R28 2.90716 0.00300 0.00428 -0.00582 -0.00154 2.90562 R29 2.61780 0.00017 0.00066 0.00114 0.00188 2.61968 R30 2.51438 0.00317 -0.00277 0.01021 0.00741 2.52180 R31 2.93615 -0.00217 -0.00250 0.00376 0.00127 2.93742 R32 2.92095 -0.00025 0.00049 -0.00140 -0.00091 2.92004 R33 2.91399 -0.00100 -0.00081 0.00106 0.00026 2.91425 R34 2.06263 -0.00125 -0.00055 -0.00026 -0.00081 2.06181 R35 2.05937 -0.00186 -0.00067 0.00028 -0.00039 2.05898 R36 2.06672 0.00008 0.00015 -0.00034 -0.00018 2.06654 R37 2.06753 -0.00012 0.00003 -0.00022 -0.00019 2.06734 R38 2.06172 -0.00025 0.00029 -0.00153 -0.00124 2.06048 R39 2.07010 -0.00233 -0.00055 -0.00248 -0.00302 2.06708 R40 2.05786 -0.00059 -0.00045 -0.00018 -0.00063 2.05723 R41 2.06481 -0.00035 -0.00090 0.00199 0.00109 2.06590 R42 2.06657 0.00002 0.00010 -0.00023 -0.00013 2.06644 R43 2.66717 0.00029 0.00018 0.00030 0.00048 2.66765 R44 2.65784 -0.00019 -0.00112 0.00322 0.00210 2.65994 R45 2.70073 0.00058 0.00067 -0.00096 -0.00029 2.70044 R46 2.64120 -0.00075 0.00008 -0.00110 -0.00102 2.64017 R47 2.84832 0.00028 0.00050 -0.00075 -0.00025 2.84807 R48 2.05338 -0.00043 -0.00005 -0.00043 -0.00048 2.05290 R49 2.63536 -0.00106 -0.00006 -0.00114 -0.00119 2.63416 R50 2.05242 -0.00030 -0.00017 0.00011 -0.00006 2.05236 R51 2.62784 -0.00094 0.00020 -0.00169 -0.00149 2.62635 R52 2.05429 -0.00050 -0.00010 -0.00040 -0.00050 2.05379 R53 2.65007 -0.00096 -0.00024 -0.00022 -0.00047 2.64961 R54 2.84735 0.00055 0.00030 -0.00094 -0.00064 2.84670 R55 2.06397 -0.00006 -0.00031 0.00013 -0.00018 2.06378 R56 2.06542 -0.00039 -0.00010 -0.00023 -0.00033 2.06509 R57 2.07238 -0.00133 -0.00055 0.00001 -0.00054 2.07185 R58 2.06799 -0.00024 -0.00031 0.00061 0.00031 2.06829 R59 2.05896 -0.00254 -0.00009 -0.00296 -0.00305 2.05591 R60 2.06962 -0.00027 -0.00010 -0.00035 -0.00045 2.06917 R61 2.61937 -0.00452 -0.00043 -0.00389 -0.00428 2.61509 R62 2.49958 -0.00482 -0.00251 0.00359 0.00106 2.50064 R63 2.83343 -0.00373 -0.00060 -0.00379 -0.00439 2.82905 R64 2.70287 -0.00104 -0.00004 -0.00067 -0.00071 2.70216 R65 2.06223 -0.00035 -0.00024 0.00024 -0.00000 2.06223 R66 2.06139 -0.00102 -0.00007 -0.00102 -0.00109 2.06029 R67 2.07538 -0.00149 -0.00094 0.00046 -0.00049 2.07489 R68 2.65690 -0.00079 0.00034 -0.00156 -0.00122 2.65569 R69 2.66499 -0.00073 -0.00058 0.00086 0.00028 2.66527 R70 2.83861 0.00168 0.00103 -0.00115 -0.00012 2.83849 R71 2.64716 -0.00097 -0.00016 -0.00051 -0.00067 2.64649 R72 2.06651 0.00023 -0.00066 0.00204 0.00138 2.06789 R73 2.06786 -0.00109 -0.00009 -0.00143 -0.00152 2.06634 R74 2.06532 -0.00051 -0.00019 -0.00012 -0.00031 2.06501 R75 2.05344 -0.00047 -0.00007 -0.00046 -0.00052 2.05292 R76 2.63059 -0.00072 0.00014 -0.00120 -0.00106 2.62953 R77 2.05252 -0.00033 -0.00018 0.00011 -0.00008 2.05245 R78 2.63268 -0.00040 -0.00001 -0.00054 -0.00055 2.63214 R79 2.05352 -0.00047 -0.00004 -0.00052 -0.00056 2.05295 R80 2.64254 -0.00069 -0.00010 -0.00048 -0.00058 2.64196 R81 2.84863 0.00009 0.00035 -0.00091 -0.00057 2.84806 R82 2.06626 -0.00018 -0.00015 0.00028 0.00012 2.06639 R83 2.06548 -0.00042 -0.00007 -0.00035 -0.00042 2.06506 R84 2.07253 -0.00116 -0.00037 -0.00045 -0.00082 2.07170 A1 1.94769 0.00127 -0.00188 0.00702 0.00499 1.95268 A2 1.93341 0.00004 0.00889 -0.02610 -0.01723 1.91617 A3 2.08660 0.00169 -0.00308 0.01039 0.00726 2.09386 A4 2.27293 -0.00244 -0.00343 0.00268 -0.00086 2.27207 A5 1.90792 -0.00133 -0.00167 0.00950 0.00782 1.91574 A6 1.21125 0.00102 -0.00091 0.00365 0.00280 1.21406 A7 2.00900 -0.00029 -0.00446 0.01234 0.00781 2.01681 A8 2.18510 -0.00096 -0.00143 0.00137 -0.00009 2.18502 A9 1.85785 0.00017 -0.00103 0.00440 0.00335 1.86120 A10 1.95954 0.00065 0.00887 -0.02478 -0.01590 1.94364 A11 2.09599 0.00185 -0.00120 0.00639 0.00519 2.10118 A12 1.22261 -0.00126 -0.00103 0.00165 0.00062 1.22323 A13 2.08649 -0.00095 -0.00058 -0.00178 -0.00236 2.08412 A14 2.07035 0.00714 0.00161 0.00027 0.00187 2.07222 A15 2.11780 -0.00613 -0.00111 0.00142 0.00032 2.11812 A16 2.07001 0.00012 -0.00036 0.00066 0.00030 2.07031 A17 2.13606 -0.00021 0.00074 0.00023 0.00097 2.13703 A18 2.07646 0.00010 -0.00035 -0.00080 -0.00116 2.07530 A19 2.08701 -0.00018 -0.00085 0.00227 0.00143 2.08844 A20 2.08486 0.00036 -0.00023 0.00103 0.00079 2.08565 A21 2.11091 -0.00018 0.00112 -0.00346 -0.00234 2.10857 A22 2.11194 0.00052 0.00045 -0.00055 -0.00009 2.11185 A23 2.10403 -0.00099 -0.00010 -0.00144 -0.00154 2.10249 A24 2.06677 0.00046 -0.00039 0.00197 0.00158 2.06835 A25 2.06871 0.00235 0.00091 -0.00367 -0.00276 2.06594 A26 2.10848 -0.00151 -0.00052 0.00140 0.00087 2.10935 A27 2.10596 -0.00084 -0.00040 0.00224 0.00184 2.10780 A28 2.06706 0.00030 -0.00063 0.00209 0.00145 2.06850 A29 2.10531 -0.00072 0.00009 -0.00079 -0.00072 2.10458 A30 2.11077 0.00043 0.00054 -0.00120 -0.00067 2.11010 A31 2.11010 -0.00002 0.00066 -0.00164 -0.00097 2.10913 A32 2.08713 0.00001 -0.00035 0.00052 0.00016 2.08729 A33 2.08566 0.00002 -0.00026 0.00103 0.00078 2.08645 A34 2.06871 0.00015 -0.00084 0.00205 0.00122 2.06993 A35 2.13311 -0.00042 0.00033 0.00012 0.00045 2.13355 A36 2.08052 0.00027 0.00050 -0.00208 -0.00157 2.07895 A37 2.08945 -0.00066 -0.00041 0.00137 0.00091 2.09036 A38 2.06427 0.00679 0.00436 -0.01258 -0.00826 2.05601 A39 2.12429 -0.00602 -0.00357 0.01247 0.00888 2.13317 A40 2.04190 0.00327 0.00068 0.00029 0.00095 2.04285 A41 2.19772 -0.00592 -0.00136 0.00209 0.00072 2.19843 A42 2.04346 0.00264 0.00064 -0.00248 -0.00186 2.04160 A43 2.17627 -0.00368 -0.00017 0.00308 0.00287 2.17913 A44 2.20889 0.00503 -0.00021 0.00240 0.00213 2.21103 A45 1.89144 -0.00123 0.00044 -0.00519 -0.00465 1.88679 A46 1.88857 0.00241 0.00655 -0.01733 -0.01078 1.87779 A47 1.96018 -0.00068 -0.00276 0.01098 0.00821 1.96839 A48 1.96045 -0.00113 0.00015 -0.00000 0.00013 1.96059 A49 1.87291 -0.00078 -0.00473 0.00889 0.00416 1.87707 A50 1.86058 -0.00100 -0.00178 0.00261 0.00082 1.86141 A51 1.91607 0.00118 0.00245 -0.00534 -0.00288 1.91318 A52 1.94959 -0.00020 0.00055 -0.00232 -0.00177 1.94782 A53 1.95706 -0.00004 0.00017 -0.00120 -0.00103 1.95603 A54 1.87795 0.00003 -0.00152 0.00576 0.00424 1.88219 A55 1.91013 0.00036 0.00100 -0.00267 -0.00168 1.90845 A56 1.88264 -0.00005 -0.00082 0.00240 0.00158 1.88422 A57 1.88355 -0.00011 0.00052 -0.00164 -0.00112 1.88243 A58 1.88515 0.00006 -0.00211 0.00605 0.00394 1.88909 A59 1.95313 0.00014 -0.00228 0.00705 0.00478 1.95791 A60 1.96138 0.00036 0.00412 -0.00905 -0.00493 1.95646 A61 1.88203 0.00001 0.00071 -0.00228 -0.00158 1.88045 A62 1.87395 -0.00021 0.00003 -0.00170 -0.00167 1.87228 A63 1.90475 -0.00037 -0.00053 -0.00013 -0.00066 1.90409 A64 1.98005 -0.00045 -0.00077 0.00229 0.00152 1.98157 A65 1.94270 0.00036 -0.00106 0.00392 0.00286 1.94555 A66 1.88594 0.00003 0.00120 -0.00304 -0.00184 1.88411 A67 1.89281 -0.00018 0.00047 -0.00328 -0.00281 1.89000 A68 1.88214 0.00026 0.00026 -0.00031 -0.00005 1.88209 A69 1.87656 -0.00000 -0.00003 0.00023 0.00020 1.87676 A70 2.11940 -0.00069 0.00064 -0.00382 -0.00324 2.11616 A71 2.04346 0.00116 -0.00000 0.00018 0.00012 2.04358 A72 2.11682 -0.00054 -0.00045 0.00191 0.00141 2.11823 A73 2.06680 -0.00003 -0.00039 0.00144 0.00104 2.06784 A74 2.11999 0.00029 0.00118 -0.00250 -0.00131 2.11867 A75 2.09565 -0.00024 -0.00069 0.00102 0.00033 2.09598 A76 2.07496 -0.00006 -0.00036 0.00127 0.00091 2.07587 A77 2.11093 0.00030 0.00010 0.00004 0.00013 2.11106 A78 2.09729 -0.00024 0.00026 -0.00133 -0.00107 2.09622 A79 2.09687 -0.00004 0.00028 -0.00086 -0.00058 2.09629 A80 2.08962 -0.00008 -0.00045 0.00083 0.00035 2.08997 A81 2.09666 0.00011 0.00017 -0.00004 0.00012 2.09678 A82 2.09571 -0.00012 0.00026 -0.00114 -0.00089 2.09482 A83 2.11756 0.00018 0.00054 -0.00114 -0.00060 2.11696 A84 2.06991 -0.00006 -0.00080 0.00227 0.00146 2.07137 A85 2.05991 0.00025 -0.00046 0.00174 0.00126 2.06117 A86 2.14608 -0.00030 -0.00024 0.00050 0.00024 2.14632 A87 2.07712 0.00003 0.00061 -0.00233 -0.00174 2.07538 A88 1.96330 0.00020 0.00068 -0.00021 0.00047 1.96377 A89 1.92796 0.00019 -0.00115 0.00431 0.00316 1.93111 A90 1.93480 0.00070 0.00022 0.00060 0.00082 1.93562 A91 1.88497 -0.00018 0.00072 -0.00258 -0.00186 1.88311 A92 1.86137 -0.00045 -0.00025 -0.00086 -0.00111 1.86026 A93 1.88842 -0.00053 -0.00021 -0.00157 -0.00178 1.88664 A94 1.92851 0.00086 -0.00060 0.00512 0.00452 1.93302 A95 1.97162 0.00033 0.00027 -0.00064 -0.00038 1.97124 A96 1.92065 0.00012 0.00008 0.00014 0.00021 1.92087 A97 1.88782 -0.00013 0.00106 -0.00262 -0.00156 1.88625 A98 1.88183 -0.00039 0.00036 -0.00196 -0.00159 1.88024 A99 1.87032 -0.00088 -0.00116 -0.00032 -0.00147 1.86884 A100 1.92833 0.00171 0.00163 -0.00418 -0.00256 1.92576 A101 2.16118 -0.00085 -0.00218 0.00572 0.00352 2.16470 A102 2.19110 -0.00090 0.00064 -0.00225 -0.00162 2.18948 A103 2.07349 -0.00118 -0.00894 0.02014 0.01087 2.08436 A104 1.58475 0.00032 -0.00078 0.00346 0.00261 1.58736 A105 2.10131 0.00301 -0.00065 0.02034 0.01959 2.12090 A106 1.59556 -0.00011 0.00131 -0.00199 -0.00067 1.59489 A107 2.42750 -0.00558 -0.00426 0.00371 -0.00047 2.42704 A108 2.26011 0.00569 0.00280 -0.00183 0.00105 2.26116 A109 2.12568 0.00108 -0.00862 0.03079 0.02212 2.14779 A110 1.56076 -0.00054 -0.00027 0.00120 0.00085 1.56160 A111 2.05128 0.00218 -0.00003 0.00488 0.00468 2.05596 A112 1.57003 0.00011 -0.00053 0.00246 0.00189 1.57192 A113 2.50328 0.00043 -0.00457 0.01147 0.00696 2.51024 A114 2.20761 -0.00058 0.00385 -0.01160 -0.00768 2.19993 A115 1.93436 0.00035 0.00040 0.00041 0.00081 1.93516 A116 1.93698 0.00002 -0.00054 0.00164 0.00110 1.93808 A117 1.87072 -0.00006 0.00062 -0.00156 -0.00093 1.86978 A118 1.93544 -0.00014 -0.00033 0.00024 -0.00009 1.93535 A119 1.90639 -0.00023 0.00132 -0.00477 -0.00345 1.90294 A120 1.87768 0.00005 -0.00146 0.00395 0.00249 1.88017 A121 2.12705 -0.00412 0.00027 -0.00603 -0.00576 2.12129 A122 2.03237 0.00353 -0.00087 0.00713 0.00626 2.03863 A123 2.12267 0.00059 0.00058 -0.00104 -0.00046 2.12221 A124 2.12818 -0.00143 0.00119 -0.00549 -0.00429 2.12389 A125 2.05899 0.00009 -0.00061 0.00196 0.00135 2.06034 A126 2.09601 0.00133 -0.00060 0.00355 0.00295 2.09896 A127 1.94908 0.00054 0.00173 -0.00315 -0.00142 1.94766 A128 1.94929 0.00031 -0.00001 0.00042 0.00041 1.94970 A129 1.92790 0.00037 -0.00155 0.00615 0.00459 1.93249 A130 1.86712 -0.00054 0.00017 -0.00234 -0.00218 1.86495 A131 1.87428 -0.00024 -0.00006 0.00028 0.00022 1.87450 A132 1.89311 -0.00052 -0.00028 -0.00160 -0.00188 1.89123 A133 2.07061 0.00016 -0.00047 0.00173 0.00126 2.07187 A134 2.11745 -0.00032 0.00033 -0.00149 -0.00115 2.11630 A135 2.09512 0.00016 0.00014 -0.00025 -0.00011 2.09501 A136 2.09541 0.00000 0.00013 -0.00029 -0.00017 2.09524 A137 2.09113 0.00005 -0.00022 0.00072 0.00050 2.09163 A138 2.09665 -0.00006 0.00009 -0.00043 -0.00034 2.09631 A139 2.09793 -0.00022 0.00016 -0.00100 -0.00085 2.09708 A140 2.10946 0.00041 0.00016 0.00025 0.00041 2.10987 A141 2.07579 -0.00018 -0.00032 0.00076 0.00043 2.07623 A142 2.06665 -0.00082 -0.00025 -0.00040 -0.00065 2.06600 A143 2.11865 0.00080 -0.00016 0.00150 0.00134 2.12000 A144 2.09785 0.00003 0.00042 -0.00112 -0.00071 2.09714 A145 1.95702 0.00043 0.00010 0.00109 0.00118 1.95821 A146 1.92834 0.00016 -0.00082 0.00325 0.00242 1.93076 A147 1.94428 0.00037 0.00008 0.00070 0.00078 1.94505 A148 1.88840 -0.00030 0.00071 -0.00303 -0.00232 1.88608 A149 1.85803 -0.00036 0.00007 -0.00108 -0.00101 1.85702 A150 1.88455 -0.00036 -0.00008 -0.00128 -0.00136 1.88319 D1 -0.20182 -0.00134 0.00391 -0.01876 -0.01485 -0.21667 D2 1.99402 0.00204 -0.00091 0.01664 0.01568 2.00971 D3 2.35987 -0.00309 0.01168 -0.05217 -0.04044 2.31943 D4 -1.72746 0.00029 0.00685 -0.01677 -0.00991 -1.73737 D5 -2.20713 -0.00343 0.00963 -0.03726 -0.02756 -2.23469 D6 -0.01128 -0.00005 0.00481 -0.00186 0.00297 -0.00831 D7 -1.78342 -0.00008 -0.01578 0.03347 0.01769 -1.76573 D8 1.35315 0.00029 -0.00321 0.01017 0.00705 1.36020 D9 2.22526 -0.00217 -0.00850 0.00339 -0.00516 2.22010 D10 -0.92135 -0.00180 0.00407 -0.01992 -0.01581 -0.93716 D11 0.01175 0.00004 -0.00501 0.00189 -0.00312 0.00863 D12 -3.13486 0.00040 0.00756 -0.02142 -0.01376 3.13456 D13 2.49227 -0.00263 0.00684 -0.03693 -0.03009 2.46219 D14 -1.65253 0.00009 0.00346 -0.01822 -0.01474 -1.66727 D15 -0.09453 -0.00143 0.00184 -0.01804 -0.01623 -0.11077 D16 2.04385 0.00129 -0.00155 0.00067 -0.00089 2.04296 D17 -2.10730 -0.00298 0.00528 -0.03069 -0.02544 -2.13275 D18 0.03108 -0.00026 0.00190 -0.01197 -0.01010 0.02098 D19 2.09942 -0.00096 -0.00342 0.01324 0.00980 2.10922 D20 -0.96407 -0.00029 0.01233 -0.02598 -0.01365 -0.97772 D21 -1.86193 0.00054 -0.01219 0.04240 0.03023 -1.83169 D22 1.35776 0.00121 0.00357 0.00318 0.00678 1.36454 D23 -0.03257 0.00027 -0.00202 0.01264 0.01063 -0.02194 D24 -3.09606 0.00094 0.01374 -0.02658 -0.01283 -3.10889 D25 2.99581 0.00005 0.00123 -0.00247 -0.00124 2.99458 D26 -0.10658 -0.00019 0.00059 -0.00519 -0.00458 -0.11116 D27 -0.00753 0.00009 0.00200 -0.00187 0.00014 -0.00739 D28 -3.10992 -0.00015 0.00137 -0.00458 -0.00321 -3.11313 D29 0.08574 0.00015 0.00097 -0.00496 -0.00399 0.08175 D30 -3.03921 0.00061 0.00373 0.00287 0.00662 -3.03259 D31 3.08522 0.00120 0.00040 -0.00568 -0.00529 3.07993 D32 -0.03973 0.00166 0.00316 0.00215 0.00533 -0.03440 D33 1.60415 0.00145 0.01429 -0.03267 -0.01827 1.58588 D34 -0.31461 -0.00043 0.02308 -0.07035 -0.04738 -0.36199 D35 -1.39661 0.00103 0.01503 -0.03180 -0.01665 -1.41326 D36 2.96782 -0.00085 0.02382 -0.06947 -0.04576 2.92206 D37 -3.11963 0.00019 0.00008 0.00353 0.00362 -3.11601 D38 0.05222 0.00018 -0.00192 0.00970 0.00778 0.06001 D39 0.06131 -0.00006 -0.00055 0.00077 0.00023 0.06154 D40 -3.05003 -0.00006 -0.00255 0.00694 0.00440 -3.04563 D41 3.12966 -0.00010 0.00028 -0.00391 -0.00363 3.12603 D42 0.02051 0.00008 0.00165 -0.00348 -0.00183 0.01869 D43 0.01875 -0.00011 -0.00173 0.00225 0.00052 0.01927 D44 -3.09039 0.00007 -0.00036 0.00268 0.00232 -3.08807 D45 3.09487 -0.00041 -0.00095 -0.01041 -0.01136 3.08351 D46 -0.03667 -0.00023 -0.00004 -0.00682 -0.00685 -0.04352 D47 -0.01511 -0.00024 0.00037 -0.00994 -0.00958 -0.02468 D48 3.13654 -0.00006 0.00128 -0.00635 -0.00506 3.13148 D49 0.00841 0.00020 0.00170 0.00141 0.00311 0.01151 D50 3.13880 0.00045 0.00118 0.01070 0.01188 -3.13251 D51 3.13996 0.00002 0.00079 -0.00218 -0.00141 3.13856 D52 -0.01283 0.00027 0.00027 0.00711 0.00736 -0.00547 D53 -0.01671 0.00012 -0.00128 0.01083 0.00956 -0.00715 D54 3.10975 -0.00039 -0.00382 0.00375 -0.00006 3.10969 D55 3.13515 0.00028 -0.00035 0.01453 0.01421 -3.13383 D56 -0.02158 -0.00022 -0.00289 0.00745 0.00459 -0.01699 D57 -3.10822 -0.00030 -0.00054 -0.00717 -0.00769 -3.11591 D58 0.00741 -0.00011 0.00233 -0.01116 -0.00884 -0.00143 D59 0.02189 -0.00005 -0.00108 0.00237 0.00130 0.02319 D60 3.13752 0.00015 0.00179 -0.00161 0.00016 3.13768 D61 -3.06193 -0.00035 -0.00220 -0.00231 -0.00446 -3.06639 D62 0.03494 -0.00019 -0.00229 0.00029 -0.00197 0.03297 D63 0.05407 -0.00015 0.00064 -0.00628 -0.00561 0.04845 D64 -3.13225 -0.00000 0.00055 -0.00367 -0.00312 -3.13537 D65 -0.07040 0.00031 -0.00041 0.01453 0.01411 -0.05628 D66 -3.10475 -0.00054 -0.00433 0.00069 -0.00353 -3.10828 D67 3.02618 0.00046 -0.00054 0.01725 0.01669 3.04286 D68 -0.00817 -0.00039 -0.00446 0.00342 -0.00095 -0.00913 D69 -3.09651 -0.00050 0.00016 -0.02566 -0.02554 -3.12205 D70 0.06173 -0.00004 0.00292 -0.01785 -0.01495 0.04678 D71 -0.06596 0.00120 0.00466 -0.01294 -0.00820 -0.07415 D72 3.09229 0.00165 0.00742 -0.00513 0.00239 3.09468 D73 1.54000 0.00077 0.01254 -0.04513 -0.03254 1.50747 D74 -0.34573 -0.00108 0.01927 -0.07390 -0.05469 -0.40041 D75 -1.49209 -0.00046 0.00835 -0.05850 -0.05009 -1.54218 D76 2.90536 -0.00231 0.01508 -0.08727 -0.07224 2.83312 D77 -2.02991 -0.00036 -0.00266 -0.03931 -0.04199 -2.07189 D78 2.18918 -0.00055 0.00065 -0.04566 -0.04501 2.14417 D79 0.01918 -0.00071 -0.00057 -0.04708 -0.04768 -0.02850 D80 0.97404 0.00080 -0.00201 -0.03663 -0.03863 0.93541 D81 -1.09006 0.00061 0.00130 -0.04298 -0.04165 -1.13171 D82 3.02313 0.00044 0.00008 -0.04441 -0.04432 2.97880 D83 3.04148 0.00150 -0.00642 0.00525 -0.00116 3.04032 D84 -1.06828 0.00154 -0.01821 0.04114 0.02300 -1.04528 D85 0.01628 0.00004 -0.00694 0.00259 -0.00435 0.01193 D86 2.18970 0.00008 -0.01873 0.03847 0.01981 2.20951 D87 -3.03851 -0.00079 0.00633 -0.00529 0.00100 -3.03751 D88 0.10734 -0.00105 -0.00454 0.01446 0.01005 0.11739 D89 -0.01608 -0.00004 0.00686 -0.00252 0.00431 -0.01177 D90 3.12977 -0.00031 -0.00401 0.01724 0.01336 -3.14005 D91 0.98594 -0.00020 0.00453 -0.02024 -0.01571 0.97022 D92 -1.16557 -0.00049 0.00267 -0.01411 -0.01144 -1.17701 D93 3.04906 -0.00036 0.00290 -0.01506 -0.01216 3.03690 D94 3.10487 -0.00010 0.00215 -0.01181 -0.00965 3.09522 D95 0.95336 -0.00039 0.00030 -0.00569 -0.00537 0.94799 D96 -1.11519 -0.00025 0.00052 -0.00663 -0.00609 -1.12128 D97 -1.12630 0.00038 0.00176 -0.01224 -0.01049 -1.13679 D98 3.00538 0.00008 -0.00009 -0.00612 -0.00622 2.99916 D99 0.93683 0.00022 0.00013 -0.00706 -0.00694 0.92989 D100 3.08475 0.00102 0.00539 -0.01810 -0.01272 3.07203 D101 1.01579 0.00090 0.00716 -0.02329 -0.01613 0.99966 D102 -1.13455 0.00101 0.00649 -0.02165 -0.01516 -1.14971 D103 1.01142 -0.00105 0.00196 -0.00889 -0.00693 1.00450 D104 -1.05754 -0.00117 0.00374 -0.01408 -0.01034 -1.06788 D105 3.07531 -0.00106 0.00307 -0.01244 -0.00937 3.06594 D106 -1.00406 -0.00005 0.00540 -0.01408 -0.00868 -1.01274 D107 -3.07302 -0.00018 0.00718 -0.01927 -0.01209 -3.08511 D108 1.05983 -0.00006 0.00651 -0.01763 -0.01112 1.04871 D109 1.13027 -0.00071 -0.01191 0.05203 0.04012 1.17039 D110 -1.01033 -0.00041 -0.01115 0.05166 0.04050 -0.96982 D111 -3.06703 -0.00064 -0.01124 0.05099 0.03975 -3.02728 D112 -3.08725 0.00097 -0.00496 0.03256 0.02760 -3.05965 D113 1.05534 0.00127 -0.00420 0.03219 0.02798 1.08333 D114 -1.00136 0.00104 -0.00429 0.03152 0.02722 -0.97413 D115 -1.06396 0.00012 -0.01027 0.04175 0.03148 -1.03247 D116 3.07864 0.00041 -0.00951 0.04137 0.03186 3.11050 D117 1.02193 0.00018 -0.00960 0.04070 0.03111 1.05304 D118 0.06470 0.00092 0.00047 0.01557 0.01603 0.08072 D119 -3.03532 0.00022 -0.00240 0.01687 0.01446 -3.02087 D120 3.11757 0.00008 0.00298 -0.00627 -0.00328 3.11429 D121 0.01755 -0.00062 0.00010 -0.00497 -0.00485 0.01269 D122 -0.07166 -0.00101 -0.00052 -0.01360 -0.01411 -0.08578 D123 3.05665 -0.00245 -0.00546 -0.02248 -0.02795 3.02871 D124 -3.12081 -0.00022 -0.00316 0.00926 0.00610 -3.11471 D125 0.00751 -0.00166 -0.00810 0.00038 -0.00773 -0.00022 D126 -1.51819 -0.00457 -0.02885 0.01126 -0.01758 -1.53577 D127 1.61690 -0.00412 -0.01247 -0.01893 -0.03139 1.58551 D128 1.53482 -0.00542 -0.02630 -0.01086 -0.03717 1.49765 D129 -1.61327 -0.00497 -0.00991 -0.04105 -0.05097 -1.66425 D130 3.12855 -0.00034 -0.00096 -0.00183 -0.00280 3.12575 D131 -0.01777 -0.00025 -0.00023 -0.00647 -0.00671 -0.02448 D132 -0.05402 0.00036 0.00191 -0.00320 -0.00129 -0.05531 D133 3.08285 0.00045 0.00264 -0.00783 -0.00520 3.07765 D134 -0.86625 0.00018 0.00914 -0.02564 -0.01650 -0.88275 D135 -2.97395 0.00014 0.00856 -0.02523 -0.01667 -2.99062 D136 1.21612 0.00023 0.00943 -0.02647 -0.01704 1.19908 D137 2.31759 -0.00053 0.00621 -0.02433 -0.01811 2.29948 D138 0.20989 -0.00058 0.00564 -0.02392 -0.01828 0.19161 D139 -1.88323 -0.00049 0.00651 -0.02516 -0.01865 -1.90188 D140 3.13130 0.00012 0.00008 0.00393 0.00400 3.13530 D141 -0.02014 -0.00035 0.00012 -0.00449 -0.00438 -0.02452 D142 -0.01508 0.00022 0.00082 -0.00076 0.00006 -0.01502 D143 3.11667 -0.00026 0.00086 -0.00917 -0.00832 3.10834 D144 -3.12485 0.00090 0.00144 0.00995 0.01140 -3.11345 D145 0.01261 0.00026 -0.00018 0.00653 0.00636 0.01897 D146 0.00691 0.00043 0.00148 0.00153 0.00301 0.00991 D147 -3.13882 -0.00022 -0.00014 -0.00189 -0.00203 -3.14085 D148 0.03245 0.00043 0.00037 0.00248 0.00286 0.03531 D149 -3.09640 0.00182 0.00512 0.01098 0.01610 -3.08030 D150 -3.11321 -0.00020 -0.00123 -0.00089 -0.00212 -3.11534 D151 0.04112 0.00118 0.00352 0.00760 0.01112 0.05224 D152 2.44510 0.00047 0.01416 -0.03732 -0.02316 2.42194 D153 0.32763 -0.00021 0.01304 -0.03719 -0.02415 0.30347 D154 -1.76187 0.00060 0.01429 -0.03645 -0.02217 -1.78404 D155 -0.70989 -0.00098 0.00916 -0.04625 -0.03708 -0.74697 D156 -2.82737 -0.00166 0.00804 -0.04612 -0.03807 -2.86544 D157 1.36633 -0.00085 0.00929 -0.04538 -0.03609 1.33023 D158 -0.04609 0.00031 -0.00293 0.01805 0.01510 -0.03099 D159 2.15441 0.00205 -0.01330 0.05712 0.04379 2.19820 D160 3.02211 -0.00031 -0.00167 0.00774 0.00606 3.02817 D161 -1.06057 0.00142 -0.01203 0.04681 0.03475 -1.02582 D162 0.04535 -0.00029 0.00286 -0.01766 -0.01481 0.03054 D163 3.12909 -0.00073 -0.00964 0.01276 0.00316 3.13225 D164 -3.02132 0.00034 0.00170 -0.00754 -0.00587 -3.02719 D165 0.06242 -0.00009 -0.01080 0.02288 0.01210 0.07452 D166 2.88099 -0.00001 0.01300 -0.04046 -0.02747 2.85353 D167 0.72237 -0.00010 0.01352 -0.04223 -0.02871 0.69365 D168 -1.32333 -0.00013 0.01521 -0.04695 -0.03175 -1.35508 D169 -0.34511 -0.00062 0.01447 -0.05234 -0.03787 -0.38298 D170 -2.50373 -0.00071 0.01499 -0.05411 -0.03911 -2.54285 D171 1.73375 -0.00074 0.01668 -0.05883 -0.04215 1.69160 D172 1.67464 -0.00047 -0.00768 0.01510 0.00743 1.68206 D173 -1.41731 -0.00053 -0.00718 0.01363 0.00646 -1.41085 D174 -1.36977 0.00033 0.01244 -0.03460 -0.02216 -1.39193 D175 1.82147 0.00026 0.01294 -0.03607 -0.02313 1.79835 D176 0.04912 -0.00031 -0.00286 0.00214 -0.00073 0.04840 D177 -3.08898 -0.00029 0.00074 -0.00676 -0.00602 -3.09500 D178 3.13851 -0.00017 -0.00343 0.00390 0.00047 3.13898 D179 0.00041 -0.00015 0.00017 -0.00500 -0.00482 -0.00442 D180 3.09650 0.00006 -0.00039 0.00476 0.00437 3.10087 D181 -0.03640 0.00005 -0.00150 0.00763 0.00613 -0.03027 D182 0.00442 0.00014 0.00012 0.00345 0.00356 0.00799 D183 -3.12848 0.00013 -0.00099 0.00632 0.00533 -3.12315 D184 1.18774 0.00006 -0.00621 0.02130 0.01509 1.20282 D185 -0.90227 0.00017 -0.00761 0.02616 0.01855 -0.88373 D186 -3.01082 0.00036 -0.00619 0.02369 0.01750 -2.99332 D187 -1.95742 0.00003 -0.00989 0.03038 0.02049 -1.93693 D188 2.23576 0.00014 -0.01129 0.03524 0.02395 2.25971 D189 0.12721 0.00033 -0.00987 0.03277 0.02290 0.15011 D190 3.13828 -0.00002 -0.00061 0.00174 0.00113 3.13941 D191 -0.00196 0.00005 -0.00033 0.00294 0.00261 0.00065 D192 0.00011 0.00001 0.00291 -0.00697 -0.00407 -0.00395 D193 -3.14013 0.00008 0.00319 -0.00577 -0.00258 3.14047 D194 3.13988 -0.00002 0.00066 -0.00275 -0.00209 3.13779 D195 -0.00139 0.00005 0.00019 0.00060 0.00079 -0.00061 D196 -0.00034 0.00004 0.00094 -0.00153 -0.00059 -0.00094 D197 3.14157 0.00012 0.00047 0.00182 0.00228 -3.13933 D198 -3.13475 -0.00011 0.00010 -0.00332 -0.00322 -3.13797 D199 0.00643 -0.00005 0.00012 -0.00223 -0.00211 0.00432 D200 0.00716 -0.00003 -0.00037 0.00003 -0.00034 0.00682 D201 -3.13484 0.00002 -0.00035 0.00112 0.00077 -3.13407 D202 -0.00785 -0.00004 -0.00027 0.00024 -0.00003 -0.00787 D203 3.12516 -0.00002 0.00082 -0.00258 -0.00175 3.12341 D204 3.13334 0.00002 -0.00025 0.00132 0.00107 3.13441 D205 -0.01683 0.00003 0.00084 -0.00150 -0.00066 -0.01749 D206 -0.80693 -0.00024 0.00957 -0.03359 -0.02402 -0.83095 D207 -2.91501 -0.00026 0.00917 -0.03273 -0.02356 -2.93857 D208 1.27347 -0.00016 0.00978 -0.03375 -0.02398 1.24949 D209 2.34351 -0.00025 0.00844 -0.03068 -0.02223 2.32128 D210 0.23543 -0.00027 0.00805 -0.02981 -0.02177 0.21366 D211 -1.85928 -0.00016 0.00865 -0.03083 -0.02218 -1.88146 Item Value Threshold Converged? Maximum Force 0.007136 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.238342 0.001800 NO RMS Displacement 0.067567 0.001200 NO Predicted change in Energy=-1.472412D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:36:29 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.56D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.815351 -0.164818 -1.080207 2 13 0 2.123869 0.065582 0.942675 3 6 0 -1.146900 2.351445 0.183020 4 6 0 -2.250623 3.157842 0.435062 5 1 0 -3.168923 2.690833 0.767493 6 6 0 -2.229902 4.547064 0.234199 7 1 0 -3.110746 5.136969 0.468475 8 6 0 -1.110988 5.135795 -0.293684 9 1 0 -1.073780 6.206186 -0.472641 10 6 0 0.010930 4.349889 -0.656961 11 6 0 1.117324 4.995479 -1.265320 12 1 0 1.069774 6.069189 -1.420901 13 6 0 2.220572 4.278175 -1.644212 14 1 0 3.079548 4.771431 -2.088623 15 6 0 2.254788 2.890368 -1.425538 16 1 0 3.163314 2.349076 -1.666419 17 6 0 1.185979 2.201843 -0.868024 18 6 0 0.020850 2.924229 -0.430427 19 6 0 -2.254549 0.412617 1.191222 20 6 0 -2.425693 0.719307 2.688160 21 6 0 -2.260163 -0.617721 3.463507 22 1 0 -1.308525 -1.099732 3.234434 23 1 0 -3.074688 -1.312318 3.260451 24 1 0 -2.273403 -0.388819 4.532767 25 6 0 -3.823322 1.284497 3.027130 26 1 0 -3.888858 1.407683 4.112185 27 1 0 -4.624821 0.612048 2.720062 28 1 0 -3.989492 2.267934 2.577962 29 6 0 -1.338032 1.675284 3.218574 30 1 0 -1.403415 2.680278 2.805242 31 1 0 -0.334663 1.288188 3.022231 32 1 0 -1.455517 1.750886 4.303126 33 6 0 -4.020394 -1.328179 0.870103 34 6 0 -5.316628 -0.821960 0.632838 35 6 0 -6.414510 -1.618166 0.968479 36 1 0 -7.415548 -1.230017 0.802915 37 6 0 -6.238640 -2.895490 1.498177 38 1 0 -7.101869 -3.500432 1.759725 39 6 0 -4.955106 -3.400078 1.669905 40 1 0 -4.813370 -4.405320 2.057950 41 6 0 -3.823724 -2.639946 1.341134 42 6 0 -5.527993 0.522424 -0.014776 43 1 0 -4.948531 1.313752 0.465559 44 1 0 -6.582265 0.807376 0.024201 45 1 0 -5.219176 0.502832 -1.066577 46 6 0 -2.460855 -3.267959 1.473265 47 1 0 -2.387111 -3.842901 2.401660 48 1 0 -1.654581 -2.537586 1.463607 49 1 0 -2.281843 -3.955547 0.640134 50 6 0 2.280264 0.126436 -1.408551 51 53 0 -2.697431 1.263637 -2.956236 52 53 0 -0.850349 -2.325553 -1.922914 53 53 0 1.330836 -2.002503 2.127802 54 53 0 3.051725 1.868662 2.417370 55 7 0 -1.266087 0.948877 0.380592 56 7 0 -2.919017 -0.503521 0.484115 57 7 0 1.338551 0.799000 -0.649699 58 7 0 3.116040 -0.534748 -0.624087 59 6 0 2.268126 0.073740 -2.904642 60 1 0 3.236082 -0.250766 -3.290208 61 1 0 1.984341 1.037521 -3.328034 62 1 0 1.503058 -0.657824 -3.196293 63 6 0 4.209390 -1.348922 -1.055801 64 6 0 4.011682 -2.662837 -1.513506 65 6 0 2.638077 -3.259132 -1.631136 66 6 0 5.139856 -3.414555 -1.864842 67 1 0 4.999548 -4.432257 -2.218073 68 6 0 6.421688 -2.882366 -1.765255 69 1 0 7.283214 -3.484100 -2.039706 70 6 0 6.597097 -1.577982 -1.309305 71 1 0 7.595340 -1.156247 -1.232759 72 6 0 5.500317 -0.792095 -0.943190 73 6 0 5.710640 0.609194 -0.429781 74 1 0 5.041304 1.329335 -0.908422 75 1 0 6.739197 0.933431 -0.606159 76 1 0 5.516682 0.674766 0.647229 77 1 0 2.061125 -2.786522 -2.431893 78 1 0 2.062708 -3.134358 -0.709703 79 1 0 2.697975 -4.326474 -1.857656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0552849 0.0373270 0.0349366 Leave Link 202 at Sun Oct 29 05:36:29 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5534.1966451896 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2651222636 Hartrees. Nuclear repulsion after empirical dispersion term = 5533.9315229261 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:36:29 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28855 LenP2D= 84735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.28D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 781 781 781 785 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:36:32 2023, MaxMem= 1073741824 cpu: 24.4 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:36:32 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.003345 -0.004193 0.001355 Ang= 0.63 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97310970815 Leave Link 401 at Sun Oct 29 05:36:41 2023, MaxMem= 1073741824 cpu: 66.0 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.26490522567 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26490522567 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-03 BMatP= 7.04D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.523 Goal= None Shift= 0.000 GapD= 0.523 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.31D-04 MaxDP=8.08D-03 OVMax= 1.35D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.31D-04 CP: 1.00D+00 E= -2029.27774521007 Delta-E= -0.012839984402 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27774521007 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 7.04D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.580D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=3.00D-03 DE=-1.28D-02 OVMax= 6.12D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.48D-05 CP: 1.00D+00 1.05D+00 E= -2029.27760691653 Delta-E= 0.000138293542 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27774521007 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 5.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: -0.492D-01 0.720D+00 0.329D+00 Coeff-En: 0.000D+00 0.651D+00 0.349D+00 Coeff: -0.151D-01 0.672D+00 0.343D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=2.64D-03 DE= 1.38D-04 OVMax= 5.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.06D+00 3.68D-01 E= -2029.27793882463 Delta-E= -0.000331908097 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27793882463 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.180D-01 0.219D+00 0.229D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.727D-01 0.927D+00 Coeff: -0.180D-01 0.218D+00 0.228D+00 0.571D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=6.20D-04 DE=-3.32D-04 OVMax= 2.34D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.27799369654 Delta-E= -0.000054871909 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27799369654 IErMin= 1 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=6.20D-04 DE=-5.49D-05 OVMax= 2.18D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2029.27801047029 Delta-E= -0.000016773753 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27801047029 IErMin= 2 ErrMin= 9.69D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D+00 0.668D+00 Coeff: 0.332D+00 0.668D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.01D-03 DE=-1.68D-05 OVMax= 3.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.00D+00 E= -2029.27800386295 Delta-E= 0.000006607338 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27801047029 IErMin= 2 ErrMin= 9.69D-05 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.30D-05 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.188D-01 0.543D+00 0.439D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: 0.878D-02 0.555D+00 0.436D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=5.14D-04 DE= 6.61D-06 OVMax= 1.89D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.01D+00 4.66D-01 E= -2029.27802424310 Delta-E= -0.000020380147 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27802424310 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.356D+00 0.298D+00 0.349D+00 Coeff: -0.344D-02 0.356D+00 0.298D+00 0.349D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.33D-04 DE=-2.04D-05 OVMax= 2.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.58D-07 CP: 1.00D+00 1.01D+00 4.61D-01 3.65D-01 E= -2029.27802536317 Delta-E= -0.000001120065 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27802536317 IErMin= 5 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.210D+00 0.176D+00 0.214D+00 0.402D+00 Coeff: -0.245D-02 0.210D+00 0.176D+00 0.214D+00 0.402D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.01D-05 DE=-1.12D-06 OVMax= 2.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.01D+00 4.62D-01 3.78D-01 6.97D-01 E= -2029.27802537630 Delta-E= -0.000000013138 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27802537630 IErMin= 6 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.859D-01 0.720D-01 0.870D-01 0.206D+00 0.550D+00 Coeff: -0.104D-02 0.859D-01 0.720D-01 0.870D-01 0.206D+00 0.550D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=2.54D-06 DE=-1.31D-08 OVMax= 6.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.01D+00 4.62D-01 3.76D-01 7.19D-01 CP: 8.95D-01 E= -2029.27802537669 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27802537669 IErMin= 7 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.715D-02 0.600D-02 0.648D-02 0.403D-01 0.342D+00 Coeff-Com: 0.598D+00 Coeff: -0.106D-03 0.715D-02 0.600D-02 0.648D-02 0.403D-01 0.342D+00 Coeff: 0.598D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.38D-06 DE=-3.84D-10 OVMax= 2.92D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.01D+00 4.62D-01 3.76D-01 7.25D-01 CP: 9.32D-01 6.99D-01 E= -2029.27802537670 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 9.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27802537670 IErMin= 8 ErrMin= 9.07D-08 ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 8.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-04-0.636D-02-0.533D-02-0.708D-02 0.541D-03 0.160D+00 Coeff-Com: 0.403D+00 0.456D+00 Coeff: 0.628D-04-0.636D-02-0.533D-02-0.708D-02 0.541D-03 0.160D+00 Coeff: 0.403D+00 0.456D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=5.25D-07 DE=-8.19D-12 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -2029.27802538 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0226 KE= 1.984471057911D+03 PE=-1.578395682116D+04 EE= 6.236276214950D+03 Leave Link 502 at Sun Oct 29 05:40:21 2023, MaxMem= 1073741824 cpu: 1759.5 elap: 220.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28855 LenP2D= 84735. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:40:24 2023, MaxMem= 1073741824 cpu: 16.9 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:40:24 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:41:51 2023, MaxMem= 1073741824 cpu: 694.1 elap: 86.9 (Enter /opt/g16/l716.exe) Dipole =-1.37144359D-01 4.37915159D-01 5.40089355D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002443999 -0.001764803 -0.000922865 2 13 -0.001853678 -0.001652864 0.000813896 3 6 -0.000747433 -0.000631776 -0.000008627 4 6 -0.001419379 -0.001320815 -0.001022619 5 1 -0.000743158 0.000004064 -0.000239860 6 6 0.000988121 0.000184359 0.000030316 7 1 -0.000088203 -0.000357360 -0.000113978 8 6 -0.000006496 0.000430108 -0.000064596 9 1 -0.000100889 -0.000389630 -0.000039487 10 6 -0.000461467 0.000393325 0.000230291 11 6 0.000251925 0.000128642 0.000159869 12 1 0.000123811 -0.000388511 -0.000267699 13 6 -0.001330278 0.000012698 0.000425392 14 1 0.000145278 -0.000215037 0.000058488 15 6 0.000293430 0.001746069 0.000084168 16 1 0.000508763 0.000264309 -0.000015864 17 6 0.002684336 -0.001459345 -0.001684136 18 6 -0.000604774 -0.000896455 0.000240239 19 6 -0.002334389 0.000973393 0.005533539 20 6 -0.001002183 -0.001919065 -0.002763410 21 6 0.000927065 0.000872650 -0.000265441 22 1 0.000533736 0.000466267 -0.000270760 23 1 -0.000808391 0.000782077 -0.000289459 24 1 -0.000261899 0.000078978 -0.000092817 25 6 -0.000234756 0.001546698 0.001481911 26 1 -0.000367734 -0.000192392 -0.000026787 27 1 -0.000059008 -0.000371745 0.000322338 28 1 0.000021271 -0.001053631 -0.000346317 29 6 -0.000555241 -0.000880901 0.001017575 30 1 0.000616899 0.000149125 0.001005165 31 1 0.000503133 0.000328490 0.000294166 32 1 -0.000253764 0.000011262 0.000004935 33 6 -0.000598298 -0.002391422 0.001216840 34 6 0.000481654 -0.000372702 -0.000390370 35 6 -0.000178952 -0.000017766 -0.000473103 36 1 -0.000239092 -0.000072522 0.000004750 37 6 0.000431733 -0.000025778 0.000129814 38 1 -0.000165918 0.000194674 0.000030111 39 6 -0.000299429 0.000657225 0.000414714 40 1 -0.000114984 0.000289189 0.000200059 41 6 0.001090572 0.000146875 0.000460833 42 6 -0.000196808 0.000346298 0.000420634 43 1 0.000256145 0.000117181 0.000142813 44 1 -0.000196540 -0.000235088 0.000293078 45 1 0.000265611 0.000394956 -0.000950403 46 6 -0.000614795 0.000526474 0.000059271 47 1 -0.000143841 0.000194660 0.000130036 48 1 0.000296987 -0.000500516 0.000677592 49 1 -0.000170119 0.000116826 -0.000303135 50 6 0.002077386 -0.000223081 -0.003602183 51 53 -0.000119788 -0.000490604 0.000218578 52 53 0.001616762 0.001092066 -0.000879705 53 53 0.001037828 0.001283082 -0.000082694 54 53 0.000615474 -0.000462138 -0.000138490 55 7 0.003151613 0.000634753 -0.001427827 56 7 -0.001414004 0.002563182 -0.001950855 57 7 -0.003426832 0.000108316 0.003085544 58 7 0.002307780 0.001156009 0.002898329 59 6 0.000281702 0.000421755 -0.002080174 60 1 0.000210843 0.000458584 0.000046784 61 1 0.000156249 -0.000663882 -0.000193173 62 1 -0.001329745 0.000738205 -0.000313792 63 6 -0.001204476 0.000208580 -0.001289519 64 6 -0.001148990 -0.000520843 0.000292023 65 6 0.000229214 0.000055016 -0.000305355 66 6 0.000127151 0.000375956 0.000173180 67 1 0.000055416 0.000232233 -0.000170895 68 6 -0.000158119 -0.000164058 0.000015013 69 1 0.000191901 0.000212723 -0.000015155 70 6 0.000570844 -0.000002609 0.000424159 71 1 0.000253353 -0.000090492 -0.000067462 72 6 0.000022357 -0.000611840 0.000133760 73 6 0.000299911 -0.000149315 -0.000730288 74 1 -0.000145712 0.000149652 0.000018753 75 1 0.000195220 -0.000202585 -0.000264545 76 1 -0.000013692 0.000288281 0.000835169 77 1 -0.000847295 -0.000758988 -0.000503801 78 1 -0.000327639 -0.000093613 0.000923183 79 1 0.000022713 0.000208905 -0.000379660 ------------------------------------------------------------------- Cartesian Forces: Max 0.005533539 RMS 0.000978938 Leave Link 716 at Sun Oct 29 05:41:51 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006594977 RMS 0.001152640 Search for a local minimum. Step number 12 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11526D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -9.42D-04 DEPred=-1.47D-03 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.5000D-01 8.9111D-01 Trust test= 6.40D-01 RLast= 2.97D-01 DXMaxT set to 1.50D-01 ITU= 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00302 0.00329 0.00371 0.00513 Eigenvalues --- 0.00877 0.00897 0.00930 0.01016 0.01224 Eigenvalues --- 0.01285 0.01355 0.01428 0.01498 0.01513 Eigenvalues --- 0.01520 0.01541 0.01553 0.01572 0.01604 Eigenvalues --- 0.01653 0.01663 0.01685 0.01736 0.01752 Eigenvalues --- 0.01799 0.01832 0.01915 0.01928 0.01986 Eigenvalues --- 0.02014 0.02023 0.02036 0.02041 0.02086 Eigenvalues --- 0.02093 0.02095 0.02104 0.02105 0.02113 Eigenvalues --- 0.02124 0.02131 0.02145 0.02149 0.02154 Eigenvalues --- 0.02168 0.02265 0.02282 0.02317 0.03118 Eigenvalues --- 0.04234 0.04535 0.05099 0.05185 0.05257 Eigenvalues --- 0.05378 0.05483 0.05736 0.05785 0.05790 Eigenvalues --- 0.05832 0.05959 0.06321 0.07012 0.07043 Eigenvalues --- 0.07143 0.07167 0.07221 0.07267 0.07297 Eigenvalues --- 0.07317 0.07386 0.07425 0.07476 0.07984 Eigenvalues --- 0.08529 0.08631 0.08839 0.08953 0.09700 Eigenvalues --- 0.10489 0.13228 0.13678 0.14662 0.14736 Eigenvalues --- 0.14926 0.15420 0.15873 0.15914 0.15971 Eigenvalues --- 0.15980 0.15988 0.15992 0.15993 0.15994 Eigenvalues --- 0.15995 0.15997 0.15997 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 0.16004 0.16019 0.16045 Eigenvalues --- 0.16065 0.16206 0.16890 0.17618 0.18592 Eigenvalues --- 0.19116 0.19992 0.20140 0.21318 0.22034 Eigenvalues --- 0.22043 0.22114 0.22245 0.23079 0.23325 Eigenvalues --- 0.23444 0.23516 0.24084 0.24197 0.24503 Eigenvalues --- 0.24755 0.24797 0.24841 0.24889 0.24902 Eigenvalues --- 0.24976 0.24987 0.25088 0.25121 0.26072 Eigenvalues --- 0.26511 0.28483 0.28837 0.29264 0.29760 Eigenvalues --- 0.31010 0.32010 0.32557 0.32688 0.32919 Eigenvalues --- 0.32994 0.33047 0.33068 0.33233 0.33291 Eigenvalues --- 0.33385 0.33464 0.33568 0.33626 0.33720 Eigenvalues --- 0.33808 0.33842 0.33894 0.33955 0.33981 Eigenvalues --- 0.33990 0.34002 0.34011 0.34031 0.34058 Eigenvalues --- 0.34090 0.34172 0.34195 0.34389 0.34673 Eigenvalues --- 0.34817 0.34819 0.34820 0.34826 0.34930 Eigenvalues --- 0.34956 0.34967 0.34978 0.35045 0.35076 Eigenvalues --- 0.35115 0.35269 0.35442 0.35797 0.37271 Eigenvalues --- 0.37620 0.39446 0.39821 0.40256 0.40378 Eigenvalues --- 0.40476 0.40805 0.40888 0.41135 0.41160 Eigenvalues --- 0.41355 0.42498 0.42813 0.43101 0.43738 Eigenvalues --- 0.44126 0.45049 0.45192 0.45273 0.45293 Eigenvalues --- 0.45848 0.46121 0.46209 0.46346 0.49788 Eigenvalues --- 0.49980 0.51774 0.57173 0.63331 0.77292 Eigenvalues --- 2.69213 RFO step: Lambda=-1.22341670D-03 EMin= 2.57225344D-03 Quartic linear search produced a step of -0.16077. Iteration 1 RMS(Cart)= 0.03906835 RMS(Int)= 0.00027425 Iteration 2 RMS(Cart)= 0.00127679 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002165 ITry= 1 IFail=0 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75747 -0.00017 -0.00125 0.00306 0.00181 4.75928 R2 4.74700 -0.00188 -0.00106 -0.00675 -0.00781 4.73918 R3 3.62312 0.00096 0.00150 -0.00292 -0.00142 3.62170 R4 3.67400 -0.00230 0.00075 -0.00906 -0.00831 3.66569 R5 4.74709 -0.00072 -0.00084 -0.00269 -0.00353 4.74356 R6 4.73818 -0.00046 -0.00112 0.00201 0.00089 4.73907 R7 3.63019 -0.00069 0.00066 -0.00272 -0.00209 3.62810 R8 3.68353 -0.00078 0.00165 -0.01108 -0.00943 3.67411 R9 2.62665 -0.00186 0.00021 -0.00290 -0.00269 2.62397 R10 2.71755 0.00002 0.00023 -0.00195 -0.00172 2.71583 R11 2.68610 -0.00225 -0.00016 -0.00242 -0.00258 2.68351 R12 2.04570 -0.00056 0.00074 -0.00350 -0.00275 2.04294 R13 2.65284 -0.00088 0.00007 -0.00132 -0.00125 2.65159 R14 2.05169 -0.00024 0.00003 -0.00056 -0.00052 2.05116 R15 2.58915 -0.00040 0.00032 -0.00072 -0.00040 2.58876 R16 2.05202 -0.00039 0.00002 -0.00064 -0.00063 2.05140 R17 2.67803 0.00026 0.00049 -0.00134 -0.00085 2.67718 R18 2.67981 -0.00033 0.00018 -0.00115 -0.00098 2.67883 R19 2.72797 0.00161 -0.00003 0.00198 0.00194 2.72991 R20 2.05218 -0.00041 0.00003 -0.00071 -0.00068 2.05150 R21 2.58778 -0.00064 0.00039 -0.00134 -0.00094 2.58684 R22 2.05159 -0.00019 0.00003 -0.00050 -0.00046 2.05112 R23 2.65572 -0.00095 -0.00006 -0.00086 -0.00092 2.65480 R24 2.04967 -0.00056 0.00004 -0.00113 -0.00109 2.04858 R25 2.62342 0.00125 0.00033 0.00039 0.00071 2.62413 R26 2.71941 -0.00060 0.00001 -0.00154 -0.00153 2.71787 R27 2.69835 -0.00006 0.00027 -0.00107 -0.00080 2.69755 R28 2.90562 -0.00020 0.00025 -0.00169 -0.00144 2.90418 R29 2.61968 -0.00548 -0.00030 -0.00729 -0.00758 2.61209 R30 2.52180 -0.00166 -0.00119 0.00123 0.00004 2.52183 R31 2.93742 -0.00154 -0.00020 -0.00097 -0.00118 2.93624 R32 2.92004 -0.00093 0.00015 -0.00226 -0.00211 2.91793 R33 2.91425 -0.00132 -0.00004 -0.00180 -0.00184 2.91240 R34 2.06181 -0.00073 0.00013 -0.00199 -0.00186 2.05995 R35 2.05898 -0.00116 0.00006 -0.00100 -0.00094 2.05804 R36 2.06654 0.00010 0.00003 -0.00013 -0.00010 2.06644 R37 2.06734 -0.00001 0.00003 -0.00020 -0.00017 2.06717 R38 2.06048 0.00028 0.00020 -0.00008 0.00012 2.06060 R39 2.06708 -0.00109 0.00049 -0.00346 -0.00297 2.06411 R40 2.05723 0.00052 0.00010 -0.00028 -0.00018 2.05705 R41 2.06590 -0.00052 -0.00017 -0.00149 -0.00166 2.06424 R42 2.06644 -0.00003 0.00002 -0.00023 -0.00021 2.06623 R43 2.66765 0.00039 -0.00008 0.00065 0.00057 2.66821 R44 2.65994 -0.00169 -0.00034 -0.00110 -0.00144 2.65850 R45 2.70044 -0.00019 0.00005 -0.00056 -0.00051 2.69993 R46 2.64017 -0.00026 0.00016 -0.00092 -0.00075 2.63942 R47 2.84807 0.00054 0.00004 0.00122 0.00126 2.84932 R48 2.05290 -0.00025 0.00008 -0.00063 -0.00055 2.05235 R49 2.63416 -0.00039 0.00019 -0.00106 -0.00086 2.63330 R50 2.05236 -0.00025 0.00001 -0.00048 -0.00047 2.05189 R51 2.62635 0.00001 0.00024 -0.00084 -0.00060 2.62575 R52 2.05379 -0.00032 0.00008 -0.00074 -0.00066 2.05314 R53 2.64961 -0.00082 0.00007 -0.00126 -0.00119 2.64842 R54 2.84670 0.00039 0.00010 0.00030 0.00040 2.84710 R55 2.06378 -0.00012 0.00003 -0.00048 -0.00045 2.06333 R56 2.06509 -0.00026 0.00005 -0.00068 -0.00063 2.06446 R57 2.07185 -0.00098 0.00009 -0.00202 -0.00193 2.06992 R58 2.06829 -0.00021 -0.00005 -0.00010 -0.00014 2.06815 R59 2.05591 -0.00057 0.00049 -0.00243 -0.00194 2.05397 R60 2.06917 -0.00028 0.00007 -0.00123 -0.00116 2.06801 R61 2.61509 -0.00300 0.00069 -0.00988 -0.00918 2.60590 R62 2.50064 -0.00064 -0.00017 -0.00064 -0.00079 2.49985 R63 2.82905 -0.00253 0.00071 -0.00441 -0.00370 2.82534 R64 2.70216 0.00163 0.00011 0.00065 0.00076 2.70292 R65 2.06223 -0.00030 0.00000 -0.00066 -0.00066 2.06157 R66 2.06029 -0.00062 0.00018 -0.00223 -0.00205 2.05824 R67 2.07489 -0.00150 0.00008 -0.00276 -0.00268 2.07222 R68 2.65569 0.00088 0.00020 -0.00021 -0.00002 2.65567 R69 2.66527 -0.00072 -0.00005 -0.00137 -0.00141 2.66386 R70 2.83849 -0.00063 0.00002 0.00033 0.00035 2.83884 R71 2.64649 -0.00047 0.00011 -0.00098 -0.00087 2.64562 R72 2.06789 -0.00115 -0.00022 -0.00052 -0.00074 2.06715 R73 2.06634 -0.00096 0.00024 -0.00276 -0.00252 2.06382 R74 2.06501 -0.00030 0.00005 -0.00075 -0.00070 2.06431 R75 2.05292 -0.00027 0.00008 -0.00068 -0.00060 2.05232 R76 2.62953 -0.00064 0.00017 -0.00107 -0.00090 2.62863 R77 2.05245 -0.00027 0.00001 -0.00054 -0.00052 2.05192 R78 2.63214 -0.00070 0.00009 -0.00084 -0.00075 2.63139 R79 2.05295 -0.00026 0.00009 -0.00070 -0.00061 2.05234 R80 2.64196 -0.00058 0.00009 -0.00095 -0.00086 2.64110 R81 2.84806 0.00009 0.00009 0.00038 0.00047 2.84853 R82 2.06639 0.00002 -0.00002 0.00005 0.00003 2.06642 R83 2.06506 -0.00028 0.00007 -0.00079 -0.00072 2.06433 R84 2.07170 -0.00082 0.00013 -0.00182 -0.00169 2.07001 A1 1.95268 -0.00055 -0.00080 0.00117 0.00031 1.95299 A2 1.91617 0.00093 0.00277 -0.01047 -0.00773 1.90845 A3 2.09386 0.00021 -0.00117 0.00636 0.00520 2.09905 A4 2.27207 0.00035 0.00014 -0.00181 -0.00168 2.27039 A5 1.91574 -0.00047 -0.00126 0.00762 0.00635 1.92210 A6 1.21406 -0.00056 -0.00045 0.00162 0.00116 1.21522 A7 2.01681 -0.00066 -0.00126 0.00460 0.00326 2.02008 A8 2.18502 -0.00038 0.00001 -0.00367 -0.00369 2.18133 A9 1.86120 0.00197 -0.00054 0.01037 0.00983 1.87103 A10 1.94364 -0.00022 0.00256 -0.01195 -0.00945 1.93418 A11 2.10118 0.00013 -0.00083 0.00162 0.00075 2.10193 A12 1.22323 -0.00021 -0.00010 0.00127 0.00121 1.22444 A13 2.08412 0.00069 0.00038 0.00063 0.00096 2.08508 A14 2.07222 -0.00649 -0.00030 -0.00693 -0.00727 2.06495 A15 2.11812 0.00592 -0.00005 0.00821 0.00814 2.12626 A16 2.07031 -0.00099 -0.00005 -0.00272 -0.00276 2.06755 A17 2.13703 0.00132 -0.00016 0.00229 0.00213 2.13916 A18 2.07530 -0.00034 0.00019 0.00043 0.00062 2.07592 A19 2.08844 0.00011 -0.00023 0.00086 0.00063 2.08908 A20 2.08565 -0.00082 -0.00013 -0.00126 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-0.00022 -0.00029 0.00124 0.00473 0.00597 0.00575 D126 -1.53577 -0.00142 0.00283 0.00353 0.00636 -1.52941 D127 1.58551 -0.00150 0.00505 -0.01762 -0.01258 1.57294 D128 1.49765 -0.00142 0.00598 0.00481 0.01079 1.50844 D129 -1.66425 -0.00150 0.00819 -0.01634 -0.00815 -1.67239 D130 3.12575 -0.00005 0.00045 0.00097 0.00143 3.12717 D131 -0.02448 -0.00005 0.00108 -0.00141 -0.00033 -0.02481 D132 -0.05531 0.00017 0.00021 0.00152 0.00173 -0.05358 D133 3.07765 0.00017 0.00084 -0.00087 -0.00003 3.07762 D134 -0.88275 -0.00013 0.00265 -0.02716 -0.02450 -0.90726 D135 -2.99062 -0.00014 0.00268 -0.02686 -0.02418 -3.01480 D136 1.19908 0.00001 0.00274 -0.02625 -0.02351 1.17557 D137 2.29948 -0.00033 0.00291 -0.02771 -0.02480 2.27468 D138 0.19161 -0.00034 0.00294 -0.02742 -0.02448 0.16713 D139 -1.90188 -0.00019 0.00300 -0.02680 -0.02381 -1.92568 D140 3.13530 0.00003 -0.00064 0.00101 0.00036 3.13566 D141 -0.02452 0.00004 0.00070 0.00215 0.00286 -0.02166 D142 -0.01502 0.00003 -0.00001 -0.00141 -0.00141 -0.01644 D143 3.10834 0.00004 0.00134 -0.00026 0.00108 3.10943 D144 -3.11345 0.00010 -0.00183 -0.00067 -0.00251 -3.11596 D145 0.01897 0.00000 -0.00102 -0.00010 -0.00113 0.01784 D146 0.00991 0.00011 -0.00048 0.00047 -0.00002 0.00989 D147 -3.14085 0.00002 0.00033 0.00104 0.00136 -3.13949 D148 0.03531 0.00000 -0.00046 -0.00253 -0.00299 0.03232 D149 -3.08030 0.00022 -0.00259 -0.00531 -0.00790 -3.08820 D150 -3.11534 -0.00009 0.00034 -0.00197 -0.00163 -3.11696 D151 0.05224 0.00013 -0.00179 -0.00474 -0.00653 0.04570 D152 2.42194 -0.00010 0.00372 -0.03907 -0.03535 2.38659 D153 0.30347 -0.00035 0.00388 -0.03951 -0.03563 0.26785 D154 -1.78404 -0.00000 0.00356 -0.03791 -0.03434 -1.81838 D155 -0.74697 -0.00031 0.00596 -0.03611 -0.03015 -0.77712 D156 -2.86544 -0.00056 0.00612 -0.03655 -0.03043 -2.89587 D157 1.33023 -0.00021 0.00580 -0.03494 -0.02914 1.30109 D158 -0.03099 -0.00054 -0.00243 0.01129 0.00886 -0.02214 D159 2.19820 -0.00031 -0.00704 0.03538 0.02833 2.22653 D160 3.02817 0.00031 -0.00097 0.01292 0.01194 3.04011 D161 -1.02582 0.00054 -0.00559 0.03701 0.03141 -0.99441 D162 0.03054 0.00053 0.00238 -0.01106 -0.00868 0.02186 D163 3.13225 0.00086 -0.00051 0.01881 0.01820 -3.13273 D164 -3.02719 -0.00032 0.00094 -0.01307 -0.01211 -3.03930 D165 0.07452 0.00001 -0.00194 0.01681 0.01478 0.08930 D166 2.85353 -0.00090 0.00442 -0.04728 -0.04285 2.81067 D167 0.69365 -0.00086 0.00462 -0.04874 -0.04412 0.64953 D168 -1.35508 -0.00086 0.00510 -0.05116 -0.04604 -1.40112 D169 -0.38298 0.00014 0.00609 -0.04499 -0.03891 -0.42189 D170 -2.54285 0.00018 0.00629 -0.04646 -0.04018 -2.58303 D171 1.69160 0.00017 0.00678 -0.04887 -0.04210 1.64950 D172 1.68206 -0.00035 -0.00119 0.00841 0.00723 1.68929 D173 -1.41085 -0.00010 -0.00104 0.01087 0.00984 -1.40101 D174 -1.39193 -0.00112 0.00356 -0.04179 -0.03824 -1.43017 D175 1.79835 -0.00087 0.00372 -0.03933 -0.03563 1.76272 D176 0.04840 0.00000 0.00012 0.00130 0.00142 0.04982 D177 -3.09500 0.00015 0.00097 -0.00316 -0.00219 -3.09719 D178 3.13898 -0.00030 -0.00008 -0.00125 -0.00132 3.13766 D179 -0.00442 -0.00016 0.00078 -0.00571 -0.00494 -0.00935 D180 3.10087 0.00007 -0.00070 0.00304 0.00234 3.10321 D181 -0.03027 -0.00000 -0.00099 0.00444 0.00346 -0.02681 D182 0.00799 0.00017 -0.00057 0.00543 0.00485 0.01284 D183 -3.12315 0.00010 -0.00086 0.00683 0.00597 -3.11718 D184 1.20282 0.00048 -0.00243 0.02818 0.02576 1.22858 D185 -0.88373 0.00026 -0.00298 0.02906 0.02607 -0.85765 D186 -2.99332 0.00031 -0.00281 0.02807 0.02526 -2.96807 D187 -1.93693 0.00033 -0.00329 0.03274 0.02945 -1.90748 D188 2.25971 0.00011 -0.00385 0.03362 0.02977 2.28947 D189 0.15011 0.00016 -0.00368 0.03263 0.02895 0.17906 D190 3.13941 -0.00002 -0.00018 0.00114 0.00096 3.14037 D191 0.00065 0.00004 -0.00042 0.00211 0.00169 0.00234 D192 -0.00395 0.00012 0.00065 -0.00326 -0.00260 -0.00656 D193 3.14047 0.00019 0.00042 -0.00229 -0.00188 3.13859 D194 3.13779 0.00001 0.00034 -0.00063 -0.00029 3.13750 D195 -0.00061 0.00007 -0.00013 0.00168 0.00155 0.00095 D196 -0.00094 0.00008 0.00009 0.00035 0.00045 -0.00049 D197 -3.13933 0.00013 -0.00037 0.00266 0.00229 -3.13704 D198 -3.13797 -0.00009 0.00052 -0.00398 -0.00346 -3.14143 D199 0.00432 -0.00006 0.00034 -0.00199 -0.00165 0.00267 D200 0.00682 -0.00004 0.00005 -0.00167 -0.00162 0.00520 D201 -3.13407 -0.00000 -0.00012 0.00032 0.00019 -3.13388 D202 -0.00787 -0.00006 0.00000 -0.00150 -0.00149 -0.00937 D203 3.12341 0.00000 0.00028 -0.00289 -0.00261 3.12079 D204 3.13441 -0.00003 -0.00017 0.00047 0.00030 3.13471 D205 -0.01749 0.00004 0.00011 -0.00092 -0.00082 -0.01831 D206 -0.83095 -0.00018 0.00386 -0.03297 -0.02911 -0.86006 D207 -2.93857 -0.00017 0.00379 -0.03241 -0.02862 -2.96719 D208 1.24949 -0.00012 0.00385 -0.03296 -0.02910 1.22039 D209 2.32128 -0.00026 0.00357 -0.03154 -0.02796 2.29331 D210 0.21366 -0.00024 0.00350 -0.03098 -0.02748 0.18618 D211 -1.88146 -0.00020 0.00357 -0.03152 -0.02796 -1.90942 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.178610 0.001800 NO RMS Displacement 0.038916 0.001200 NO Predicted change in Energy=-6.830030D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:41:51 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.38D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.864494 -0.171485 -1.097046 2 13 0 2.158152 0.048985 0.942967 3 6 0 -1.137460 2.351590 0.149838 4 6 0 -2.235291 3.161779 0.407549 5 1 0 -3.154754 2.695405 0.732839 6 6 0 -2.208091 4.552261 0.221336 7 1 0 -3.086726 5.143813 0.458453 8 6 0 -1.083985 5.140024 -0.295942 9 1 0 -1.040012 6.211702 -0.463273 10 6 0 0.037275 4.352839 -0.656723 11 6 0 1.150497 5.001495 -1.247913 12 1 0 1.105250 6.075937 -1.396460 13 6 0 2.257412 4.286170 -1.617951 14 1 0 3.121577 4.780494 -2.050355 15 6 0 2.288440 2.898650 -1.400099 16 1 0 3.199725 2.358582 -1.630486 17 6 0 1.214587 2.205303 -0.857510 18 6 0 0.040803 2.924452 -0.440878 19 6 0 -2.240543 0.422520 1.175583 20 6 0 -2.388290 0.753633 2.669023 21 6 0 -2.218101 -0.571251 3.462741 22 1 0 -1.273480 -1.061102 3.226072 23 1 0 -3.038241 -1.264255 3.280583 24 1 0 -2.214193 -0.326969 4.528615 25 6 0 -3.777953 1.330308 3.016207 26 1 0 -3.832496 1.460931 4.100908 27 1 0 -4.586340 0.660954 2.720413 28 1 0 -3.940876 2.310106 2.561755 29 6 0 -1.289825 1.715892 3.161630 30 1 0 -1.378235 2.718989 2.748225 31 1 0 -0.291796 1.337360 2.929523 32 1 0 -1.369305 1.791507 4.249516 33 6 0 -4.006193 -1.328115 0.922117 34 6 0 -5.310403 -0.825787 0.721299 35 6 0 -6.395419 -1.621177 1.096704 36 1 0 -7.401622 -1.236642 0.958136 37 6 0 -6.201262 -2.893948 1.629760 38 1 0 -7.054866 -3.498063 1.921976 39 6 0 -4.912108 -3.393570 1.768090 40 1 0 -4.756160 -4.394494 2.160841 41 6 0 -3.793216 -2.633693 1.400912 42 6 0 -5.545404 0.513929 0.070616 43 1 0 -4.972549 1.315309 0.541576 44 1 0 -6.602567 0.785144 0.118870 45 1 0 -5.247911 0.495962 -0.983413 46 6 0 -2.423429 -3.251936 1.507526 47 1 0 -2.310463 -3.788075 2.454912 48 1 0 -1.623005 -2.520010 1.436890 49 1 0 -2.271649 -3.972077 0.697620 50 6 0 2.301634 0.125669 -1.402094 51 53 0 -2.789430 1.261971 -2.949761 52 53 0 -0.905769 -2.319666 -1.966281 53 53 0 1.313599 -1.993161 2.133513 54 53 0 3.116197 1.845314 2.407362 55 7 0 -1.274573 0.951018 0.339977 56 7 0 -2.916688 -0.507065 0.497661 57 7 0 1.374609 0.803762 -0.638937 58 7 0 3.126503 -0.560999 -0.628763 59 6 0 2.293534 0.093168 -2.896826 60 1 0 3.269061 -0.203473 -3.284766 61 1 0 1.987492 1.054121 -3.308180 62 1 0 1.549193 -0.653496 -3.198347 63 6 0 4.217280 -1.371796 -1.074451 64 6 0 4.021749 -2.688349 -1.525431 65 6 0 2.649993 -3.292920 -1.623075 66 6 0 5.148633 -3.433179 -1.893346 67 1 0 5.009180 -4.452156 -2.242237 68 6 0 6.428034 -2.892945 -1.814615 69 1 0 7.289060 -3.489145 -2.101337 70 6 0 6.601579 -1.587770 -1.361433 71 1 0 7.598041 -1.160525 -1.297945 72 6 0 5.506033 -0.808589 -0.979377 73 6 0 5.714755 0.593159 -0.465838 74 1 0 5.054548 1.315266 -0.954133 75 1 0 6.746172 0.913519 -0.629794 76 1 0 5.507607 0.663053 0.607528 77 1 0 2.070230 -2.843431 -2.434512 78 1 0 2.075789 -3.146631 -0.705669 79 1 0 2.712525 -4.365293 -1.821597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551580 0.0369415 0.0346727 Leave Link 202 at Sun Oct 29 05:41:51 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5530.4751070087 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2643330197 Hartrees. Nuclear repulsion after empirical dispersion term = 5530.2107739890 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:41:51 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28856 LenP2D= 84723. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.22D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 786 781 781 785 786 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:41:54 2023, MaxMem= 1073741824 cpu: 24.4 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:41:55 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.000783 -0.004638 0.001638 Ang= 0.57 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97594388737 Leave Link 401 at Sun Oct 29 05:42:03 2023, MaxMem= 1073741824 cpu: 66.3 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27362360216 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27362360216 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.78D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.526 Goal= None Shift= 0.000 GapD= 0.526 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.84D-04 MaxDP=7.63D-03 OVMax= 1.08D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.84D-04 CP: 1.00D+00 E= -2029.27864135681 Delta-E= -0.005017754645 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27864135681 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 2.78D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.474D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=2.18D-03 DE=-5.02D-03 OVMax= 4.22D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 1.03D+00 E= -2029.27852232293 Delta-E= 0.000119033881 Rises=F Damp=F DIIS: error= 4.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27864135681 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 6.66D-05 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.487D-01 0.717D+00 0.332D+00 Coeff-En: 0.000D+00 0.695D+00 0.305D+00 Coeff: -0.159D-01 0.702D+00 0.314D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=1.73D-03 DE= 1.19D-04 OVMax= 3.57D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.04D+00 4.13D-01 E= -2029.27874995029 Delta-E= -0.000227627367 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27874995029 IErMin= 4 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 6.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.273D+00 0.178D+00 0.571D+00 Coeff: -0.222D-01 0.273D+00 0.178D+00 0.571D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=3.21D-04 DE=-2.28D-04 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.27889359477 Delta-E= -0.000143644472 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27889359477 IErMin= 1 ErrMin= 4.57D-04 ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 3.02D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=3.21D-04 DE=-1.44D-04 OVMax= 1.74D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 1.00D+00 E= -2029.27891434721 Delta-E= -0.000020752444 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27891434721 IErMin= 2 ErrMin= 8.00D-05 ErrMax= 8.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D+00 0.755D+00 Coeff: 0.245D+00 0.755D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=8.64D-04 DE=-2.08D-05 OVMax= 3.18D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.00D+00 E= -2029.27890209977 Delta-E= 0.000012247440 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27891434721 IErMin= 2 ErrMin= 8.00D-05 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 7.63D-06 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: 0.728D-02 0.609D+00 0.384D+00 Coeff-En: 0.000D+00 0.656D+00 0.344D+00 Coeff: 0.336D-02 0.634D+00 0.363D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=4.90D-04 DE= 1.22D-05 OVMax= 1.82D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.01D+00 4.49D-01 E= -2029.27892240594 Delta-E= -0.000020306174 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27892240594 IErMin= 4 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.400D+00 0.233D+00 0.371D+00 Coeff: -0.385D-02 0.400D+00 0.233D+00 0.371D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=7.31D-05 DE=-2.03D-05 OVMax= 2.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.01D+00 3.98D-01 3.95D-01 E= -2029.27892298669 Delta-E= -0.000000580746 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27892298669 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.239D+00 0.139D+00 0.227D+00 0.397D+00 Coeff: -0.245D-02 0.239D+00 0.139D+00 0.227D+00 0.397D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=8.74D-06 DE=-5.81D-07 OVMax= 2.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.84D-08 CP: 1.00D+00 1.01D+00 4.00D-01 4.09D-01 8.22D-01 E= -2029.27892299179 Delta-E= -0.000000005103 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27892299179 IErMin= 6 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-03 0.654D-01 0.380D-01 0.623D-01 0.210D+00 0.625D+00 Coeff: -0.705D-03 0.654D-01 0.380D-01 0.623D-01 0.210D+00 0.625D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=1.95D-06 DE=-5.10D-09 OVMax= 4.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.01D+00 3.99D-01 4.08D-01 8.46D-01 CP: 8.32D-01 E= -2029.27892299205 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27892299205 IErMin= 7 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-04 0.213D-02 0.125D-02 0.156D-02 0.681D-01 0.387D+00 Coeff-Com: 0.540D+00 Coeff: -0.413D-04 0.213D-02 0.125D-02 0.156D-02 0.681D-01 0.387D+00 Coeff: 0.540D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=8.63D-07 DE=-2.60D-10 OVMax= 2.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.01D+00 3.99D-01 4.08D-01 8.54D-01 CP: 8.71D-01 6.36D-01 E= -2029.27892299215 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27892299215 IErMin= 8 ErrMin= 7.24D-08 ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-12 BMatP= 6.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.572D-02-0.329D-02-0.596D-02 0.201D-01 0.164D+00 Coeff-Com: 0.325D+00 0.506D+00 Coeff: 0.497D-04-0.572D-02-0.329D-02-0.596D-02 0.201D-01 0.164D+00 Coeff: 0.325D+00 0.506D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=2.91D-07 DE=-9.73D-11 OVMax= 6.87D-07 SCF Done: E(RB3LYP) = -2029.27892299 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0225 KE= 1.984556361551D+03 PE=-1.577655316004D+04 EE= 6.232507101512D+03 Leave Link 502 at Sun Oct 29 05:45:42 2023, MaxMem= 1073741824 cpu: 1748.5 elap: 219.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28856 LenP2D= 84723. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:45:44 2023, MaxMem= 1073741824 cpu: 16.6 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:45:44 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:47:12 2023, MaxMem= 1073741824 cpu: 702.3 elap: 87.9 (Enter /opt/g16/l716.exe) Dipole =-8.73825238D-02 4.74416023D-01 7.10582172D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002719874 -0.001193703 -0.000649019 2 13 -0.001623655 -0.001341596 0.000341880 3 6 -0.001235898 -0.000275924 -0.000867070 4 6 -0.000876968 -0.000459317 -0.000065070 5 1 0.000247647 -0.000274624 -0.000193034 6 6 0.001027059 0.000339097 0.000018027 7 1 0.000049787 -0.000250748 -0.000132963 8 6 0.000082514 0.000415865 -0.000225098 9 1 -0.000078818 -0.000170868 0.000108007 10 6 -0.000332787 0.000077893 0.000123266 11 6 0.000353585 0.000226634 0.000183731 12 1 0.000158564 -0.000144628 -0.000190003 13 6 -0.001344659 -0.000183244 0.000214597 14 1 0.000018135 -0.000196669 0.000118015 15 6 0.000149700 0.001077364 0.000257653 16 1 0.000131447 -0.000000450 0.000033863 17 6 0.002116287 -0.001366932 -0.000419602 18 6 -0.000544161 -0.000869006 0.000045977 19 6 -0.001805779 0.001336637 0.004292930 20 6 -0.001225190 -0.001942085 -0.002308882 21 6 0.000932426 0.001176815 -0.000377103 22 1 0.000195666 0.000243353 -0.000310241 23 1 -0.000606199 0.000607369 -0.000439101 24 1 -0.000210957 0.000121704 -0.000086301 25 6 -0.000030421 0.000696761 0.000649408 26 1 -0.000278760 -0.000089634 -0.000118232 27 1 -0.000261615 -0.000296313 -0.000261487 28 1 0.000208340 -0.000180497 -0.000105058 29 6 -0.000158354 -0.000672692 0.000197788 30 1 0.000448371 0.000074837 0.000463257 31 1 0.000016215 0.000026943 0.000137510 32 1 -0.000263026 0.000108199 -0.000049461 33 6 -0.000338915 -0.001786150 0.001314200 34 6 0.000164207 0.000030298 0.000062609 35 6 0.000024710 0.000154254 -0.000252408 36 1 -0.000047271 0.000023109 0.000013510 37 6 0.000393298 -0.000136130 -0.000105824 38 1 -0.000057173 0.000053969 0.000037464 39 6 -0.000194739 0.000272033 0.000283846 40 1 -0.000113964 0.000030321 0.000101893 41 6 0.000507359 -0.000045442 0.000516202 42 6 -0.000207298 -0.000002123 0.000412953 43 1 0.000160812 0.000126364 0.000094475 44 1 0.000017173 -0.000202927 0.000163397 45 1 0.000070438 0.000203078 -0.000324953 46 6 -0.000021985 0.000418902 0.000207193 47 1 -0.000049075 0.000164682 0.000028331 48 1 0.000026864 -0.000062993 0.000492061 49 1 -0.000165482 -0.000218661 0.000094763 50 6 0.002136512 0.000644940 -0.002123769 51 53 0.000060411 -0.000545024 0.000051461 52 53 -0.000254241 0.000390166 -0.000783725 53 53 0.000315254 0.001018403 0.000038892 54 53 0.000584558 -0.000507952 -0.000433624 55 7 0.001413855 0.000075340 -0.000549042 56 7 -0.000357202 0.002175669 -0.000986098 57 7 -0.001716454 0.000628772 0.001702065 58 7 0.000821177 0.000020846 0.001573292 59 6 -0.000151960 0.000315886 -0.001490348 60 1 -0.000023815 0.000338581 0.000223144 61 1 0.000243119 -0.000103538 0.000087295 62 1 -0.000593012 0.000011284 0.000053467 63 6 -0.000574353 -0.000028838 -0.001512619 64 6 -0.000411136 -0.000013701 0.000259159 65 6 0.000415739 0.000126263 -0.000047835 66 6 0.000241048 0.000112819 0.000176948 67 1 0.000074105 0.000013809 -0.000071651 68 6 -0.000262695 -0.000162422 -0.000003857 69 1 0.000053993 0.000107349 0.000040462 70 6 0.000130656 0.000132219 0.000320873 71 1 0.000026580 -0.000004341 -0.000066161 72 6 -0.000183944 -0.000039866 -0.000013114 73 6 0.000075098 -0.000330842 -0.000279739 74 1 -0.000115658 0.000156074 0.000169257 75 1 -0.000016189 -0.000114700 -0.000125365 76 1 -0.000013482 0.000133467 0.000463053 77 1 -0.000172584 -0.000278540 -0.000017443 78 1 0.000175936 0.000083916 0.000043834 79 1 -0.000068648 0.000000837 -0.000226706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004292930 RMS 0.000694848 Leave Link 716 at Sun Oct 29 05:47:13 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005281084 RMS 0.000702758 Search for a local minimum. Step number 13 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70276D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -8.98D-04 DEPred=-6.83D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.5227D-01 7.8799D-01 Trust test= 1.31D+00 RLast= 2.63D-01 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00270 0.00302 0.00383 0.00428 Eigenvalues --- 0.00877 0.00897 0.00930 0.01017 0.01230 Eigenvalues --- 0.01291 0.01353 0.01435 0.01496 0.01514 Eigenvalues --- 0.01519 0.01536 0.01553 0.01572 0.01601 Eigenvalues --- 0.01633 0.01655 0.01680 0.01747 0.01756 Eigenvalues --- 0.01800 0.01827 0.01921 0.01933 0.01992 Eigenvalues --- 0.02017 0.02023 0.02037 0.02053 0.02086 Eigenvalues --- 0.02093 0.02095 0.02104 0.02105 0.02120 Eigenvalues --- 0.02125 0.02142 0.02147 0.02152 0.02161 Eigenvalues --- 0.02168 0.02268 0.02281 0.02407 0.03060 Eigenvalues --- 0.04127 0.04411 0.05109 0.05196 0.05291 Eigenvalues --- 0.05390 0.05437 0.05743 0.05779 0.05782 Eigenvalues --- 0.05824 0.05909 0.06196 0.07033 0.07129 Eigenvalues --- 0.07148 0.07164 0.07213 0.07264 0.07304 Eigenvalues --- 0.07308 0.07398 0.07429 0.07862 0.08018 Eigenvalues --- 0.08524 0.08718 0.08900 0.09166 0.10041 Eigenvalues --- 0.10726 0.13238 0.13658 0.14061 0.14722 Eigenvalues --- 0.14918 0.15321 0.15871 0.15890 0.15970 Eigenvalues --- 0.15975 0.15989 0.15992 0.15993 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16021 0.16034 Eigenvalues --- 0.16083 0.16116 0.16954 0.17764 0.18428 Eigenvalues --- 0.19166 0.19641 0.20362 0.21265 0.22045 Eigenvalues --- 0.22057 0.22111 0.22214 0.23219 0.23369 Eigenvalues --- 0.23447 0.23612 0.24001 0.24218 0.24385 Eigenvalues --- 0.24758 0.24817 0.24861 0.24899 0.24913 Eigenvalues --- 0.24985 0.25011 0.25095 0.25150 0.26154 Eigenvalues --- 0.26373 0.28339 0.28844 0.29254 0.29514 Eigenvalues --- 0.31270 0.32073 0.32628 0.32824 0.32954 Eigenvalues --- 0.33004 0.33057 0.33113 0.33249 0.33283 Eigenvalues --- 0.33384 0.33471 0.33565 0.33674 0.33720 Eigenvalues --- 0.33807 0.33842 0.33894 0.33953 0.33979 Eigenvalues --- 0.33983 0.34003 0.34015 0.34038 0.34059 Eigenvalues --- 0.34109 0.34172 0.34258 0.34342 0.34749 Eigenvalues --- 0.34817 0.34819 0.34822 0.34869 0.34939 Eigenvalues --- 0.34959 0.34967 0.34978 0.35048 0.35077 Eigenvalues --- 0.35106 0.35262 0.35499 0.35778 0.37276 Eigenvalues --- 0.37633 0.39579 0.39812 0.40289 0.40308 Eigenvalues --- 0.40481 0.40755 0.40864 0.41110 0.41203 Eigenvalues --- 0.41510 0.42517 0.42874 0.43098 0.43784 Eigenvalues --- 0.44210 0.45142 0.45207 0.45285 0.45306 Eigenvalues --- 0.45857 0.46164 0.46215 0.46349 0.49775 Eigenvalues --- 0.49970 0.52086 0.55352 0.57376 0.69178 Eigenvalues --- 2.70951 RFO step: Lambda=-1.84230323D-03 EMin= 2.31731286D-03 Quartic linear search produced a step of 0.78848. Iteration 1 RMS(Cart)= 0.08880539 RMS(Int)= 0.00153337 Iteration 2 RMS(Cart)= 0.00739731 RMS(Int)= 0.00014027 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00014018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014018 ITry= 1 IFail=0 DXMaxC= 4.21D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75928 -0.00027 0.00143 0.00585 0.00727 4.76656 R2 4.73918 -0.00052 -0.00616 0.00042 -0.00574 4.73345 R3 3.62170 0.00025 -0.00112 -0.00660 -0.00761 3.61410 R4 3.66569 -0.00223 -0.00655 -0.01995 -0.02677 3.63892 R5 4.74356 -0.00076 -0.00278 -0.00360 -0.00638 4.73718 R6 4.73907 -0.00030 0.00070 0.00596 0.00666 4.74573 R7 3.62810 0.00060 -0.00164 0.00097 -0.00062 3.62748 R8 3.67411 -0.00072 -0.00743 -0.01571 -0.02331 3.65079 R9 2.62397 -0.00056 -0.00212 -0.00117 -0.00328 2.62068 R10 2.71583 -0.00108 -0.00136 -0.00131 -0.00271 2.71313 R11 2.68351 -0.00123 -0.00204 -0.00292 -0.00496 2.67856 R12 2.04294 0.00039 -0.00217 0.00067 -0.00150 2.04144 R13 2.65159 0.00007 -0.00099 0.00033 -0.00062 2.65096 R14 2.05116 -0.00006 -0.00041 0.00026 -0.00016 2.05101 R15 2.58876 0.00066 -0.00031 0.00011 -0.00016 2.58859 R16 2.05140 -0.00015 -0.00049 -0.00021 -0.00071 2.05069 R17 2.67718 0.00082 -0.00067 0.00238 0.00171 2.67889 R18 2.67883 0.00027 -0.00077 0.00160 0.00082 2.67966 R19 2.72991 0.00028 0.00153 0.00126 0.00272 2.73263 R20 2.05150 -0.00015 -0.00054 -0.00021 -0.00075 2.05075 R21 2.58684 0.00078 -0.00074 0.00024 -0.00046 2.58638 R22 2.05112 -0.00007 -0.00037 0.00020 -0.00017 2.05095 R23 2.65480 -0.00024 -0.00072 -0.00021 -0.00089 2.65391 R24 2.04858 -0.00010 -0.00086 -0.00019 -0.00104 2.04754 R25 2.62413 0.00077 0.00056 0.00153 0.00209 2.62622 R26 2.71787 -0.00148 -0.00121 -0.00106 -0.00231 2.71557 R27 2.69755 -0.00074 -0.00063 -0.00338 -0.00401 2.69354 R28 2.90418 0.00240 -0.00114 0.00560 0.00447 2.90865 R29 2.61209 -0.00305 -0.00598 -0.00303 -0.00876 2.60333 R30 2.52183 0.00122 0.00003 0.00726 0.00726 2.52909 R31 2.93624 -0.00133 -0.00093 -0.00503 -0.00596 2.93029 R32 2.91793 -0.00032 -0.00166 -0.00309 -0.00475 2.91318 R33 2.91240 -0.00058 -0.00145 -0.00268 -0.00413 2.90827 R34 2.05995 -0.00034 -0.00147 -0.00057 -0.00203 2.05792 R35 2.05804 -0.00093 -0.00074 -0.00081 -0.00155 2.05649 R36 2.06644 0.00010 -0.00008 0.00037 0.00029 2.06674 R37 2.06717 0.00009 -0.00014 0.00066 0.00052 2.06769 R38 2.06060 -0.00009 0.00009 0.00052 0.00061 2.06121 R39 2.06411 -0.00017 -0.00234 -0.00091 -0.00325 2.06086 R40 2.05705 0.00026 -0.00014 0.00153 0.00139 2.05844 R41 2.06424 0.00001 -0.00131 0.00081 -0.00050 2.06374 R42 2.06623 0.00003 -0.00016 0.00004 -0.00012 2.06611 R43 2.66821 0.00032 0.00045 0.00158 0.00203 2.67025 R44 2.65850 -0.00112 -0.00113 -0.00164 -0.00277 2.65573 R45 2.69993 -0.00010 -0.00040 -0.00157 -0.00197 2.69796 R46 2.63942 0.00007 -0.00059 0.00013 -0.00047 2.63896 R47 2.84932 0.00025 0.00099 -0.00119 -0.00019 2.84913 R48 2.05235 -0.00003 -0.00044 0.00001 -0.00042 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-0.00221 -0.00038 -0.00257 -0.01084 D53 0.00104 -0.00004 0.00645 0.01637 0.02287 0.02391 D54 3.12527 0.00046 0.01229 0.01282 0.02515 -3.13276 D55 -3.12907 -0.00020 0.00375 0.01906 0.02287 -3.10620 D56 -0.00483 0.00031 0.00959 0.01551 0.02515 0.02032 D57 -3.11722 0.00007 -0.00103 -0.00768 -0.00870 -3.12591 D58 -0.00687 0.00002 -0.00430 -0.00751 -0.01183 -0.01871 D59 0.02080 -0.00016 -0.00189 -0.00534 -0.00720 0.01360 D60 3.13114 -0.00021 -0.00516 -0.00517 -0.01033 3.12081 D61 -3.06329 0.00006 0.00245 0.00005 0.00257 -3.06072 D62 0.03699 0.00016 0.00317 -0.00041 0.00278 0.03978 D63 0.04746 0.00002 -0.00078 0.00027 -0.00047 0.04699 D64 -3.13544 0.00012 -0.00005 -0.00019 -0.00025 -3.13570 D65 -0.05042 -0.00010 0.00462 0.01613 0.02080 -0.02962 D66 -3.10547 0.00012 0.00221 0.00609 0.00847 -3.09700 D67 3.04969 0.00000 0.00538 0.01566 0.02103 3.07072 D68 -0.00536 0.00022 0.00297 0.00562 0.00870 0.00334 D69 -3.12758 0.00042 -0.00436 -0.02707 -0.03135 3.12426 D70 0.03316 -0.00015 -0.01075 -0.02304 -0.03374 -0.00059 D71 -0.07698 0.00021 -0.00223 -0.01761 -0.01968 -0.09666 D72 3.08375 -0.00036 -0.00862 -0.01358 -0.02207 3.06168 D73 1.49474 0.00095 -0.01003 -0.02787 -0.03753 1.45722 D74 -0.42864 0.00085 -0.02226 -0.05769 -0.08033 -0.50897 D75 -1.55761 0.00119 -0.01217 -0.03761 -0.04939 -1.60700 D76 2.80219 0.00108 -0.02439 -0.06744 -0.09220 2.70999 D77 -2.08628 0.00040 -0.01134 0.02994 0.01859 -2.06769 D78 2.13006 0.00030 -0.01113 0.02420 0.01308 2.14313 D79 -0.03924 0.00037 -0.00847 0.03546 0.02692 -0.01232 D80 0.92880 0.00032 -0.00521 0.03074 0.02557 0.95437 D81 -1.13806 0.00022 -0.00500 0.02501 0.02006 -1.11800 D82 2.97583 0.00029 -0.00234 0.03627 0.03390 3.00973 D83 3.05759 0.00030 0.01362 -0.01465 -0.00096 3.05663 D84 -1.00534 0.00104 0.03150 0.02690 0.05820 -0.94714 D85 0.02299 -0.00002 0.00872 -0.01633 -0.00754 0.01546 D86 2.24325 0.00073 0.02660 0.02522 0.05162 2.29487 D87 -3.05513 0.00048 -0.01389 0.01549 0.00151 -3.05362 D88 0.11209 0.00022 -0.00418 0.01188 0.00773 0.11982 D89 -0.02272 0.00000 -0.00864 0.01606 0.00737 -0.01535 D90 -3.13868 -0.00026 0.00108 0.01245 0.01359 -3.12509 D91 0.96887 -0.00039 -0.00106 -0.00478 -0.00582 0.96305 D92 -1.17537 -0.00066 0.00129 -0.00316 -0.00184 -1.17722 D93 3.03665 -0.00064 -0.00020 -0.00587 -0.00605 3.03060 D94 3.09203 0.00019 -0.00252 -0.00140 -0.00391 3.08812 D95 0.94778 -0.00008 -0.00016 0.00023 0.00007 0.94785 D96 -1.12338 -0.00006 -0.00165 -0.00249 -0.00414 -1.12752 D97 -1.13639 0.00059 0.00032 -0.00037 -0.00007 -1.13646 D98 3.00255 0.00032 0.00268 0.00125 0.00390 3.00646 D99 0.93139 0.00034 0.00119 -0.00147 -0.00031 0.93109 D100 3.06108 0.00112 -0.00864 0.02172 0.01310 3.07417 D101 0.98865 0.00143 -0.00868 0.02630 0.01763 1.00627 D102 -1.15993 0.00120 -0.00806 0.02353 0.01548 -1.14445 D103 0.99422 -0.00085 -0.00810 0.00958 0.00148 0.99571 D104 -1.07821 -0.00055 -0.00814 0.01415 0.00601 -1.07219 D105 3.05640 -0.00077 -0.00752 0.01139 0.00387 3.06027 D106 -1.02933 -0.00036 -0.01308 0.00545 -0.00764 -1.03697 D107 -3.10176 -0.00006 -0.01312 0.01002 -0.00311 -3.10487 D108 1.03285 -0.00028 -0.01250 0.00726 -0.00526 1.02759 D109 1.19539 -0.00076 0.01971 0.02268 0.04243 1.23783 D110 -0.94156 -0.00049 0.02228 0.02871 0.05103 -0.89053 D111 -3.00106 -0.00071 0.02067 0.02448 0.04516 -2.95590 D112 -3.03380 0.00073 0.02038 0.03251 0.05288 -2.98092 D113 1.11243 0.00100 0.02295 0.03855 0.06148 1.17392 D114 -0.94707 0.00078 0.02134 0.03431 0.05561 -0.89146 D115 -1.00288 -0.00020 0.02333 0.03424 0.05757 -0.94531 D116 -3.13983 0.00008 0.02590 0.04027 0.06617 -3.07366 D117 1.08385 -0.00014 0.02429 0.03604 0.06030 1.14415 D118 0.07675 0.00041 -0.00313 0.00986 0.00672 0.08347 D119 -3.02512 0.00042 -0.00335 0.01411 0.01076 -3.01436 D120 3.11465 -0.00001 0.00028 -0.00180 -0.00154 3.11311 D121 0.01277 -0.00001 0.00006 0.00245 0.00250 0.01528 D122 -0.08019 -0.00039 0.00440 -0.00586 -0.00146 -0.08165 D123 3.03946 -0.00058 0.00848 -0.00239 0.00607 3.04553 D124 -3.11391 -0.00005 0.00063 0.00601 0.00663 -3.10728 D125 0.00575 -0.00025 0.00471 0.00948 0.01415 0.01990 D126 -1.52941 -0.00099 0.00501 -0.00575 -0.00070 -1.53011 D127 1.57294 -0.00038 -0.00992 0.00065 -0.00929 1.56364 D128 1.50844 -0.00134 0.00851 -0.01739 -0.00886 1.49958 D129 -1.67239 -0.00074 -0.00642 -0.01100 -0.01746 -1.68985 D130 3.12717 -0.00009 0.00112 -0.00054 0.00059 3.12776 D131 -0.02481 -0.00016 -0.00026 -0.00660 -0.00687 -0.03168 D132 -0.05358 -0.00008 0.00136 -0.00473 -0.00336 -0.05694 D133 3.07762 -0.00015 -0.00002 -0.01079 -0.01082 3.06681 D134 -0.90726 -0.00016 -0.01932 -0.04174 -0.06107 -0.96833 D135 -3.01480 -0.00019 -0.01907 -0.04240 -0.06147 -3.07627 D136 1.17557 -0.00004 -0.01854 -0.04005 -0.05859 1.11698 D137 2.27468 -0.00016 -0.01955 -0.03743 -0.05698 2.21770 D138 0.16713 -0.00018 -0.01930 -0.03808 -0.05738 0.10975 D139 -1.92568 -0.00004 -0.01877 -0.03574 -0.05450 -1.98018 D140 3.13566 0.00008 0.00029 0.00366 0.00394 3.13960 D141 -0.02166 -0.00009 0.00225 -0.00067 0.00159 -0.02008 D142 -0.01644 0.00000 -0.00112 -0.00246 -0.00358 -0.02001 D143 3.10943 -0.00017 0.00085 -0.00679 -0.00593 3.10349 D144 -3.11596 0.00025 -0.00198 0.00550 0.00351 -3.11245 D145 0.01784 0.00014 -0.00089 0.00494 0.00404 0.02189 D146 0.00989 0.00008 -0.00001 0.00116 0.00114 0.01103 D147 -3.13949 -0.00003 0.00107 0.00060 0.00167 -3.13782 D148 0.03232 0.00010 -0.00236 -0.00161 -0.00396 0.02836 D149 -3.08820 0.00031 -0.00623 -0.00481 -0.01108 -3.09928 D150 -3.11696 -0.00001 -0.00128 -0.00217 -0.00344 -3.12040 D151 0.04570 0.00020 -0.00515 -0.00536 -0.01055 0.03515 D152 2.38659 -0.00010 -0.02787 -0.05829 -0.08616 2.30043 D153 0.26785 -0.00023 -0.02809 -0.05854 -0.08662 0.18123 D154 -1.81838 -0.00001 -0.02708 -0.05511 -0.08217 -1.90055 D155 -0.77712 -0.00030 -0.02377 -0.05481 -0.07860 -0.85572 D156 -2.89587 -0.00044 -0.02399 -0.05506 -0.07906 -2.97492 D157 1.30109 -0.00022 -0.02298 -0.05163 -0.07460 1.22649 D158 -0.02214 0.00009 0.00698 0.02120 0.02812 0.00598 D159 2.22653 0.00094 0.02234 0.05998 0.08211 2.30864 D160 3.04011 0.00018 0.00941 0.01831 0.02765 3.06776 D161 -0.99441 0.00102 0.02477 0.05708 0.08165 -0.91276 D162 0.02186 -0.00008 -0.00685 -0.02084 -0.02780 -0.00594 D163 -3.13273 -0.00026 0.01435 -0.00564 0.00857 -3.12416 D164 -3.03930 -0.00017 -0.00955 -0.01817 -0.02782 -3.06712 D165 0.08930 -0.00035 0.01166 -0.00296 0.00855 0.09785 D166 2.81067 -0.00042 -0.03379 -0.07417 -0.10796 2.70271 D167 0.64953 -0.00038 -0.03479 -0.07531 -0.11011 0.53943 D168 -1.40112 -0.00042 -0.03630 -0.07937 -0.11569 -1.51681 D169 -0.42189 -0.00026 -0.03068 -0.07741 -0.10808 -0.52996 D170 -2.58303 -0.00022 -0.03168 -0.07855 -0.11022 -2.69325 D171 1.64950 -0.00026 -0.03320 -0.08261 -0.11580 1.53370 D172 1.68929 -0.00054 0.00570 -0.00281 0.00292 1.69221 D173 -1.40101 -0.00058 0.00776 -0.01321 -0.00543 -1.40644 D174 -1.43017 -0.00027 -0.03015 -0.02882 -0.05899 -1.48916 D175 1.76272 -0.00030 -0.02809 -0.03922 -0.06734 1.69537 D176 0.04982 -0.00015 0.00112 0.00130 0.00245 0.05227 D177 -3.09719 -0.00005 -0.00173 -0.00766 -0.00935 -3.10654 D178 3.13766 -0.00008 -0.00104 0.01261 0.01154 -3.13399 D179 -0.00935 0.00002 -0.00389 0.00364 -0.00026 -0.00961 D180 3.10321 0.00001 0.00184 0.00685 0.00873 3.11194 D181 -0.02681 -0.00010 0.00273 0.00294 0.00570 -0.02111 D182 0.01284 0.00000 0.00383 -0.00325 0.00057 0.01341 D183 -3.11718 -0.00010 0.00471 -0.00716 -0.00246 -3.11964 D184 1.22858 0.00030 0.02031 0.04069 0.06101 1.28959 D185 -0.85765 0.00019 0.02056 0.04195 0.06253 -0.79512 D186 -2.96807 0.00024 0.01992 0.04141 0.06134 -2.90673 D187 -1.90748 0.00020 0.02322 0.04985 0.07306 -1.83442 D188 2.28947 0.00009 0.02347 0.05111 0.07457 2.36404 D189 0.17906 0.00014 0.02283 0.05057 0.07338 0.25244 D190 3.14037 -0.00005 0.00076 -0.00057 0.00020 3.14058 D191 0.00234 -0.00004 0.00133 -0.00179 -0.00044 0.00189 D192 -0.00656 0.00005 -0.00205 -0.00943 -0.01151 -0.01806 D193 3.13859 0.00006 -0.00148 -0.01065 -0.01215 3.12644 D194 3.13750 0.00005 -0.00023 0.00228 0.00204 3.13954 D195 0.00095 0.00002 0.00122 -0.00039 0.00082 0.00177 D196 -0.00049 0.00006 0.00035 0.00104 0.00139 0.00090 D197 -3.13704 0.00003 0.00181 -0.00163 0.00017 -3.13688 D198 -3.14143 0.00000 -0.00273 -0.00046 -0.00318 3.13857 D199 0.00267 0.00001 -0.00130 0.00083 -0.00048 0.00219 D200 0.00520 -0.00003 -0.00128 -0.00313 -0.00440 0.00080 D201 -3.13388 -0.00002 0.00015 -0.00185 -0.00170 -3.13558 D202 -0.00937 -0.00002 -0.00118 0.00095 -0.00021 -0.00958 D203 3.12079 0.00009 -0.00206 0.00484 0.00279 3.12359 D204 3.13471 -0.00001 0.00024 0.00222 0.00246 3.13717 D205 -0.01831 0.00010 -0.00065 0.00611 0.00547 -0.01284 D206 -0.86006 -0.00017 -0.02295 -0.04796 -0.07091 -0.93098 D207 -2.96719 -0.00009 -0.02257 -0.04575 -0.06831 -3.03551 D208 1.22039 -0.00005 -0.02294 -0.04601 -0.06895 1.15144 D209 2.29331 -0.00028 -0.02205 -0.05195 -0.07400 2.21931 D210 0.18618 -0.00020 -0.02167 -0.04974 -0.07140 0.11478 D211 -1.90942 -0.00016 -0.02204 -0.05000 -0.07204 -1.98146 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.421265 0.001800 NO RMS Displacement 0.090958 0.001200 NO Predicted change in Energy=-1.158260D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:47:13 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.58D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.996229 -0.196301 -1.091606 2 13 0 2.277906 0.053760 0.937268 3 6 0 -1.138333 2.357282 0.074354 4 6 0 -2.231335 3.173400 0.324413 5 1 0 -3.154031 2.711220 0.643848 6 6 0 -2.201372 4.562808 0.133159 7 1 0 -3.079841 5.157079 0.363621 8 6 0 -1.072838 5.141631 -0.384328 9 1 0 -1.024532 6.211010 -0.562399 10 6 0 0.050038 4.347757 -0.728604 11 6 0 1.162890 4.993936 -1.324236 12 1 0 1.110657 6.065229 -1.489422 13 6 0 2.275176 4.279381 -1.678415 14 1 0 3.137501 4.767145 -2.121583 15 6 0 2.311847 2.898678 -1.424206 16 1 0 3.226903 2.359893 -1.639567 17 6 0 1.243829 2.206699 -0.865754 18 6 0 0.054228 2.921149 -0.492353 19 6 0 -2.207872 0.452876 1.178440 20 6 0 -2.245061 0.823436 2.671894 21 6 0 -1.983503 -0.462995 3.497222 22 1 0 -1.052186 -0.943931 3.201790 23 1 0 -2.798290 -1.178795 3.407561 24 1 0 -1.896330 -0.181945 4.550562 25 6 0 -3.613603 1.385573 3.105009 26 1 0 -3.586013 1.559560 4.184908 27 1 0 -4.425839 0.685753 2.904382 28 1 0 -3.835215 2.339947 2.626072 29 6 0 -1.136518 1.830111 3.027186 30 1 0 -1.321260 2.823260 2.619690 31 1 0 -0.158904 1.495844 2.673371 32 1 0 -1.080832 1.915207 4.115785 33 6 0 -3.995743 -1.306048 1.057686 34 6 0 -5.311271 -0.806034 0.931051 35 6 0 -6.370883 -1.600506 1.373970 36 1 0 -7.384257 -1.219090 1.292602 37 6 0 -6.144669 -2.873303 1.894261 38 1 0 -6.979443 -3.477610 2.236037 39 6 0 -4.849455 -3.372963 1.953361 40 1 0 -4.669586 -4.374790 2.332662 41 6 0 -3.756263 -2.610490 1.522549 42 6 0 -5.587566 0.527175 0.283472 43 1 0 -5.035948 1.347253 0.748676 44 1 0 -6.651234 0.769972 0.337745 45 1 0 -5.299982 0.520795 -0.772691 46 6 0 -2.378309 -3.214532 1.554615 47 1 0 -2.170772 -3.678698 2.523918 48 1 0 -1.597011 -2.485652 1.357805 49 1 0 -2.286941 -3.992108 0.789136 50 6 0 2.306104 0.109644 -1.403303 51 53 0 -3.027759 1.203871 -2.918551 52 53 0 -1.004443 -2.320695 -1.973360 53 53 0 1.351042 -1.890176 2.220282 54 53 0 3.352999 1.859952 2.311544 55 7 0 -1.310972 0.963508 0.265932 56 7 0 -2.930996 -0.492026 0.565746 57 7 0 1.438390 0.817918 -0.610651 58 7 0 3.126562 -0.620596 -0.661896 59 6 0 2.253507 0.085898 -2.891646 60 1 0 3.231740 -0.144450 -3.317214 61 1 0 1.872115 1.024555 -3.290336 62 1 0 1.556352 -0.710104 -3.178452 63 6 0 4.172473 -1.466846 -1.148288 64 6 0 3.912693 -2.790486 -1.541823 65 6 0 2.518516 -3.349099 -1.530950 66 6 0 4.987539 -3.578693 -1.968041 67 1 0 4.795843 -4.603024 -2.273016 68 6 0 6.282278 -3.071908 -2.001494 69 1 0 7.104278 -3.698810 -2.333344 70 6 0 6.522110 -1.759209 -1.603708 71 1 0 7.531688 -1.360116 -1.625467 72 6 0 5.479292 -0.937979 -1.166475 73 6 0 5.764103 0.471281 -0.718762 74 1 0 5.138230 1.206108 -1.234273 75 1 0 6.807966 0.733319 -0.905044 76 1 0 5.573205 0.602517 0.350739 77 1 0 1.923397 -2.949463 -2.357840 78 1 0 1.985293 -3.101362 -0.611009 79 1 0 2.530954 -4.436497 -1.633809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0549394 0.0360376 0.0340069 Leave Link 202 at Sun Oct 29 05:47:13 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5520.1523297545 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2622106419 Hartrees. Nuclear repulsion after empirical dispersion term = 5519.8901191126 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:47:13 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28868 LenP2D= 84653. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 773 777 780 780 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:47:16 2023, MaxMem= 1073741824 cpu: 24.4 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:47:16 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999795 0.010266 -0.016878 0.004503 Ang= 2.32 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97847650252 Leave Link 401 at Sun Oct 29 05:47:25 2023, MaxMem= 1073741824 cpu: 66.1 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25138235339 DIIS: error= 3.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25138235339 IErMin= 1 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.531 Goal= None Shift= 0.000 GapD= 0.531 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.19D-04 MaxDP=1.27D-02 OVMax= 2.46D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.19D-04 CP: 1.00D+00 E= -2029.27862026167 Delta-E= -0.027237908272 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27862026167 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 1.50D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: -0.504D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.502D-01 0.105D+01 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=7.99D-05 MaxDP=5.41D-03 DE=-2.72D-02 OVMax= 9.83D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.90D-05 CP: 9.99D-01 1.04D+00 E= -2029.27790920152 Delta-E= 0.000711060143 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27862026167 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 3.51D-04 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.501D-01 0.727D+00 0.323D+00 Coeff-En: 0.000D+00 0.716D+00 0.284D+00 Coeff: -0.117D-01 0.718D+00 0.293D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.05D-05 MaxDP=4.22D-03 DE= 7.11D-04 OVMax= 8.49D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.10D-05 CP: 9.99D-01 1.06D+00 4.25D-01 E= -2029.27913086816 Delta-E= -0.001221666635 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27913086816 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.208D-01 0.251D+00 0.141D+00 0.630D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-01 0.250D+00 0.140D+00 0.630D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=7.97D-04 DE=-1.22D-03 OVMax= 3.12D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 1.06D+00 4.43D-01 8.05D-01 E= -2029.27914489564 Delta-E= -0.000014027481 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27914489564 IErMin= 5 ErrMin= 7.91D-05 ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-02 0.346D-01 0.375D-01 0.424D+00 0.508D+00 Coeff: -0.476D-02 0.346D-01 0.375D-01 0.424D+00 0.508D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=5.07D-04 DE=-1.40D-05 OVMax= 1.69D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27929637888 Delta-E= -0.000151483236 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27929637888 IErMin= 1 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=5.07D-04 DE=-1.51D-04 OVMax= 1.39D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2029.27931814077 Delta-E= -0.000021761890 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27931814077 IErMin= 2 ErrMin= 7.68D-05 ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D+00 0.830D+00 Coeff: 0.170D+00 0.830D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=9.42D-06 MaxDP=7.27D-04 DE=-2.18D-05 OVMax= 2.79D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.38D-06 CP: 1.00D+00 1.01D+00 E= -2029.27930554875 Delta-E= 0.000012592018 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27931814077 IErMin= 2 ErrMin= 7.68D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 4.33D-06 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: -0.169D-02 0.655D+00 0.346D+00 Coeff-En: 0.000D+00 0.716D+00 0.284D+00 Coeff: -0.771D-03 0.689D+00 0.312D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=4.19D-04 DE= 1.26D-05 OVMax= 1.64D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.00D+00 1.01D+00 4.29D-01 E= -2029.27932273563 Delta-E= -0.000017186882 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27932273563 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 4.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.428D+00 0.182D+00 0.394D+00 Coeff: -0.359D-02 0.428D+00 0.182D+00 0.394D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=6.24D-05 DE=-1.72D-05 OVMax= 2.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.01D+00 3.54D-01 5.60D-01 E= -2029.27932307680 Delta-E= -0.000000341175 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27932307680 IErMin= 5 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.215D+00 0.857D-01 0.249D+00 0.453D+00 Coeff: -0.211D-02 0.215D+00 0.857D-01 0.249D+00 0.453D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=9.23D-06 DE=-3.41D-07 OVMax= 1.94D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.01D+00 3.55D-01 5.69D-01 6.74D-01 E= -2029.27932308390 Delta-E= -0.000000007091 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27932308390 IErMin= 6 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-03 0.897D-01 0.348D-01 0.111D+00 0.247D+00 0.519D+00 Coeff: -0.917D-03 0.897D-01 0.348D-01 0.111D+00 0.247D+00 0.519D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=2.31D-06 DE=-7.09D-09 OVMax= 5.74D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.01D+00 3.54D-01 5.68D-01 6.94D-01 CP: 8.41D-01 E= -2029.27932308427 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27932308427 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.108D-01 0.382D-02 0.167D-01 0.488D-01 0.283D+00 Coeff-Com: 0.637D+00 Coeff: -0.126D-03 0.108D-01 0.382D-02 0.167D-01 0.488D-01 0.283D+00 Coeff: 0.637D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=8.72D-07 DE=-3.76D-10 OVMax= 1.99D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.09D-09 CP: 1.00D+00 1.01D+00 3.54D-01 5.71D-01 6.98D-01 CP: 8.76D-01 7.44D-01 E= -2029.27932308430 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27932308430 IErMin= 8 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-12 BMatP= 4.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.408D-02-0.178D-02-0.303D-02-0.109D-02 0.112D+00 Coeff-Com: 0.380D+00 0.518D+00 Coeff: 0.322D-04-0.408D-02-0.178D-02-0.303D-02-0.109D-02 0.112D+00 Coeff: 0.380D+00 0.518D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=3.85D-07 DE=-3.00D-11 OVMax= 6.90D-07 SCF Done: E(RB3LYP) = -2029.27932308 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0225 KE= 1.984625058623D+03 PE=-1.575592023554D+04 EE= 6.222125734723D+03 Leave Link 502 at Sun Oct 29 05:51:11 2023, MaxMem= 1073741824 cpu: 1804.0 elap: 226.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28868 LenP2D= 84653. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:51:13 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:51:13 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:52:40 2023, MaxMem= 1073741824 cpu: 693.3 elap: 86.8 (Enter /opt/g16/l716.exe) Dipole =-5.14412782D-02 5.31694569D-01 5.86063623D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002212059 0.000807565 0.001640260 2 13 -0.000702169 -0.000452085 -0.000674898 3 6 -0.000646440 -0.000259716 -0.000969626 4 6 0.000444688 0.001433593 0.000720673 5 1 0.001253483 -0.001052162 -0.000549499 6 6 0.000700215 0.000224856 -0.000041852 7 1 -0.000038457 -0.000119704 -0.000068932 8 6 -0.000171348 -0.000221163 -0.000178386 9 1 -0.000113793 0.000076121 0.000222893 10 6 -0.000096471 0.001122959 0.000073627 11 6 0.000741059 -0.000139898 -0.000153089 12 1 0.000131676 0.000121291 -0.000094829 13 6 -0.000831946 -0.000637620 0.000007365 14 1 0.000064593 -0.000110100 0.000015793 15 6 -0.000051978 0.000796710 0.000119247 16 1 -0.000391126 -0.000585964 -0.000378104 17 6 0.000160221 -0.000714494 0.002005581 18 6 -0.000229561 -0.000311761 0.000049973 19 6 -0.000786178 0.000737889 0.004608640 20 6 -0.000837823 -0.000659532 -0.000208736 21 6 0.000572354 -0.000083064 0.000864733 22 1 0.001260195 0.000376482 -0.000596033 23 1 0.000834156 -0.000373142 0.000582141 24 1 0.000197537 0.000470544 0.000152046 25 6 0.000701385 -0.000179983 -0.000189166 26 1 -0.000335931 0.000171589 -0.000018410 27 1 -0.000164722 -0.000129741 0.000168945 28 1 0.000441980 0.001035812 0.000777238 29 6 -0.000713850 0.000779611 -0.001402774 30 1 -0.000095575 -0.000518364 -0.000738868 31 1 -0.000114766 -0.000240160 -0.000226671 32 1 0.000131080 -0.000098026 -0.000018423 33 6 0.000163562 -0.000809464 -0.000195368 34 6 -0.000085059 0.000531943 0.000099353 35 6 -0.000178389 0.000074698 0.000151870 36 1 0.000040815 0.000199842 0.000009895 37 6 0.000045011 -0.000450035 -0.000233549 38 1 -0.000065527 -0.000029999 0.000021875 39 6 0.000506171 0.000004114 0.000045527 40 1 -0.000129533 -0.000139900 -0.000027832 41 6 -0.000517271 0.000696169 -0.000893001 42 6 -0.000058572 0.000614255 0.000392091 43 1 -0.000175633 -0.000114516 -0.000508647 44 1 0.000128334 -0.000364502 -0.000210112 45 1 -0.000119447 -0.000196599 0.000003204 46 6 -0.001263511 -0.000845680 0.000402991 47 1 0.000303209 0.000144976 -0.000106361 48 1 -0.000368730 0.000337360 -0.000165636 49 1 0.000150790 -0.000195551 -0.000248717 50 6 0.003139727 0.001015949 -0.003300441 51 53 0.000161829 -0.000966613 -0.000397668 52 53 -0.000332336 0.000459975 -0.000528915 53 53 -0.002005966 -0.000567128 0.000771307 54 53 0.000354419 -0.001048020 -0.000021666 55 7 -0.002268602 -0.002148330 -0.002038516 56 7 0.000884670 0.002143896 -0.001375402 57 7 0.000327762 0.000269744 0.001018667 58 7 -0.002467159 0.000176082 -0.000335394 59 6 -0.000598440 0.000218577 0.002475330 60 1 -0.000150250 0.000207584 -0.000166025 61 1 0.000103221 0.000099995 -0.000179015 62 1 -0.000183755 -0.000232026 -0.000115549 63 6 0.000069662 -0.000182899 -0.000151944 64 6 0.000422549 0.000228826 0.000220577 65 6 0.000861888 -0.000289991 -0.000208493 66 6 0.000017902 0.000041989 -0.000027057 67 1 0.000115940 -0.000123910 0.000011164 68 6 -0.000310042 -0.000153936 0.000127342 69 1 0.000002471 0.000006748 -0.000018562 70 6 0.000013459 -0.000183022 0.000140438 71 1 -0.000079599 0.000159579 -0.000034040 72 6 0.000247030 -0.000153613 0.000122742 73 6 0.000213627 0.000845240 -0.000635435 74 1 0.000257566 -0.000024385 0.000508725 75 1 -0.000106830 -0.000267699 0.000161322 76 1 0.000271354 -0.000023425 -0.000161755 77 1 -0.000417366 -0.000324030 -0.000040958 78 1 -0.000036809 0.000183379 0.000040109 79 1 -0.000408685 -0.000093994 0.000100672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004608640 RMS 0.000761452 Leave Link 716 at Sun Oct 29 05:52:40 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010576895 RMS 0.001382019 Search for a local minimum. Step number 14 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13820D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.00D-04 DEPred=-1.16D-03 R= 3.45D-01 Trust test= 3.45D-01 RLast= 6.02D-01 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00270 0.00303 0.00373 0.00776 Eigenvalues --- 0.00878 0.00900 0.00930 0.01028 0.01217 Eigenvalues --- 0.01290 0.01352 0.01436 0.01491 0.01514 Eigenvalues --- 0.01521 0.01538 0.01564 0.01579 0.01608 Eigenvalues --- 0.01655 0.01659 0.01741 0.01750 0.01779 Eigenvalues --- 0.01803 0.01847 0.01926 0.01932 0.02002 Eigenvalues --- 0.02017 0.02024 0.02037 0.02060 0.02086 Eigenvalues --- 0.02093 0.02096 0.02104 0.02106 0.02120 Eigenvalues --- 0.02125 0.02142 0.02147 0.02152 0.02163 Eigenvalues --- 0.02169 0.02270 0.02279 0.02379 0.03655 Eigenvalues --- 0.03866 0.04422 0.05134 0.05219 0.05295 Eigenvalues --- 0.05356 0.05430 0.05721 0.05749 0.05782 Eigenvalues --- 0.05788 0.06039 0.06155 0.07084 0.07094 Eigenvalues --- 0.07133 0.07180 0.07200 0.07237 0.07285 Eigenvalues --- 0.07300 0.07341 0.07392 0.07847 0.07979 Eigenvalues --- 0.08537 0.08707 0.08883 0.09033 0.10058 Eigenvalues --- 0.10911 0.13044 0.13601 0.14057 0.14734 Eigenvalues --- 0.14838 0.15476 0.15851 0.15884 0.15969 Eigenvalues --- 0.15977 0.15987 0.15991 0.15993 0.15993 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15998 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 0.16004 0.16014 0.16023 0.16044 Eigenvalues --- 0.16081 0.16160 0.17008 0.17778 0.18274 Eigenvalues --- 0.19181 0.19562 0.20330 0.21399 0.22051 Eigenvalues --- 0.22065 0.22114 0.22194 0.23259 0.23446 Eigenvalues --- 0.23456 0.23922 0.24050 0.24259 0.24373 Eigenvalues --- 0.24771 0.24820 0.24858 0.24904 0.24929 Eigenvalues --- 0.24982 0.25095 0.25133 0.25512 0.26132 Eigenvalues --- 0.26298 0.28140 0.28849 0.29072 0.29353 Eigenvalues --- 0.31560 0.32237 0.32643 0.32857 0.32950 Eigenvalues --- 0.33019 0.33091 0.33126 0.33254 0.33317 Eigenvalues --- 0.33400 0.33524 0.33630 0.33670 0.33724 Eigenvalues --- 0.33818 0.33842 0.33915 0.33954 0.33968 Eigenvalues --- 0.33982 0.34003 0.34014 0.34036 0.34054 Eigenvalues --- 0.34074 0.34171 0.34272 0.34340 0.34766 Eigenvalues --- 0.34817 0.34819 0.34823 0.34901 0.34948 Eigenvalues --- 0.34967 0.34977 0.35020 0.35056 0.35079 Eigenvalues --- 0.35137 0.35334 0.35492 0.36220 0.37294 Eigenvalues --- 0.37637 0.39806 0.39851 0.40292 0.40356 Eigenvalues --- 0.40483 0.40855 0.40878 0.41125 0.41277 Eigenvalues --- 0.41584 0.42516 0.42865 0.43410 0.43829 Eigenvalues --- 0.44607 0.45126 0.45201 0.45281 0.45306 Eigenvalues --- 0.45862 0.46174 0.46212 0.46349 0.49690 Eigenvalues --- 0.49974 0.52199 0.54686 0.64009 0.67885 Eigenvalues --- 2.86643 RFO step: Lambda=-1.97790874D-03 EMin= 1.59084185D-03 Quartic linear search produced a step of -0.37152. Iteration 1 RMS(Cart)= 0.09300866 RMS(Int)= 0.00323588 Iteration 2 RMS(Cart)= 0.00621802 RMS(Int)= 0.00005179 Iteration 3 RMS(Cart)= 0.00002062 RMS(Int)= 0.00005080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005080 ITry= 1 IFail=0 DXMaxC= 5.56D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76656 -0.00079 -0.00270 -0.00841 -0.01111 4.75545 R2 4.73345 -0.00044 0.00213 -0.01621 -0.01408 4.71937 R3 3.61410 0.00100 0.00283 0.00264 0.00539 3.61948 R4 3.63892 -0.00019 0.00995 -0.02538 -0.01535 3.62357 R5 4.73718 -0.00065 0.00237 -0.01889 -0.01652 4.72066 R6 4.74573 -0.00085 -0.00247 -0.00893 -0.01140 4.73433 R7 3.62748 0.00252 0.00023 0.01108 0.01125 3.63872 R8 3.65079 -0.00058 0.00866 -0.01694 -0.00822 3.64257 R9 2.62068 0.00185 0.00122 -0.00209 -0.00087 2.61981 R10 2.71313 0.00249 0.00101 -0.00909 -0.00807 2.70506 R11 2.67856 -0.00099 0.00184 -0.00656 -0.00472 2.67384 R12 2.04144 0.00168 0.00056 -0.00116 -0.00060 2.04084 R13 2.65096 -0.00119 0.00023 -0.00113 -0.00091 2.65006 R14 2.05101 -0.00008 0.00006 -0.00129 -0.00123 2.04978 R15 2.58859 -0.00106 0.00006 0.00230 0.00235 2.59094 R16 2.05069 0.00010 0.00026 -0.00109 -0.00083 2.04986 R17 2.67889 -0.00011 -0.00064 0.00044 -0.00019 2.67870 R18 2.67966 -0.00081 -0.00031 -0.00199 -0.00230 2.67736 R19 2.73263 0.00307 -0.00101 0.00420 0.00322 2.73585 R20 2.05075 0.00012 0.00028 -0.00113 -0.00086 2.04990 R21 2.58638 -0.00085 0.00017 0.00272 0.00287 2.58926 R22 2.05095 -0.00010 0.00006 -0.00138 -0.00132 2.04963 R23 2.65391 -0.00160 0.00033 -0.00248 -0.00216 2.65175 R24 2.04754 0.00054 0.00039 -0.00061 -0.00022 2.04732 R25 2.62622 0.00055 -0.00078 0.00195 0.00117 2.62739 R26 2.71557 0.00386 0.00086 -0.00775 -0.00687 2.70869 R27 2.69354 0.00085 0.00149 -0.00313 -0.00164 2.69189 R28 2.90865 0.00108 -0.00166 0.01184 0.01018 2.91883 R29 2.60333 -0.00133 0.00326 -0.02342 -0.02024 2.58309 R30 2.52909 -0.00287 -0.00270 -0.00150 -0.00415 2.52494 R31 2.93029 -0.00127 0.00221 -0.00653 -0.00432 2.92597 R32 2.91318 0.00069 0.00177 0.00051 0.00227 2.91545 R33 2.90827 0.00124 0.00154 -0.00016 0.00137 2.90964 R34 2.05792 -0.00141 0.00076 -0.00531 -0.00455 2.05337 R35 2.05649 0.00095 0.00057 -0.00242 -0.00184 2.05465 R36 2.06674 -0.00006 -0.00011 -0.00040 -0.00050 2.06623 R37 2.06769 0.00003 -0.00019 -0.00007 -0.00027 2.06742 R38 2.06121 0.00001 -0.00023 -0.00075 -0.00098 2.06023 R39 2.06086 0.00132 0.00121 -0.00296 -0.00175 2.05911 R40 2.05844 -0.00074 -0.00052 -0.00136 -0.00188 2.05656 R41 2.06374 0.00010 0.00018 -0.00188 -0.00169 2.06205 R42 2.06611 0.00002 0.00004 -0.00044 -0.00039 2.06572 R43 2.67025 -0.00046 -0.00075 -0.00094 -0.00169 2.66855 R44 2.65573 0.00044 0.00103 -0.00418 -0.00315 2.65258 R45 2.69796 -0.00050 0.00073 -0.00167 -0.00094 2.69702 R46 2.63896 -0.00000 0.00017 -0.00086 -0.00069 2.63827 R47 2.84913 -0.00022 0.00007 0.00343 0.00350 2.85264 R48 2.05192 0.00011 0.00016 -0.00070 -0.00055 2.05138 R49 2.63336 0.00058 -0.00002 0.00015 0.00012 2.63349 R50 2.05176 -0.00004 0.00005 -0.00120 -0.00116 2.05061 R51 2.62579 0.00008 -0.00001 -0.00010 -0.00012 2.62567 R52 2.05266 0.00016 0.00018 -0.00066 -0.00048 2.05218 R53 2.64699 0.00039 0.00053 -0.00185 -0.00132 2.64567 R54 2.84380 0.00131 0.00123 0.00372 0.00495 2.84875 R55 2.06424 0.00025 -0.00034 -0.00005 -0.00039 2.06385 R56 2.06429 0.00005 0.00006 -0.00108 -0.00102 2.06327 R57 2.06856 0.00003 0.00051 -0.00406 -0.00356 2.06500 R58 2.06843 -0.00002 -0.00010 -0.00070 -0.00080 2.06763 R59 2.05314 0.00048 0.00031 -0.00303 -0.00272 2.05042 R60 2.06917 -0.00007 -0.00043 -0.00169 -0.00212 2.06705 R61 2.59304 -0.00169 0.00478 -0.02714 -0.02241 2.57063 R62 2.50422 0.00046 -0.00162 -0.00305 -0.00463 2.49959 R63 2.81467 0.00204 0.00396 -0.00133 0.00263 2.81730 R64 2.70346 -0.00061 -0.00020 -0.00013 -0.00033 2.70313 R65 2.06241 0.00004 -0.00031 -0.00117 -0.00148 2.06093 R66 2.05754 0.00006 0.00026 -0.00339 -0.00313 2.05441 R67 2.07173 0.00001 0.00018 -0.00480 -0.00462 2.06711 R68 2.65530 0.00042 0.00014 -0.00119 -0.00105 2.65425 R69 2.66432 -0.00078 -0.00017 -0.00225 -0.00242 2.66189 R70 2.83830 0.00019 0.00020 0.00421 0.00441 2.84271 R71 2.64442 0.00027 0.00044 -0.00163 -0.00119 2.64323 R72 2.06804 -0.00038 -0.00033 -0.00135 -0.00168 2.06636 R73 2.06317 -0.00002 0.00024 -0.00418 -0.00394 2.05923 R74 2.06419 0.00012 0.00004 -0.00099 -0.00095 2.06324 R75 2.05191 0.00014 0.00015 -0.00070 -0.00054 2.05137 R76 2.62821 0.00038 0.00016 -0.00029 -0.00014 2.62807 R77 2.05174 -0.00001 0.00007 -0.00121 -0.00114 2.05059 R78 2.63136 0.00018 0.00001 -0.00060 -0.00059 2.63077 R79 2.05190 0.00014 0.00016 -0.00063 -0.00047 2.05143 R80 2.64093 0.00012 0.00006 -0.00080 -0.00073 2.64020 R81 2.84564 0.00043 0.00107 0.00183 0.00290 2.84854 R82 2.06788 0.00036 -0.00054 0.00055 0.00001 2.06789 R83 2.06406 0.00005 0.00010 -0.00118 -0.00108 2.06298 R84 2.06793 0.00022 0.00077 -0.00416 -0.00338 2.06455 A1 1.95816 0.00000 -0.00192 0.00121 -0.00044 1.95773 A2 1.90077 0.00155 0.00285 0.00388 0.00680 1.90757 A3 2.10612 -0.00105 -0.00263 0.00092 -0.00168 2.10445 A4 2.24252 -0.00132 0.01036 -0.02521 -0.01469 2.22782 A5 1.94436 0.00117 -0.00827 0.01745 0.00920 1.95356 A6 1.21977 -0.00095 -0.00169 0.00226 0.00047 1.22024 A7 2.02187 -0.00046 -0.00067 -0.00799 -0.00838 2.01349 A8 2.16484 0.00156 0.00613 -0.00197 0.00426 2.16910 A9 1.89167 -0.00066 -0.00767 0.01413 0.00651 1.89818 A10 1.92005 0.00050 0.00525 -0.00761 -0.00224 1.91780 A11 2.11294 -0.00074 -0.00409 0.01023 0.00616 2.11910 A12 1.22768 -0.00022 -0.00121 0.00048 -0.00084 1.22684 A13 2.08830 0.00046 -0.00119 0.00130 0.00015 2.08845 A14 2.04688 -0.00711 0.00671 -0.00735 -0.00067 2.04621 A15 2.14207 0.00666 -0.00587 0.00528 -0.00064 2.14143 A16 2.06544 -0.00102 0.00078 -0.00734 -0.00657 2.05887 A17 2.14295 0.00135 -0.00141 0.00399 0.00261 2.14556 A18 2.07407 -0.00031 0.00069 0.00320 0.00388 2.07795 A19 2.08986 0.00035 -0.00029 0.00051 0.00022 2.09008 A20 2.08015 -0.00089 0.00153 -0.00479 -0.00326 2.07689 A21 2.11259 0.00055 -0.00120 0.00429 0.00309 2.11567 A22 2.11188 -0.00015 -0.00002 0.00117 0.00114 2.11302 A23 2.10329 0.00065 -0.00020 0.00117 0.00098 2.10427 A24 2.06774 -0.00050 0.00021 -0.00240 -0.00221 2.06554 A25 2.05833 -0.00318 0.00212 0.00207 0.00414 2.06247 A26 2.11192 0.00182 -0.00078 -0.00099 -0.00176 2.11016 A27 2.11288 0.00136 -0.00134 -0.00108 -0.00238 2.11049 A28 2.06691 -0.00035 0.00051 -0.00285 -0.00236 2.06455 A29 2.10433 0.00039 0.00002 0.00013 0.00016 2.10449 A30 2.11194 -0.00003 -0.00053 0.00272 0.00218 2.11412 A31 2.11384 0.00031 -0.00141 0.00353 0.00212 2.11595 A32 2.08020 -0.00048 0.00187 -0.00440 -0.00253 2.07768 A33 2.08864 0.00018 -0.00043 0.00090 0.00046 2.08910 A34 2.06570 -0.00055 0.00114 0.00076 0.00189 2.06759 A35 2.14384 0.00204 -0.00245 0.00732 0.00490 2.14874 A36 2.07293 -0.00149 0.00130 -0.00818 -0.00689 2.06604 A37 2.08639 -0.00081 0.00069 -0.00588 -0.00515 2.08124 A38 2.03998 -0.00971 0.00468 -0.00525 -0.00059 2.03939 A39 2.15425 0.01058 -0.00569 0.01081 0.00509 2.15934 A40 2.03705 -0.00341 0.00167 -0.00044 0.00126 2.03831 A41 2.20797 0.00588 -0.00279 -0.00329 -0.00615 2.20181 A42 2.03805 -0.00248 0.00112 0.00379 0.00494 2.04299 A43 2.17632 0.00621 0.00139 -0.00499 -0.00357 2.17275 A44 2.21570 -0.00686 -0.00282 -0.00360 -0.00640 2.20930 A45 1.88623 0.00068 0.00121 0.00921 0.01036 1.89659 A46 1.88876 -0.00027 -0.00409 0.01604 0.01194 1.90069 A47 1.96259 -0.00143 0.00146 -0.00288 -0.00136 1.96123 A48 1.94344 0.00211 0.00501 -0.00532 -0.00030 1.94313 A49 1.87834 -0.00009 -0.00022 -0.01133 -0.01154 1.86680 A50 1.87369 -0.00012 -0.00282 0.00233 -0.00053 1.87317 A51 1.91353 -0.00022 0.00013 0.00139 0.00153 1.91507 A52 1.94576 0.00072 0.00037 0.00161 0.00198 1.94775 A53 1.95577 -0.00071 -0.00035 -0.00036 -0.00072 1.95506 A54 1.88901 -0.00072 -0.00197 -0.00581 -0.00779 1.88122 A55 1.90442 0.00005 0.00112 0.00132 0.00244 1.90685 A56 1.88242 0.00013 0.00090 -0.00024 0.00066 1.88309 A57 1.88395 0.00055 -0.00007 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0.00195 0.02189 0.02385 1.05144 D109 1.23783 -0.00021 -0.01576 0.02699 0.01122 1.24905 D110 -0.89053 -0.00064 -0.01896 0.02950 0.01054 -0.87999 D111 -2.95590 -0.00039 -0.01678 0.02678 0.01000 -2.94590 D112 -2.98092 0.00059 -0.01965 0.04488 0.02523 -2.95569 D113 1.17392 0.00016 -0.02284 0.04739 0.02455 1.19846 D114 -0.89146 0.00040 -0.02066 0.04466 0.02401 -0.86745 D115 -0.94531 0.00030 -0.02139 0.03347 0.01207 -0.93324 D116 -3.07366 -0.00013 -0.02458 0.03597 0.01138 -3.06227 D117 1.14415 0.00012 -0.02240 0.03325 0.01085 1.15500 D118 0.08347 -0.00034 -0.00250 0.00312 0.00063 0.08410 D119 -3.01436 -0.00046 -0.00400 0.00279 -0.00121 -3.01557 D120 3.11311 -0.00002 0.00057 0.00066 0.00124 3.11434 D121 0.01528 -0.00013 -0.00093 0.00032 -0.00060 0.01468 D122 -0.08165 0.00033 0.00054 0.00027 0.00081 -0.08084 D123 3.04553 0.00038 -0.00225 0.00357 0.00132 3.04685 D124 -3.10728 -0.00009 -0.00246 0.00220 -0.00025 -3.10753 D125 0.01990 -0.00004 -0.00526 0.00550 0.00026 0.02016 D126 -1.53011 -0.00015 0.00026 -0.02280 -0.02257 -1.55268 D127 1.56364 0.00048 0.00345 -0.00455 -0.00107 1.56257 D128 1.49958 0.00029 0.00329 -0.02469 -0.02143 1.47815 D129 -1.68985 0.00092 0.00649 -0.00644 0.00007 -1.68978 D130 3.12776 0.00004 -0.00022 -0.00093 -0.00115 3.12661 D131 -0.03168 0.00016 0.00255 -0.00371 -0.00116 -0.03283 D132 -0.05694 0.00014 0.00125 -0.00057 0.00068 -0.05627 D133 3.06681 0.00026 0.00402 -0.00336 0.00066 3.06747 D134 -0.96833 -0.00010 0.02269 -0.04480 -0.02211 -0.99044 D135 -3.07627 0.00009 0.02284 -0.04294 -0.02011 -3.09638 D136 1.11698 -0.00000 0.02177 -0.04116 -0.01939 1.09759 D137 2.21770 -0.00020 0.02117 -0.04507 -0.02390 2.19379 D138 0.10975 -0.00001 0.02132 -0.04321 -0.02190 0.08786 D139 -1.98018 -0.00010 0.02025 -0.04143 -0.02118 -2.00137 D140 3.13960 -0.00004 -0.00146 0.00251 0.00105 3.14065 D141 -0.02008 0.00009 -0.00059 0.00106 0.00048 -0.01960 D142 -0.02001 0.00008 0.00133 -0.00033 0.00100 -0.01901 D143 3.10349 0.00020 0.00220 -0.00178 0.00043 3.10392 D144 -3.11245 -0.00016 -0.00130 0.00263 0.00133 -3.11112 D145 0.02189 -0.00011 -0.00150 0.00257 0.00107 0.02296 D146 0.01103 -0.00003 -0.00042 0.00118 0.00076 0.01179 D147 -3.13782 0.00002 -0.00062 0.00112 0.00050 -3.13732 D148 0.02836 -0.00013 0.00147 -0.00328 -0.00180 0.02655 D149 -3.09928 -0.00019 0.00411 -0.00639 -0.00226 -3.10154 D150 -3.12040 -0.00008 0.00128 -0.00332 -0.00204 -3.12244 D151 0.03515 -0.00014 0.00392 -0.00643 -0.00250 0.03265 D152 2.30043 -0.00008 0.03201 -0.06327 -0.03125 2.26918 D153 0.18123 0.00013 0.03218 -0.06200 -0.02982 0.15140 D154 -1.90055 -0.00032 0.03053 -0.06250 -0.03198 -1.93252 D155 -0.85572 -0.00003 0.02920 -0.05999 -0.03078 -0.88649 D156 -2.97492 0.00018 0.02937 -0.05872 -0.02935 -3.00427 D157 1.22649 -0.00026 0.02772 -0.05921 -0.03150 1.19499 D158 0.00598 -0.00046 -0.01045 0.00472 -0.00576 0.00022 D159 2.30864 0.00068 -0.03051 0.03782 0.00734 2.31598 D160 3.06776 -0.00009 -0.01027 0.02128 0.01114 3.07890 D161 -0.91276 0.00106 -0.03033 0.05438 0.02423 -0.88853 D162 -0.00594 0.00046 0.01033 -0.00473 0.00572 -0.00022 D163 -3.12416 0.00060 -0.00318 0.01610 0.01290 -3.11126 D164 -3.06712 -0.00001 0.01034 -0.02230 -0.01185 -3.07896 D165 0.09785 0.00013 -0.00318 -0.00148 -0.00467 0.09319 D166 2.70271 -0.00051 0.04011 -0.09655 -0.05638 2.64633 D167 0.53943 -0.00037 0.04091 -0.09743 -0.05647 0.48296 D168 -1.51681 -0.00051 0.04298 -0.10281 -0.05976 -1.57657 D169 -0.52996 0.00004 0.04015 -0.07612 -0.03604 -0.56600 D170 -2.69325 0.00017 0.04095 -0.07701 -0.03612 -2.72937 D171 1.53370 0.00004 0.04302 -0.08238 -0.03941 1.49429 D172 1.69221 -0.00058 -0.00108 -0.02761 -0.02871 1.66351 D173 -1.40644 -0.00048 0.00202 -0.03445 -0.03244 -1.43887 D174 -1.48916 -0.00080 0.02192 -0.06360 -0.04168 -1.53084 D175 1.69537 -0.00070 0.02502 -0.07044 -0.04541 1.64997 D176 0.05227 0.00007 -0.00091 0.00027 -0.00064 0.05163 D177 -3.10654 0.00025 0.00347 -0.00127 0.00219 -3.10435 D178 -3.13399 -0.00010 -0.00429 0.00752 0.00324 -3.13075 D179 -0.00961 0.00008 0.00010 0.00597 0.00607 -0.00354 D180 3.11194 -0.00014 -0.00324 0.00254 -0.00071 3.11123 D181 -0.02111 -0.00029 -0.00212 -0.00647 -0.00859 -0.02970 D182 0.01341 -0.00007 -0.00021 -0.00413 -0.00434 0.00906 D183 -3.11964 -0.00022 0.00092 -0.01314 -0.01222 -3.13186 D184 1.28959 0.00040 -0.02267 0.05556 0.03289 1.32248 D185 -0.79512 0.00019 -0.02323 0.05395 0.03071 -0.76441 D186 -2.90673 0.00010 -0.02279 0.05179 0.02901 -2.87772 D187 -1.83442 0.00022 -0.02714 0.05714 0.03000 -1.80442 D188 2.36404 0.00000 -0.02770 0.05554 0.02783 2.39188 D189 0.25244 -0.00009 -0.02726 0.05338 0.02613 0.27856 D190 3.14058 -0.00008 -0.00008 -0.00332 -0.00339 3.13718 D191 0.00189 -0.00004 0.00016 -0.00394 -0.00378 -0.00188 D192 -0.01806 0.00012 0.00427 -0.00486 -0.00057 -0.01864 D193 3.12644 0.00016 0.00451 -0.00548 -0.00095 3.12549 D194 3.13954 -0.00000 -0.00076 0.00324 0.00248 -3.14116 D195 0.00177 -0.00001 -0.00031 0.00012 -0.00018 0.00158 D196 0.00090 0.00004 -0.00051 0.00261 0.00210 0.00300 D197 -3.13688 0.00004 -0.00006 -0.00051 -0.00056 -3.13744 D198 3.13857 0.00006 0.00118 0.00153 0.00271 3.14128 D199 0.00219 0.00001 0.00018 0.00182 0.00200 0.00420 D200 0.00080 0.00006 0.00164 -0.00159 0.00005 0.00084 D201 -3.13558 0.00001 0.00063 -0.00130 -0.00066 -3.13624 D202 -0.00958 0.00003 0.00008 0.00016 0.00023 -0.00935 D203 3.12359 0.00016 -0.00104 0.00903 0.00799 3.13158 D204 3.13717 -0.00002 -0.00091 0.00044 -0.00048 3.13669 D205 -0.01284 0.00011 -0.00203 0.00931 0.00728 -0.00556 D206 -0.93098 -0.00010 0.02635 -0.05328 -0.02693 -0.95790 D207 -3.03551 0.00010 0.02538 -0.04895 -0.02358 -3.05909 D208 1.15144 -0.00011 0.02562 -0.05100 -0.02538 1.12606 D209 2.21931 -0.00025 0.02749 -0.06243 -0.03494 2.18437 D210 0.11478 -0.00005 0.02653 -0.05811 -0.03159 0.08319 D211 -1.98146 -0.00026 0.02677 -0.06016 -0.03339 -2.01485 Item Value Threshold Converged? Maximum Force 0.010577 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.555830 0.001800 NO RMS Displacement 0.094669 0.001200 NO Predicted change in Energy=-1.495512D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:52:40 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.40D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.028991 -0.178937 -1.110040 2 13 0 2.278224 0.023249 0.944123 3 6 0 -1.133408 2.356839 0.090022 4 6 0 -2.230956 3.164459 0.345152 5 1 0 -3.150919 2.687477 0.649259 6 6 0 -2.208992 4.556397 0.176013 7 1 0 -3.092015 5.141123 0.410390 8 6 0 -1.077586 5.147339 -0.324519 9 1 0 -1.031347 6.218604 -0.488572 10 6 0 0.050682 4.363623 -0.673980 11 6 0 1.166917 5.018109 -1.251022 12 1 0 1.113934 6.091513 -1.398315 13 6 0 2.284995 4.309033 -1.603856 14 1 0 3.151539 4.801470 -2.031650 15 6 0 2.316950 2.926022 -1.368580 16 1 0 3.233718 2.387784 -1.577336 17 6 0 1.244709 2.221780 -0.832455 18 6 0 0.056464 2.931758 -0.460191 19 6 0 -2.174754 0.435144 1.162491 20 6 0 -2.179871 0.785389 2.666825 21 6 0 -2.116981 -0.526143 3.487396 22 1 0 -1.256675 -1.129774 3.211367 23 1 0 -3.021428 -1.119486 3.377460 24 1 0 -2.013302 -0.255805 4.541767 25 6 0 -3.466381 1.522132 3.093796 26 1 0 -3.412469 1.690936 4.173381 27 1 0 -4.357494 0.926126 2.895574 28 1 0 -3.569557 2.495137 2.614302 29 6 0 -0.948090 1.625782 3.050475 30 1 0 -0.999763 2.642457 2.665680 31 1 0 -0.022945 1.171670 2.691891 32 1 0 -0.890239 1.676332 4.140905 33 6 0 -3.953345 -1.335870 1.069644 34 6 0 -5.276459 -0.846660 1.005007 35 6 0 -6.308767 -1.664359 1.468507 36 1 0 -7.327579 -1.291062 1.435765 37 6 0 -6.049881 -2.947345 1.947039 38 1 0 -6.863660 -3.569820 2.304535 39 6 0 -4.747761 -3.432139 1.942734 40 1 0 -4.540537 -4.440944 2.287261 41 6 0 -3.680424 -2.646638 1.491230 42 6 0 -5.591504 0.501316 0.402969 43 1 0 -5.048035 1.317962 0.883081 44 1 0 -6.658808 0.714911 0.488664 45 1 0 -5.327126 0.534324 -0.656806 46 6 0 -2.291341 -3.231194 1.455470 47 1 0 -2.032620 -3.687552 2.415649 48 1 0 -1.533983 -2.491001 1.219194 49 1 0 -2.225070 -4.010036 0.690299 50 6 0 2.312031 0.146012 -1.382500 51 53 0 -3.119716 1.231581 -2.885821 52 53 0 -1.021534 -2.262542 -2.048414 53 53 0 1.352944 -1.943465 2.175477 54 53 0 3.321917 1.792972 2.377755 55 7 0 -1.305467 0.961341 0.248209 56 7 0 -2.914113 -0.500755 0.560242 57 7 0 1.443866 0.832062 -0.591236 58 7 0 3.135540 -0.600653 -0.665616 59 6 0 2.283447 0.165882 -2.872946 60 1 0 3.278500 -0.003469 -3.285973 61 1 0 1.862910 1.096036 -3.246916 62 1 0 1.634318 -0.654976 -3.191331 63 6 0 4.189978 -1.416590 -1.183838 64 6 0 3.949448 -2.742252 -1.580801 65 6 0 2.567417 -3.334875 -1.539553 66 6 0 5.031361 -3.502563 -2.036721 67 1 0 4.853970 -4.529274 -2.341330 68 6 0 6.313100 -2.966653 -2.100274 69 1 0 7.140245 -3.571621 -2.457126 70 6 0 6.530982 -1.650425 -1.702618 71 1 0 7.528835 -1.225478 -1.749204 72 6 0 5.481357 -0.856229 -1.234091 73 6 0 5.740619 0.562648 -0.796161 74 1 0 5.101956 1.280526 -1.319811 75 1 0 6.779651 0.837606 -0.987415 76 1 0 5.547831 0.701352 0.270223 77 1 0 1.953587 -2.968609 -2.367047 78 1 0 2.038852 -3.083178 -0.620473 79 1 0 2.611807 -4.422639 -1.622451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0549110 0.0359440 0.0340776 Leave Link 202 at Sun Oct 29 05:52:41 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.0384980589 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2627517956 Hartrees. Nuclear repulsion after empirical dispersion term = 5526.7757462634 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:52:41 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28939 LenP2D= 84841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 782 782 787 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:52:44 2023, MaxMem= 1073741824 cpu: 24.3 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:52:44 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999946 -0.009713 -0.003123 -0.001896 Ang= -1.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97922183726 Leave Link 401 at Sun Oct 29 05:52:52 2023, MaxMem= 1073741824 cpu: 66.6 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25166185053 DIIS: error= 5.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25166185053 IErMin= 1 ErrMin= 5.04D-03 ErrMax= 5.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-02 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.531 Goal= None Shift= 0.000 GapD= 0.531 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.00D-04 MaxDP=1.94D-02 OVMax= 2.97D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.00D-04 CP: 1.00D+00 E= -2029.27938510346 Delta-E= -0.027723252931 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27938510346 IErMin= 2 ErrMin= 5.50D-04 ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.51D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03 Coeff-Com: -0.690D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.686D-01 0.107D+01 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=2.78D-03 DE=-2.77D-02 OVMax= 5.00D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.37D-05 CP: 1.00D+00 1.06D+00 E= -2029.27948930637 Delta-E= -0.000104202913 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.27948930637 IErMin= 3 ErrMin= 3.65D-04 ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 Coeff-Com: -0.469D-01 0.644D+00 0.403D+00 Coeff-En: 0.000D+00 0.330D+00 0.670D+00 Coeff: -0.161D-01 0.438D+00 0.578D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=3.38D-03 DE=-1.04D-04 OVMax= 5.95D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 1.07D+00 2.37D-01 E= -2029.27956951420 Delta-E= -0.000080207828 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27956951420 IErMin= 4 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: -0.167D-01 0.202D+00 0.425D+00 0.390D+00 Coeff-En: 0.000D+00 0.000D+00 0.423D+00 0.577D+00 Coeff: -0.166D-01 0.202D+00 0.425D+00 0.390D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=1.75D-03 DE=-8.02D-05 OVMax= 2.70D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.40D-06 CP: 1.00D+00 1.07D+00 5.55D-01 5.39D-01 E= -2029.27972312120 Delta-E= -0.000153607001 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27972312120 IErMin= 5 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 1.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.355D-01 0.224D+00 0.262D+00 0.482D+00 Coeff: -0.382D-02 0.355D-01 0.224D+00 0.262D+00 0.482D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=2.88D-04 DE=-1.54D-04 OVMax= 6.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.27983115960 Delta-E= -0.000108038400 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27983115960 IErMin= 1 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=2.88D-04 DE=-1.08D-04 OVMax= 9.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2029.27985624570 Delta-E= -0.000025086095 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27985624570 IErMin= 2 ErrMin= 4.92D-05 ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00 0.887D+00 Coeff: 0.113D+00 0.887D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=6.18D-04 DE=-2.51D-05 OVMax= 2.09D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.16D-06 CP: 1.00D+00 1.01D+00 E= -2029.27984464614 Delta-E= 0.000011599559 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27985624570 IErMin= 2 ErrMin= 4.92D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 2.89D-06 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: -0.418D-02 0.691D+00 0.314D+00 Coeff-En: 0.000D+00 0.759D+00 0.241D+00 Coeff: -0.204D-02 0.726D+00 0.276D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=3.65D-04 DE= 1.16D-05 OVMax= 1.25D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 1.01D+00 4.19D-01 E= -2029.27985900068 Delta-E= -0.000014354543 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27985900068 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.434D+00 0.142D+00 0.428D+00 Coeff: -0.385D-02 0.434D+00 0.142D+00 0.428D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=5.74D-05 DE=-1.44D-05 OVMax= 2.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.01D+00 3.25D-01 6.53D-01 E= -2029.27985930010 Delta-E= -0.000000299422 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27985930010 IErMin= 5 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.205D+00 0.621D-01 0.241D+00 0.493D+00 Coeff: -0.192D-02 0.205D+00 0.621D-01 0.241D+00 0.493D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=7.96D-06 DE=-2.99D-07 OVMax= 1.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 1.00D+00 1.01D+00 3.26D-01 6.69D-01 7.89D-01 E= -2029.27985930216 Delta-E= -0.000000002055 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27985930216 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-03 0.691D-01 0.195D-01 0.907D-01 0.297D+00 0.524D+00 Coeff: -0.672D-03 0.691D-01 0.195D-01 0.907D-01 0.297D+00 0.524D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=1.84D-06 DE=-2.05D-09 OVMax= 5.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.01D+00 3.25D-01 6.69D-01 8.20D-01 CP: 7.95D-01 E= -2029.27985930241 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27985930241 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-04 0.818D-02 0.169D-02 0.153D-01 0.958D-01 0.300D+00 Coeff-Com: 0.579D+00 Coeff: -0.920D-04 0.818D-02 0.169D-02 0.153D-01 0.958D-01 0.300D+00 Coeff: 0.579D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=7.12D-07 DE=-2.56D-10 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.10D-09 CP: 1.00D+00 1.01D+00 3.25D-01 6.70D-01 8.29D-01 CP: 8.19D-01 7.13D-01 E= -2029.27985930243 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27985930243 IErMin= 8 ErrMin= 4.83D-08 ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.275D-02-0.114D-02-0.858D-03 0.228D-01 0.116D+00 Coeff-Com: 0.336D+00 0.530D+00 Coeff: 0.195D-04-0.275D-02-0.114D-02-0.858D-03 0.228D-01 0.116D+00 Coeff: 0.336D+00 0.530D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=1.88D-07 DE=-1.82D-11 OVMax= 6.43D-07 SCF Done: E(RB3LYP) = -2029.27985930 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0224 KE= 1.984767073794D+03 PE=-1.576974715310D+04 EE= 6.228924473740D+03 Leave Link 502 at Sun Oct 29 05:56:39 2023, MaxMem= 1073741824 cpu: 1807.0 elap: 226.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28939 LenP2D= 84841. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 05:56:41 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 05:56:41 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 05:58:08 2023, MaxMem= 1073741824 cpu: 693.8 elap: 86.9 (Enter /opt/g16/l716.exe) Dipole =-1.59953871D-03 5.78590300D-01 7.87747783D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001355071 0.001761984 0.002334703 2 13 -0.000632704 0.000831144 -0.000142279 3 6 0.000435022 0.000890169 -0.001248590 4 6 0.001206989 0.000255460 -0.000522461 5 1 0.001275077 -0.000223576 0.000443976 6 6 -0.001137375 0.000455096 0.000118116 7 1 0.000185309 0.000252800 -0.000012391 8 6 0.000629518 -0.000408644 -0.000087187 9 1 0.000017448 0.000450605 0.000081494 10 6 0.000006512 -0.000767231 -0.000001257 11 6 -0.000152678 -0.000017218 -0.000132904 12 1 -0.000138918 0.000477907 0.000140157 13 6 0.000996639 -0.000261766 -0.000265121 14 1 -0.000226258 0.000191283 0.000064046 15 6 -0.001077234 -0.000865480 -0.000008306 16 1 -0.000538769 0.000064595 -0.000100823 17 6 -0.001667630 0.000916654 0.001174804 18 6 -0.000274601 0.001089873 -0.000075959 19 6 0.001609170 -0.000094192 -0.005165026 20 6 0.000173022 -0.001801300 0.000734450 21 6 0.000768607 0.001063822 -0.000228263 22 1 -0.001290331 -0.001080398 0.000239086 23 1 0.000413000 -0.000587205 -0.000360902 24 1 0.000018935 -0.000242594 -0.000106874 25 6 0.000039023 -0.000014927 -0.001042807 26 1 0.000401163 0.000080211 -0.000193854 27 1 0.000347826 -0.000588339 -0.000063598 28 1 0.000047867 0.000667794 0.000085319 29 6 0.000577588 0.000597249 0.001153310 30 1 -0.000347315 0.001027533 0.000432135 31 1 0.000276849 -0.000345032 -0.000416879 32 1 -0.000212588 0.000477893 0.000137447 33 6 0.000133383 0.000765072 0.000997299 34 6 -0.000840365 0.001369781 -0.000256018 35 6 0.000445189 0.000024731 0.000054635 36 1 0.000372345 0.000041843 -0.000012004 37 6 -0.000190170 0.000311729 -0.000013916 38 1 0.000234862 -0.000227681 -0.000072220 39 6 -0.000218599 -0.000726393 -0.000037651 40 1 0.000081694 -0.000393719 -0.000166430 41 6 -0.001272286 -0.001122567 0.000485595 42 6 0.000197889 -0.000700598 -0.000749810 43 1 -0.000013771 0.000053260 -0.000273165 44 1 0.000382583 0.000235223 -0.000058662 45 1 -0.000453819 -0.000298146 0.001138334 46 6 0.001628394 -0.000503283 -0.000699683 47 1 -0.000040229 0.000062347 -0.000380548 48 1 -0.000720506 0.000570866 -0.000331511 49 1 0.000220698 -0.000562354 0.000219853 50 6 -0.001205802 0.000991882 0.006167099 51 53 0.000717571 -0.000165274 0.000017620 52 53 -0.002238370 -0.000841017 0.000288877 53 53 0.000425855 -0.001156641 -0.000827676 54 53 -0.000925836 -0.000038512 -0.000366806 55 7 -0.004464736 -0.001519657 0.002211918 56 7 0.002035263 0.000514653 0.000213608 57 7 0.003831532 0.001838882 -0.004037911 58 7 -0.003086823 -0.001615046 -0.003445489 59 6 -0.000650293 0.000102410 0.001261167 60 1 -0.000458324 0.000213850 0.000357801 61 1 0.000383324 0.000647848 0.000568244 62 1 0.000553719 -0.001269495 0.000877799 63 6 0.001490521 -0.000441332 -0.000366309 64 6 0.001334883 0.000088739 -0.000577079 65 6 -0.001007560 -0.000195041 0.000581713 66 6 0.000096736 -0.000585764 0.000292094 67 1 -0.000103958 -0.000377235 0.000191593 68 6 0.000213660 0.000131818 0.000100485 69 1 -0.000278292 -0.000247854 0.000016684 70 6 -0.000558142 0.000263393 0.000036801 71 1 -0.000357681 0.000075435 0.000005627 72 6 0.000299123 0.000792026 0.000021250 73 6 -0.000011291 -0.000442329 0.000420547 74 1 -0.000023539 -0.000004800 0.000661011 75 1 -0.000331424 0.000277631 0.000069487 76 1 0.000609900 -0.000110250 -0.001329315 77 1 0.000187189 0.000176065 0.000670555 78 1 0.000442015 0.000217426 -0.000937077 79 1 0.000049254 -0.000476096 0.000048025 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167099 RMS 0.001029444 Leave Link 716 at Sun Oct 29 05:58:08 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005526507 RMS 0.000849069 Search for a local minimum. Step number 15 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84907D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -5.36D-04 DEPred=-1.50D-03 R= 3.59D-01 Trust test= 3.59D-01 RLast= 4.35D-01 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00270 0.00303 0.00369 0.00876 Eigenvalues --- 0.00893 0.00929 0.00941 0.01067 0.01251 Eigenvalues --- 0.01290 0.01368 0.01433 0.01497 0.01514 Eigenvalues --- 0.01520 0.01535 0.01564 0.01600 0.01605 Eigenvalues --- 0.01655 0.01656 0.01736 0.01747 0.01790 Eigenvalues --- 0.01816 0.01851 0.01923 0.01936 0.02007 Eigenvalues --- 0.02017 0.02023 0.02040 0.02061 0.02086 Eigenvalues --- 0.02094 0.02094 0.02104 0.02106 0.02123 Eigenvalues --- 0.02125 0.02144 0.02148 0.02153 0.02166 Eigenvalues --- 0.02199 0.02269 0.02284 0.02397 0.03387 Eigenvalues --- 0.03834 0.04568 0.05143 0.05228 0.05296 Eigenvalues --- 0.05393 0.05439 0.05746 0.05794 0.05834 Eigenvalues --- 0.05877 0.06037 0.06193 0.07092 0.07104 Eigenvalues --- 0.07142 0.07176 0.07178 0.07258 0.07310 Eigenvalues --- 0.07333 0.07365 0.07393 0.07948 0.08058 Eigenvalues --- 0.08529 0.08713 0.08888 0.09073 0.10053 Eigenvalues --- 0.10849 0.13131 0.13873 0.14238 0.14669 Eigenvalues --- 0.14800 0.15461 0.15866 0.15940 0.15967 Eigenvalues --- 0.15976 0.15987 0.15989 0.15992 0.15993 Eigenvalues --- 0.15995 0.15997 0.15997 0.15997 0.15998 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 --- 0.16004 0.16008 0.16017 0.16025 0.16061 Eigenvalues --- 0.16074 0.16183 0.16968 0.17779 0.18582 Eigenvalues --- 0.19193 0.19575 0.20369 0.21330 0.22049 Eigenvalues --- 0.22071 0.22114 0.22206 0.23245 0.23375 Eigenvalues --- 0.23449 0.23665 0.24119 0.24181 0.24379 Eigenvalues --- 0.24743 0.24805 0.24859 0.24904 0.24970 Eigenvalues --- 0.25018 0.25095 0.25125 0.25162 0.26140 Eigenvalues --- 0.26596 0.28546 0.28871 0.29263 0.30153 Eigenvalues --- 0.31747 0.32391 0.32677 0.32860 0.32974 Eigenvalues --- 0.33012 0.33108 0.33178 0.33254 0.33296 Eigenvalues --- 0.33438 0.33500 0.33669 0.33696 0.33721 Eigenvalues --- 0.33814 0.33842 0.33932 0.33954 0.33980 Eigenvalues --- 0.33985 0.34003 0.34017 0.34041 0.34059 Eigenvalues --- 0.34154 0.34222 0.34335 0.34430 0.34778 Eigenvalues --- 0.34817 0.34819 0.34823 0.34906 0.34949 Eigenvalues --- 0.34967 0.34977 0.35029 0.35062 0.35069 Eigenvalues --- 0.35140 0.35336 0.35742 0.36966 0.37631 Eigenvalues --- 0.38016 0.39746 0.39812 0.40290 0.40389 Eigenvalues --- 0.40480 0.40841 0.41096 0.41164 0.41253 Eigenvalues --- 0.41522 0.42523 0.42866 0.43415 0.43795 Eigenvalues --- 0.45029 0.45189 0.45233 0.45278 0.45317 Eigenvalues --- 0.45892 0.46167 0.46211 0.46357 0.49707 Eigenvalues --- 0.49972 0.52433 0.54678 0.59686 0.67231 Eigenvalues --- 2.81692 RFO step: Lambda=-8.50231442D-04 EMin= 1.98891935D-03 Quartic linear search produced a step of -0.37024. Iteration 1 RMS(Cart)= 0.04630626 RMS(Int)= 0.00057778 Iteration 2 RMS(Cart)= 0.00111936 RMS(Int)= 0.00001626 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001625 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75545 0.00020 0.00411 -0.00274 0.00137 4.75682 R2 4.71937 0.00177 0.00521 0.00825 0.01346 4.73283 R3 3.61948 0.00075 -0.00200 0.00584 0.00387 3.62335 R4 3.62357 0.00211 0.00568 0.00497 0.01065 3.63422 R5 4.72066 0.00146 0.00612 0.00873 0.01485 4.73551 R6 4.73433 0.00055 0.00422 -0.00147 0.00275 4.73708 R7 3.63872 0.00179 -0.00416 0.00867 0.00452 3.64324 R8 3.64257 0.00012 0.00304 -0.00041 0.00261 3.64518 R9 2.61981 0.00175 0.00032 0.00303 0.00335 2.62317 R10 2.70506 0.00222 0.00299 0.00208 0.00506 2.71012 R11 2.67384 0.00218 0.00175 0.00273 0.00447 2.67831 R12 2.04084 0.00111 0.00022 0.00243 0.00266 2.04350 R13 2.65006 0.00101 0.00034 0.00165 0.00200 2.65205 R14 2.04978 0.00029 0.00045 0.00036 0.00081 2.05059 R15 2.59094 0.00019 -0.00087 0.00008 -0.00078 2.59016 R16 2.04986 0.00046 0.00031 0.00077 0.00108 2.05094 R17 2.67870 0.00045 0.00007 0.00055 0.00062 2.67932 R18 2.67736 0.00053 0.00085 0.00020 0.00105 2.67841 R19 2.73585 -0.00110 -0.00119 -0.00115 -0.00235 2.73350 R20 2.04990 0.00048 0.00032 0.00082 0.00114 2.05103 R21 2.58926 0.00063 -0.00106 0.00082 -0.00024 2.58901 R22 2.04963 0.00030 0.00049 0.00036 0.00084 2.05048 R23 2.65175 0.00048 0.00080 0.00042 0.00123 2.65298 R24 2.04732 0.00042 0.00008 0.00117 0.00125 2.04857 R25 2.62739 0.00008 -0.00043 0.00030 -0.00013 2.62726 R26 2.70869 0.00168 0.00254 0.00228 0.00482 2.71351 R27 2.69189 0.00023 0.00061 0.00113 0.00173 2.69363 R28 2.91883 -0.00042 -0.00377 0.00063 -0.00314 2.91569 R29 2.58309 0.00477 0.00749 0.00655 0.01404 2.59714 R30 2.52494 0.00154 0.00154 -0.00053 0.00099 2.52593 R31 2.92597 0.00096 0.00160 -0.00177 -0.00017 2.92580 R32 2.91545 0.00109 -0.00084 0.00348 0.00264 2.91809 R33 2.90964 0.00030 -0.00051 0.00185 0.00134 2.91098 R34 2.05337 0.00168 0.00169 0.00204 0.00373 2.05709 R35 2.05465 0.00060 0.00068 0.00159 0.00227 2.05692 R36 2.06623 0.00006 0.00019 0.00014 0.00033 2.06656 R37 2.06742 0.00020 0.00010 0.00044 0.00054 2.06796 R38 2.06023 0.00058 0.00036 0.00108 0.00144 2.06168 R39 2.05911 0.00065 0.00065 0.00173 0.00238 2.06148 R40 2.05656 0.00110 0.00069 0.00107 0.00176 2.05832 R41 2.06205 -0.00023 0.00063 0.00069 0.00132 2.06337 R42 2.06572 -0.00014 0.00014 -0.00014 0.00000 2.06572 R43 2.66855 0.00007 0.00063 -0.00013 0.00049 2.66905 R44 2.65258 0.00257 0.00117 0.00415 0.00532 2.65790 R45 2.69702 0.00067 0.00035 0.00059 0.00094 2.69796 R46 2.63827 0.00050 0.00025 0.00043 0.00069 2.63896 R47 2.85264 -0.00060 -0.00130 -0.00165 -0.00294 2.84969 R48 2.05138 0.00036 0.00020 0.00061 0.00081 2.05218 R49 2.63349 0.00019 -0.00005 0.00044 0.00039 2.63388 R50 2.05061 0.00033 0.00043 0.00048 0.00091 2.05152 R51 2.62567 0.00033 0.00004 0.00028 0.00032 2.62599 R52 2.05218 0.00040 0.00018 0.00070 0.00088 2.05307 R53 2.64567 0.00067 0.00049 0.00111 0.00160 2.64727 R54 2.84875 -0.00083 -0.00183 0.00007 -0.00176 2.84699 R55 2.06385 0.00018 0.00014 0.00069 0.00084 2.06469 R56 2.06327 0.00042 0.00038 0.00076 0.00114 2.06441 R57 2.06500 0.00119 0.00132 0.00190 0.00322 2.06822 R58 2.06763 0.00031 0.00030 0.00044 0.00074 2.06836 R59 2.05042 0.00086 0.00101 0.00141 0.00241 2.05283 R60 2.06705 0.00052 0.00079 0.00091 0.00170 2.06874 R61 2.57063 0.00553 0.00830 0.00797 0.01628 2.58691 R62 2.49959 0.00385 0.00171 0.00455 0.00626 2.50584 R63 2.81730 0.00304 -0.00097 0.00488 0.00391 2.82121 R64 2.70313 -0.00113 0.00012 -0.00168 -0.00156 2.70157 R65 2.06093 0.00052 0.00055 0.00103 0.00158 2.06251 R66 2.05441 0.00089 0.00116 0.00164 0.00280 2.05721 R67 2.06711 0.00157 0.00171 0.00273 0.00444 2.07155 R68 2.65425 0.00076 0.00039 0.00203 0.00242 2.65667 R69 2.66189 0.00001 0.00090 -0.00087 0.00003 2.66192 R70 2.84271 -0.00017 -0.00163 -0.00107 -0.00270 2.84001 R71 2.64323 0.00081 0.00044 0.00126 0.00170 2.64494 R72 2.06636 0.00068 0.00062 0.00031 0.00093 2.06730 R73 2.05923 0.00105 0.00146 0.00137 0.00283 2.06206 R74 2.06324 0.00048 0.00035 0.00094 0.00129 2.06453 R75 2.05137 0.00040 0.00020 0.00068 0.00088 2.05225 R76 2.62807 0.00069 0.00005 0.00090 0.00095 2.62902 R77 2.05059 0.00036 0.00042 0.00056 0.00098 2.05157 R78 2.63077 0.00068 0.00022 0.00067 0.00089 2.63165 R79 2.05143 0.00036 0.00017 0.00062 0.00080 2.05223 R80 2.64020 0.00055 0.00027 0.00052 0.00079 2.64099 R81 2.84854 -0.00023 -0.00108 -0.00022 -0.00130 2.84725 R82 2.06789 0.00030 -0.00000 0.00111 0.00111 2.06900 R83 2.06298 0.00040 0.00040 0.00071 0.00111 2.06409 R84 2.06455 0.00142 0.00125 0.00265 0.00391 2.06846 A1 1.95773 0.00088 0.00016 0.00237 0.00255 1.96027 A2 1.90757 0.00043 -0.00252 0.01411 0.01166 1.91924 A3 2.10445 -0.00059 0.00062 -0.00708 -0.00645 2.09799 A4 2.22782 -0.00204 0.00544 -0.01659 -0.01117 2.21665 A5 1.95356 0.00026 -0.00341 0.00397 0.00054 1.95410 A6 1.22024 0.00069 -0.00018 -0.00051 -0.00070 1.21953 A7 2.01349 -0.00004 0.00310 -0.00582 -0.00283 2.01066 A8 2.16910 -0.00017 -0.00158 0.00489 0.00331 2.17241 A9 1.89818 -0.00075 -0.00241 -0.00248 -0.00490 1.89328 A10 1.91780 0.00056 0.00083 0.00874 0.00953 1.92734 A11 2.11910 -0.00042 -0.00228 -0.00354 -0.00586 2.11324 A12 1.22684 0.00106 0.00031 -0.00021 0.00011 1.22695 A13 2.08845 -0.00001 -0.00006 0.00045 0.00038 2.08882 A14 2.04621 0.00291 0.00025 0.00614 0.00641 2.05262 A15 2.14143 -0.00291 0.00024 -0.00696 -0.00671 2.13472 A16 2.05887 0.00104 0.00243 0.00225 0.00469 2.06355 A17 2.14556 -0.00135 -0.00097 -0.00260 -0.00358 2.14197 A18 2.07795 0.00031 -0.00144 0.00022 -0.00121 2.07674 A19 2.09008 -0.00023 -0.00008 -0.00050 -0.00058 2.08949 A20 2.07689 0.00072 0.00121 0.00113 0.00233 2.07922 A21 2.11567 -0.00049 -0.00114 -0.00059 -0.00174 2.11394 A22 2.11302 -0.00023 -0.00042 0.00021 -0.00021 2.11281 A23 2.10427 0.00039 -0.00036 0.00050 0.00013 2.10440 A24 2.06554 -0.00017 0.00082 -0.00082 -0.00001 2.06553 A25 2.06247 0.00063 -0.00153 0.00080 -0.00072 2.06175 A26 2.11016 -0.00020 0.00065 -0.00010 0.00055 2.11071 A27 2.11049 -0.00043 0.00088 -0.00071 0.00016 2.11065 A28 2.06455 0.00009 0.00087 0.00016 0.00104 2.06559 A29 2.10449 0.00020 -0.00006 0.00001 -0.00006 2.10444 A30 2.11412 -0.00029 -0.00081 -0.00018 -0.00098 2.11314 A31 2.11595 -0.00045 -0.00078 -0.00082 -0.00160 2.11435 A32 2.07768 0.00081 0.00094 0.00181 0.00274 2.08042 A33 2.08910 -0.00035 -0.00017 -0.00092 -0.00109 2.08802 A34 2.06759 0.00050 -0.00070 0.00126 0.00057 2.06816 A35 2.14874 -0.00153 -0.00182 -0.00243 -0.00426 2.14449 A36 2.06604 0.00103 0.00255 0.00106 0.00361 2.06965 A37 2.08124 0.00085 0.00190 0.00082 0.00270 2.08395 A38 2.03939 0.00201 0.00022 -0.00128 -0.00105 2.03834 A39 2.15934 -0.00282 -0.00188 0.00026 -0.00161 2.15773 A40 2.03831 0.00042 -0.00047 0.00017 -0.00031 2.03800 A41 2.20181 -0.00054 0.00228 -0.00083 0.00147 2.20329 A42 2.04299 0.00012 -0.00183 0.00061 -0.00124 2.04176 A43 2.17275 -0.00038 0.00132 0.00206 0.00341 2.17616 A44 2.20930 0.00134 0.00237 -0.00195 0.00044 2.20974 A45 1.89659 -0.00098 -0.00384 -0.00017 -0.00405 1.89255 A46 1.90069 0.00049 -0.00442 0.00410 -0.00032 1.90037 A47 1.96123 0.00083 0.00050 -0.00135 -0.00087 1.96036 A48 1.94313 -0.00146 0.00011 -0.00254 -0.00242 1.94072 A49 1.86680 -0.00081 0.00427 -0.00463 -0.00036 1.86644 A50 1.87317 0.00099 0.00020 0.00390 0.00411 1.87727 A51 1.91507 0.00001 -0.00057 0.00074 0.00018 1.91524 A52 1.94775 0.00020 -0.00073 0.00191 0.00118 1.94892 A53 1.95506 0.00061 0.00026 0.00122 0.00148 1.95654 A54 1.88122 0.00018 0.00288 -0.00130 0.00159 1.88281 A55 1.90685 -0.00035 -0.00090 0.00027 -0.00064 1.90622 A56 1.88309 -0.00024 -0.00025 -0.00096 -0.00120 1.88188 A57 1.88736 -0.00044 -0.00126 -0.00135 -0.00262 1.88475 A58 1.88146 0.00053 0.00280 0.00132 0.00413 1.88558 A59 1.95003 -0.00038 0.00209 -0.00307 -0.00098 1.94905 A60 1.96449 0.00015 -0.00299 0.00316 0.00016 1.96465 A61 1.87973 -0.00024 -0.00066 -0.00076 -0.00141 1.87833 A62 1.87667 -0.00027 -0.00067 -0.00080 -0.00147 1.87520 A63 1.90791 0.00019 -0.00054 0.00008 -0.00047 1.90744 A64 1.96471 0.00041 0.00163 0.00261 0.00424 1.96895 A65 1.94899 -0.00048 0.00022 -0.00220 -0.00197 1.94702 A66 1.89244 0.00061 0.00052 0.00144 0.00196 1.89440 A67 1.88898 0.00003 -0.00123 0.00062 -0.00061 1.88837 A68 1.88811 -0.00040 -0.00073 -0.00152 -0.00225 1.88586 A69 1.87778 -0.00020 -0.00053 -0.00113 -0.00166 1.87612 A70 2.11697 -0.00048 -0.00116 0.00057 -0.00060 2.11637 A71 2.05240 -0.00259 -0.00064 -0.00558 -0.00623 2.04617 A72 2.10834 0.00309 0.00176 0.00605 0.00780 2.11614 A73 2.06542 0.00048 0.00083 0.00040 0.00123 2.06665 A74 2.12134 -0.00026 -0.00050 -0.00045 -0.00094 2.12040 A75 2.09566 -0.00023 -0.00036 -0.00000 -0.00037 2.09530 A76 2.07435 0.00014 0.00084 0.00019 0.00104 2.07539 A77 2.11280 -0.00008 -0.00042 -0.00024 -0.00067 2.11213 A78 2.09590 -0.00005 -0.00042 0.00008 -0.00034 2.09555 A79 2.09662 -0.00013 -0.00036 -0.00018 -0.00054 2.09608 A80 2.08777 0.00033 0.00059 0.00080 0.00139 2.08916 A81 2.09864 -0.00020 -0.00023 -0.00061 -0.00083 2.09781 A82 2.09666 -0.00019 -0.00047 -0.00057 -0.00105 2.09562 A83 2.11729 0.00005 -0.00045 0.00042 -0.00003 2.11726 A84 2.06921 0.00014 0.00092 0.00016 0.00108 2.07029 A85 2.06298 -0.00028 0.00061 -0.00144 -0.00083 2.06215 A86 2.13428 0.00211 0.00066 0.00632 0.00698 2.14126 A87 2.08584 -0.00183 -0.00127 -0.00483 -0.00610 2.07974 A88 1.96984 -0.00014 -0.00005 -0.00163 -0.00169 1.96815 A89 1.92559 0.00030 0.00247 0.00024 0.00271 1.92831 A90 1.94257 -0.00056 -0.00085 -0.00155 -0.00241 1.94016 A91 1.88142 -0.00009 -0.00076 0.00026 -0.00050 1.88092 A92 1.85809 0.00035 -0.00029 0.00185 0.00156 1.85965 A93 1.88253 0.00016 -0.00065 0.00103 0.00038 1.88292 A94 1.93778 -0.00029 0.00155 -0.00281 -0.00126 1.93652 A95 1.96472 0.00031 0.00061 0.00318 0.00378 1.96850 A96 1.92679 -0.00017 -0.00078 0.00041 -0.00037 1.92642 A97 1.88660 -0.00023 -0.00079 -0.00187 -0.00265 1.88395 A98 1.87819 0.00010 -0.00018 -0.00078 -0.00096 1.87723 A99 1.86619 0.00030 -0.00052 0.00184 0.00131 1.86750 A100 1.94633 -0.00245 -0.00556 -0.00438 -0.00991 1.93643 A101 2.16827 0.00183 0.00025 0.00393 0.00419 2.17246 A102 2.16674 0.00059 0.00487 0.00094 0.00583 2.17257 A103 2.15773 0.00115 -0.00434 -0.00545 -0.00979 2.14795 A104 1.57571 -0.00004 0.00267 -0.00099 0.00163 1.57734 A105 2.13149 -0.00044 0.00067 -0.00295 -0.00233 2.12916 A106 1.59043 0.00033 0.00136 0.00132 0.00265 1.59308 A107 2.41167 -0.00024 0.00051 -0.00319 -0.00264 2.40904 A108 2.28090 -0.00008 -0.00202 0.00193 -0.00006 2.28085 A109 2.22106 -0.00012 -0.00624 -0.00258 -0.00884 2.21223 A110 1.54622 0.00013 0.00309 0.00004 0.00310 1.54932 A111 2.07459 0.00057 0.00131 -0.00784 -0.00659 2.06800 A112 1.56379 0.00125 0.00215 0.00455 0.00667 1.57046 A113 2.52358 -0.00103 -0.00379 -0.00829 -0.01207 2.51151 A114 2.19516 -0.00021 0.00174 0.00384 0.00560 2.20075 A115 1.93805 0.00012 0.00092 0.00022 0.00114 1.93918 A116 1.94198 0.00031 0.00072 0.00064 0.00136 1.94334 A117 1.86749 0.00042 0.00119 0.00188 0.00307 1.87056 A118 1.93427 -0.00033 -0.00094 -0.00177 -0.00271 1.93155 A119 1.89092 -0.00030 0.00002 -0.00099 -0.00097 1.88994 A120 1.88849 -0.00022 -0.00194 0.00010 -0.00184 1.88665 A121 2.11125 0.00070 0.00119 0.00890 0.01008 2.12132 A122 2.05082 -0.00114 -0.00069 -0.00976 -0.01047 2.04036 A123 2.12043 0.00044 -0.00055 0.00055 -0.00001 2.12042 A124 2.11929 0.00079 -0.00063 0.00513 0.00449 2.12378 A125 2.06314 -0.00040 0.00050 -0.00159 -0.00108 2.06206 A126 2.10066 -0.00039 0.00012 -0.00349 -0.00338 2.09729 A127 1.94231 -0.00016 0.00019 -0.00057 -0.00038 1.94193 A128 1.95818 -0.00015 -0.00108 0.00014 -0.00094 1.95723 A129 1.93163 0.00014 0.00235 -0.00088 0.00148 1.93311 A130 1.86357 0.00021 -0.00016 0.00195 0.00180 1.86537 A131 1.87452 -0.00004 -0.00020 -0.00078 -0.00097 1.87355 A132 1.89007 0.00001 -0.00120 0.00020 -0.00101 1.88907 A133 2.07052 0.00024 0.00090 0.00015 0.00104 2.07156 A134 2.11567 -0.00014 -0.00051 0.00053 0.00002 2.11569 A135 2.09700 -0.00010 -0.00039 -0.00068 -0.00107 2.09593 A136 2.09754 -0.00021 -0.00041 -0.00032 -0.00073 2.09681 A137 2.08924 0.00036 0.00062 0.00062 0.00125 2.09048 A138 2.09641 -0.00016 -0.00021 -0.00031 -0.00052 2.09589 A139 2.09637 0.00012 -0.00034 0.00065 0.00031 2.09668 A140 2.11257 -0.00039 -0.00036 -0.00134 -0.00170 2.11088 A141 2.07423 0.00027 0.00070 0.00070 0.00139 2.07563 A142 2.06528 0.00012 0.00028 0.00124 0.00152 2.06680 A143 2.11972 -0.00084 0.00033 -0.00435 -0.00402 2.11570 A144 2.09819 0.00072 -0.00062 0.00312 0.00250 2.10068 A145 1.95854 -0.00058 0.00084 -0.00396 -0.00312 1.95542 A146 1.92824 0.00036 0.00186 0.00100 0.00286 1.93110 A147 1.95274 -0.00026 -0.00116 0.00018 -0.00099 1.95176 A148 1.88223 -0.00008 -0.00049 -0.00090 -0.00139 1.88084 A149 1.85543 0.00041 -0.00027 0.00183 0.00156 1.85700 A150 1.88281 0.00018 -0.00091 0.00204 0.00113 1.88394 D1 -0.24705 -0.00077 0.00095 -0.01330 -0.01236 -0.25941 D2 2.02077 -0.00075 0.00170 -0.02115 -0.01945 2.00131 D3 2.21044 -0.00141 0.00534 -0.01025 -0.00494 2.20550 D4 -1.80492 -0.00138 0.00608 -0.01810 -0.01203 -1.81696 D5 -2.27995 -0.00018 -0.00028 -0.00221 -0.00248 -2.28243 D6 -0.01213 -0.00016 0.00047 -0.01005 -0.00957 -0.02171 D7 -1.75222 -0.00085 0.00280 -0.00802 -0.00520 -1.75742 D8 1.36940 -0.00077 -0.00330 -0.00431 -0.00758 1.36182 D9 2.17016 -0.00193 0.00602 -0.00859 -0.00255 2.16761 D10 -0.99141 -0.00186 -0.00007 -0.00489 -0.00493 -0.99634 D11 0.01242 0.00018 -0.00045 0.01032 0.00991 0.02233 D12 3.13403 0.00025 -0.00655 0.01402 0.00753 3.14156 D13 2.34282 -0.00095 -0.00041 0.02142 0.02103 2.36384 D14 -1.74098 -0.00011 0.00093 0.00944 0.01040 -1.73057 D15 -0.15163 -0.00150 -0.00538 0.01124 0.00584 -0.14579 D16 2.04777 -0.00066 -0.00404 -0.00074 -0.00479 2.04298 D17 -2.19954 -0.00116 -0.00280 0.01702 0.01422 -2.18532 D18 -0.00015 -0.00032 -0.00145 0.00504 0.00360 0.00344 D19 2.10637 0.00050 0.00038 0.00058 0.00094 2.10731 D20 -1.07802 0.00087 0.00432 0.00418 0.00844 -1.06957 D21 -1.77661 -0.00102 -0.00020 -0.01636 -0.01653 -1.79314 D22 1.32219 -0.00066 0.00374 -0.01277 -0.00902 1.31317 D23 0.00015 0.00033 0.00150 -0.00518 -0.00371 -0.00356 D24 3.09895 0.00070 0.00544 -0.00159 0.00380 3.10275 D25 3.01796 -0.00058 0.00121 -0.01339 -0.01217 3.00578 D26 -0.07976 -0.00052 0.00041 -0.00984 -0.00943 -0.08919 D27 0.00066 -0.00030 -0.00270 -0.00962 -0.01233 -0.01167 D28 -3.09707 -0.00025 -0.00351 -0.00607 -0.00958 -3.10664 D29 0.03871 0.00043 -0.00105 0.01365 0.01260 0.05130 D30 -3.08969 0.00128 0.00026 0.01790 0.01817 -3.07152 D31 3.04895 0.00058 0.00309 0.01067 0.01376 3.06270 D32 -0.07945 0.00144 0.00440 0.01492 0.01933 -0.06012 D33 1.46901 0.00135 0.01441 -0.01700 -0.00258 1.46643 D34 -0.54032 0.00071 0.01392 -0.00693 0.00698 -0.53334 D35 -1.54422 0.00139 0.01039 -0.01371 -0.00331 -1.54753 D36 2.72963 0.00076 0.00990 -0.00365 0.00624 2.73588 D37 -3.11993 0.00010 -0.00008 0.00122 0.00115 -3.11878 D38 0.05666 0.00025 0.00054 0.00031 0.00085 0.05752 D39 0.06599 0.00014 -0.00098 0.00475 0.00378 0.06977 D40 -3.04060 0.00029 -0.00036 0.00384 0.00348 -3.03712 D41 3.11893 -0.00019 0.00068 0.00006 0.00074 3.11967 D42 0.00676 0.00016 -0.00072 0.00474 0.00401 0.01077 D43 0.01287 -0.00005 0.00128 -0.00087 0.00041 0.01328 D44 -3.09930 0.00030 -0.00012 0.00381 0.00369 -3.09562 D45 3.08550 -0.00054 0.00002 -0.00163 -0.00162 3.08388 D46 -0.04479 -0.00031 -0.00004 -0.00038 -0.00042 -0.04521 D47 -0.02746 -0.00020 -0.00133 0.00290 0.00158 -0.02588 D48 3.12543 0.00003 -0.00139 0.00416 0.00277 3.12821 D49 0.00381 0.00031 -0.00055 0.00452 0.00398 0.00779 D50 3.13819 0.00056 0.00137 0.00333 0.00472 -3.14028 D51 3.13409 0.00008 -0.00049 0.00327 0.00279 3.13689 D52 -0.01470 0.00033 0.00143 0.00208 0.00352 -0.01118 D53 0.02142 0.00001 0.00092 -0.00878 -0.00785 0.01357 D54 -3.13213 -0.00077 -0.00023 -0.01265 -0.01287 3.13818 D55 -3.10856 0.00024 0.00087 -0.00750 -0.00662 -3.11517 D56 0.02107 -0.00054 -0.00028 -0.01137 -0.01164 0.00944 D57 -3.12431 -0.00014 -0.00059 0.00189 0.00129 -3.12302 D58 -0.01524 0.00006 -0.00128 0.00472 0.00343 -0.01181 D59 0.00987 0.00013 0.00138 0.00067 0.00205 0.01193 D60 3.11894 0.00032 0.00069 0.00349 0.00420 3.12314 D61 -3.05744 -0.00014 -0.00122 0.00106 -0.00016 -3.05760 D62 0.04008 -0.00029 -0.00011 -0.00196 -0.00207 0.03800 D63 0.05214 0.00005 -0.00191 0.00384 0.00194 0.05408 D64 -3.13353 -0.00010 -0.00080 0.00082 0.00002 -3.13351 D65 -0.03305 0.00007 0.00127 -0.00771 -0.00644 -0.03949 D66 -3.09178 -0.00030 -0.00193 -0.00498 -0.00690 -3.09868 D67 3.06451 -0.00010 0.00230 -0.01072 -0.00843 3.05608 D68 0.00577 -0.00047 -0.00090 -0.00799 -0.00888 -0.00311 D69 3.13048 -0.00050 -0.00230 0.00965 0.00735 3.13783 D70 0.00211 0.00036 -0.00100 0.01392 0.01292 0.01504 D71 -0.10001 0.00016 0.00124 0.00664 0.00789 -0.09212 D72 3.05481 0.00101 0.00254 0.01091 0.01346 3.06827 D73 1.44746 -0.00103 0.00361 -0.01969 -0.01604 1.43142 D74 -0.51748 -0.00173 0.00315 -0.00914 -0.00603 -0.52351 D75 -1.60720 -0.00162 0.00007 -0.01685 -0.01674 -1.62394 D76 2.71104 -0.00232 -0.00039 -0.00630 -0.00673 2.70431 D77 -2.21978 0.00080 0.05631 0.00012 0.05642 -2.16336 D78 1.99840 0.00098 0.05359 0.00402 0.05760 2.05600 D79 -0.15783 0.00145 0.05387 0.00596 0.05982 -0.09801 D80 0.80776 0.00052 0.05428 -0.00058 0.05371 0.86147 D81 -1.25725 0.00069 0.05156 0.00332 0.05489 -1.20236 D82 2.86970 0.00116 0.05184 0.00526 0.05711 2.92682 D83 3.06224 0.00011 -0.00208 0.01360 0.01153 3.07377 D84 -0.93327 0.00132 -0.00513 0.00403 -0.00111 -0.93438 D85 0.01726 0.00022 -0.00067 0.01432 0.01365 0.03091 D86 2.30494 0.00144 -0.00373 0.00476 0.00101 2.30595 D87 -3.05966 0.00003 0.00224 -0.01385 -0.01161 -3.07127 D88 0.09950 -0.00004 0.00753 -0.01702 -0.00946 0.09004 D89 -0.01725 -0.00021 0.00070 -0.01431 -0.01358 -0.03083 D90 -3.14127 -0.00028 0.00599 -0.01748 -0.01143 3.13048 D91 0.97278 -0.00054 -0.00360 0.00161 -0.00200 0.97078 D92 -1.17160 -0.00068 -0.00208 -0.00104 -0.00313 -1.17472 D93 3.03744 -0.00061 -0.00253 0.00074 -0.00180 3.03564 D94 3.09629 0.00026 -0.00303 -0.00042 -0.00343 3.09286 D95 0.95191 0.00013 -0.00150 -0.00306 -0.00456 0.94735 D96 -1.12224 0.00020 -0.00195 -0.00129 -0.00323 -1.12548 D97 -1.13275 0.00036 -0.00138 0.00006 -0.00132 -1.13406 D98 3.00606 0.00023 0.00015 -0.00259 -0.00244 3.00362 D99 0.93191 0.00030 -0.00030 -0.00081 -0.00111 0.93079 D100 3.09611 0.00053 -0.00812 0.00971 0.00158 3.09769 D101 1.03409 0.00071 -0.01030 0.01159 0.00129 1.03538 D102 -1.12038 0.00063 -0.00891 0.01145 0.00253 -1.11785 D103 1.01122 -0.00004 -0.00574 0.00846 0.00271 1.01393 D104 -1.05080 0.00014 -0.00792 0.01033 0.00242 -1.04838 D105 3.07791 0.00007 -0.00653 0.01019 0.00366 3.08157 D106 -1.01526 -0.00076 -0.00804 0.00601 -0.00204 -1.01730 D107 -3.07728 -0.00059 -0.01022 0.00788 -0.00233 -3.07960 D108 1.05144 -0.00066 -0.00883 0.00774 -0.00109 1.05035 D109 1.24905 -0.00040 -0.00415 -0.03162 -0.03578 1.21327 D110 -0.87999 -0.00038 -0.00390 -0.03271 -0.03661 -0.91660 D111 -2.94590 -0.00024 -0.00370 -0.03093 -0.03464 -2.98054 D112 -2.95569 -0.00003 -0.00934 -0.02567 -0.03502 -2.99070 D113 1.19846 -0.00002 -0.00909 -0.02676 -0.03585 1.16262 D114 -0.86745 0.00013 -0.00889 -0.02498 -0.03387 -0.90132 D115 -0.93324 -0.00044 -0.00447 -0.02861 -0.03308 -0.96632 D116 -3.06227 -0.00042 -0.00422 -0.02970 -0.03391 -3.09619 D117 1.15500 -0.00028 -0.00402 -0.02792 -0.03194 1.12306 D118 0.08410 -0.00020 -0.00023 -0.00707 -0.00730 0.07680 D119 -3.01557 0.00003 0.00045 -0.00563 -0.00517 -3.02074 D120 3.11434 0.00022 -0.00046 0.00387 0.00338 3.11772 D121 0.01468 0.00045 0.00022 0.00532 0.00551 0.02018 D122 -0.08084 0.00021 -0.00030 0.00662 0.00632 -0.07452 D123 3.04685 0.00058 -0.00049 0.01088 0.01041 3.05727 D124 -3.10753 0.00015 0.00009 -0.00392 -0.00387 -3.11140 D125 0.02016 0.00051 -0.00009 0.00034 0.00022 0.02038 D126 -1.55268 0.00064 0.00836 -0.00429 0.00407 -1.54861 D127 1.56257 0.00074 0.00040 0.00055 0.00094 1.56351 D128 1.47815 0.00082 0.00793 0.00623 0.01418 1.49233 D129 -1.68978 0.00092 -0.00003 0.01108 0.01104 -1.67874 D130 3.12661 0.00008 0.00042 0.00162 0.00204 3.12866 D131 -0.03283 0.00006 0.00043 0.00333 0.00375 -0.02908 D132 -0.05627 -0.00015 -0.00025 0.00018 -0.00007 -0.05634 D133 3.06747 -0.00017 -0.00025 0.00190 0.00164 3.06911 D134 -0.99044 -0.00010 0.00819 -0.00060 0.00758 -0.98286 D135 -3.09638 -0.00011 0.00744 0.00000 0.00745 -3.08893 D136 1.09759 -0.00015 0.00718 -0.00044 0.00674 1.10433 D137 2.19379 0.00013 0.00885 0.00086 0.00971 2.20350 D138 0.08786 0.00011 0.00811 0.00146 0.00957 0.09743 D139 -2.00137 0.00008 0.00784 0.00102 0.00887 -1.99250 D140 3.14065 -0.00003 -0.00039 -0.00034 -0.00072 3.13993 D141 -0.01960 0.00001 -0.00018 0.00073 0.00056 -0.01904 D142 -0.01901 -0.00005 -0.00037 0.00139 0.00102 -0.01799 D143 3.10392 -0.00000 -0.00016 0.00246 0.00230 3.10622 D144 -3.11112 -0.00018 -0.00049 -0.00289 -0.00338 -3.11450 D145 0.02296 -0.00004 -0.00040 -0.00127 -0.00166 0.02130 D146 0.01179 -0.00013 -0.00028 -0.00182 -0.00210 0.00969 D147 -3.13732 0.00001 -0.00018 -0.00019 -0.00037 -3.13769 D148 0.02655 -0.00007 0.00067 -0.00239 -0.00173 0.02482 D149 -3.10154 -0.00046 0.00084 -0.00662 -0.00578 -3.10731 D150 -3.12244 0.00007 0.00076 -0.00079 -0.00004 -3.12248 D151 0.03265 -0.00032 0.00092 -0.00502 -0.00408 0.02857 D152 2.26918 -0.00027 0.01157 -0.00439 0.00717 2.27635 D153 0.15140 0.00003 0.01104 -0.00219 0.00885 0.16025 D154 -1.93252 -0.00044 0.01184 -0.00691 0.00493 -1.92759 D155 -0.88649 0.00012 0.01140 -0.00005 0.01134 -0.87515 D156 -3.00427 0.00041 0.01087 0.00215 0.01302 -2.99125 D157 1.19499 -0.00006 0.01166 -0.00256 0.00910 1.20409 D158 0.00022 0.00048 0.00213 -0.00743 -0.00527 -0.00505 D159 2.31598 0.00069 -0.00272 -0.01432 -0.01701 2.29897 D160 3.07890 -0.00002 -0.00412 0.00106 -0.00312 3.07578 D161 -0.88853 0.00020 -0.00897 -0.00582 -0.01486 -0.90339 D162 -0.00022 -0.00048 -0.00212 0.00742 0.00527 0.00505 D163 -3.11126 -0.00070 -0.00478 0.00530 0.00044 -3.11082 D164 -3.07896 -0.00003 0.00439 -0.00119 0.00319 -3.07578 D165 0.09319 -0.00026 0.00173 -0.00331 -0.00164 0.09154 D166 2.64633 0.00008 0.02088 -0.01768 0.00318 2.64950 D167 0.48296 0.00018 0.02091 -0.01601 0.00488 0.48784 D168 -1.57657 0.00003 0.02213 -0.01763 0.00448 -1.57209 D169 -0.56600 -0.00058 0.01334 -0.00830 0.00506 -0.56094 D170 -2.72937 -0.00047 0.01337 -0.00663 0.00676 -2.72260 D171 1.49429 -0.00063 0.01459 -0.00824 0.00637 1.50065 D172 1.66351 -0.00009 0.01063 -0.02174 -0.01111 1.65240 D173 -1.43887 0.00003 0.01201 -0.01300 -0.00099 -1.43986 D174 -1.53084 0.00037 0.01543 -0.01745 -0.00203 -1.53286 D175 1.64997 0.00049 0.01681 -0.00872 0.00809 1.65806 D176 0.05163 0.00024 0.00024 0.00563 0.00590 0.05753 D177 -3.10435 0.00015 -0.00081 0.01007 0.00931 -3.09504 D178 -3.13075 0.00009 -0.00120 -0.00368 -0.00490 -3.13565 D179 -0.00354 -0.00000 -0.00225 0.00076 -0.00149 -0.00504 D180 3.11123 -0.00015 0.00026 -0.01002 -0.00970 3.10153 D181 -0.02970 -0.00006 0.00318 -0.01125 -0.00803 -0.03773 D182 0.00906 -0.00004 0.00161 -0.00143 0.00017 0.00924 D183 -3.13186 0.00005 0.00452 -0.00266 0.00184 -3.13002 D184 1.32248 0.00004 -0.01218 0.00974 -0.00243 1.32005 D185 -0.76441 -0.00001 -0.01137 0.00754 -0.00383 -0.76824 D186 -2.87772 -0.00002 -0.01074 0.00781 -0.00293 -2.88065 D187 -1.80442 0.00014 -0.01111 0.00519 -0.00592 -1.81035 D188 2.39188 0.00008 -0.01030 0.00299 -0.00732 2.38456 D189 0.27856 0.00007 -0.00967 0.00326 -0.00642 0.27214 D190 3.13718 0.00003 0.00126 -0.00164 -0.00038 3.13680 D191 -0.00188 0.00004 0.00140 0.00002 0.00143 -0.00045 D192 -0.01864 -0.00005 0.00021 0.00282 0.00303 -0.01560 D193 3.12549 -0.00004 0.00035 0.00449 0.00485 3.13034 D194 -3.14116 -0.00008 -0.00092 -0.00201 -0.00293 3.13909 D195 0.00158 -0.00003 0.00007 -0.00010 -0.00004 0.00155 D196 0.00300 -0.00007 -0.00078 -0.00032 -0.00109 0.00190 D197 -3.13744 -0.00002 0.00021 0.00159 0.00180 -3.13564 D198 3.14128 -0.00002 -0.00100 -0.00001 -0.00101 3.14027 D199 0.00420 -0.00003 -0.00074 -0.00062 -0.00137 0.00283 D200 0.00084 0.00003 -0.00002 0.00190 0.00189 0.00273 D201 -3.13624 0.00002 0.00024 0.00129 0.00153 -3.13471 D202 -0.00935 0.00006 -0.00009 0.00136 0.00129 -0.00807 D203 3.13158 -0.00003 -0.00296 0.00257 -0.00037 3.13121 D204 3.13669 0.00006 0.00018 0.00075 0.00094 3.13763 D205 -0.00556 -0.00003 -0.00270 0.00197 -0.00072 -0.00628 D206 -0.95790 -0.00029 0.00997 -0.01378 -0.00381 -0.96171 D207 -3.05909 -0.00005 0.00873 -0.01065 -0.00192 -3.06100 D208 1.12606 -0.00035 0.00940 -0.01404 -0.00464 1.12141 D209 2.18437 -0.00020 0.01293 -0.01503 -0.00210 2.18227 D210 0.08319 0.00004 0.01169 -0.01191 -0.00021 0.08298 D211 -2.01485 -0.00026 0.01236 -0.01530 -0.00294 -2.01779 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.253717 0.001800 NO RMS Displacement 0.046478 0.001200 NO Predicted change in Energy=-6.977095D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 05:58:08 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.08D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.018743 -0.160763 -1.108738 2 13 0 2.264653 0.016901 0.935149 3 6 0 -1.160152 2.367622 0.124473 4 6 0 -2.266697 3.169028 0.369794 5 1 0 -3.193842 2.688806 0.651138 6 6 0 -2.242885 4.563611 0.214504 7 1 0 -3.130661 5.145275 0.440387 8 6 0 -1.105498 5.162696 -0.261033 9 1 0 -1.059634 6.236423 -0.412370 10 6 0 0.029255 4.385310 -0.604921 11 6 0 1.151954 5.050196 -1.158424 12 1 0 1.100607 6.126379 -1.289579 13 6 0 2.274380 4.347715 -1.510152 14 1 0 3.145387 4.849509 -1.918710 15 6 0 2.306595 2.959601 -1.302739 16 1 0 3.227459 2.426789 -1.510823 17 6 0 1.226998 2.247678 -0.792313 18 6 0 0.035112 2.951875 -0.410998 19 6 0 -2.201776 0.425984 1.176422 20 6 0 -2.240797 0.767605 2.680537 21 6 0 -2.097424 -0.540996 3.495482 22 1 0 -1.196907 -1.088077 3.222080 23 1 0 -2.961602 -1.192528 3.379373 24 1 0 -2.017372 -0.271297 4.552254 25 6 0 -3.578439 1.414849 3.100424 26 1 0 -3.547856 1.585439 4.180929 27 1 0 -4.425680 0.759414 2.893414 28 1 0 -3.744658 2.380782 2.621485 29 6 0 -1.070952 1.689872 3.072710 30 1 0 -1.169139 2.694159 2.662634 31 1 0 -0.111808 1.281323 2.748137 32 1 0 -1.041979 1.770307 4.162496 33 6 0 -3.947236 -1.376273 1.041358 34 6 0 -5.275541 -0.903166 0.959842 35 6 0 -6.305695 -1.735648 1.402447 36 1 0 -7.329041 -1.375341 1.354801 37 6 0 -6.038102 -3.016979 1.881230 38 1 0 -6.850307 -3.651051 2.223047 39 6 0 -4.730143 -3.485958 1.899420 40 1 0 -4.517670 -4.492868 2.247743 41 6 0 -3.663931 -2.686166 1.468166 42 6 0 -5.597062 0.442221 0.359344 43 1 0 -5.063408 1.261381 0.847128 44 1 0 -6.667010 0.649106 0.435716 45 1 0 -5.322562 0.478087 -0.699521 46 6 0 -2.270470 -3.258868 1.466615 47 1 0 -2.035611 -3.719753 2.431199 48 1 0 -1.509108 -2.512601 1.258081 49 1 0 -2.177751 -4.033870 0.699012 50 6 0 2.293136 0.183158 -1.399173 51 53 0 -3.136108 1.240418 -2.876358 52 53 0 -0.955476 -2.219759 -2.058768 53 53 0 1.370202 -1.997843 2.126961 54 53 0 3.319400 1.748369 2.409376 55 7 0 -1.317414 0.967054 0.274218 56 7 0 -2.916455 -0.516838 0.554337 57 7 0 1.419442 0.850806 -0.583763 58 7 0 3.125799 -0.566086 -0.689472 59 6 0 2.258793 0.227633 -2.891035 60 1 0 3.253427 0.070253 -3.311942 61 1 0 1.833314 1.163216 -3.249871 62 1 0 1.610707 -0.591206 -3.224468 63 6 0 4.188900 -1.367939 -1.209696 64 6 0 3.975697 -2.695516 -1.620177 65 6 0 2.607569 -3.317230 -1.602262 66 6 0 5.078101 -3.434118 -2.065337 67 1 0 4.924222 -4.462005 -2.380255 68 6 0 6.351969 -2.876191 -2.103659 69 1 0 7.195133 -3.465903 -2.449984 70 6 0 6.543079 -1.559741 -1.691594 71 1 0 7.535192 -1.118839 -1.717951 72 6 0 5.471911 -0.787012 -1.234827 73 6 0 5.695898 0.631686 -0.779564 74 1 0 5.053236 1.340316 -1.312067 75 1 0 6.732849 0.930886 -0.947672 76 1 0 5.477385 0.756568 0.285688 77 1 0 1.996090 -2.954648 -2.433761 78 1 0 2.063293 -3.087220 -0.684892 79 1 0 2.674636 -4.403573 -1.696745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0550013 0.0359390 0.0340290 Leave Link 202 at Sun Oct 29 05:58:09 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5521.9081789500 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2622992974 Hartrees. Nuclear repulsion after empirical dispersion term = 5521.6458796525 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 05:58:09 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28904 LenP2D= 84724. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.14D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 773 776 781 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 05:58:12 2023, MaxMem= 1073741824 cpu: 24.5 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 05:58:12 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999965 -0.007405 0.001494 -0.003642 Ang= -0.96 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97771988462 Leave Link 401 at Sun Oct 29 05:58:20 2023, MaxMem= 1073741824 cpu: 66.1 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27373133523 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27373133523 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.533 Goal= None Shift= 0.000 GapD= 0.533 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.93D-04 MaxDP=8.59D-03 OVMax= 1.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.93D-04 CP: 1.00D+00 E= -2029.28033254650 Delta-E= -0.006601211266 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28033254650 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.575D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.574D-01 0.106D+01 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=1.58D-03 DE=-6.60D-03 OVMax= 4.91D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.96D-05 CP: 1.00D+00 1.04D+00 E= -2029.28030656606 Delta-E= 0.000025980439 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28033254650 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 5.81D-05 IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01 Coeff-Com: -0.474D-01 0.660D+00 0.388D+00 Coeff-En: 0.000D+00 0.575D+00 0.425D+00 Coeff: -0.183D-01 0.608D+00 0.411D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=1.12D-03 DE= 2.60D-05 OVMax= 4.78D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.05D+00 3.52D-01 E= -2029.28042038236 Delta-E= -0.000113816305 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28042038236 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 5.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.206D-01 0.252D+00 0.271D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.960D-01 0.904D+00 Coeff: -0.206D-01 0.251D+00 0.271D+00 0.498D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=4.42D-04 DE=-1.14D-04 OVMax= 1.77D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28044667261 Delta-E= -0.000026290246 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28044667261 IErMin= 1 ErrMin= 4.32D-04 ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=4.42D-04 DE=-2.63D-05 OVMax= 1.55D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-04 CP: 1.00D+00 E= -2029.28046696994 Delta-E= -0.000020297330 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28046696994 IErMin= 2 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-06 BMatP= 3.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D+00 0.725D+00 Coeff: 0.275D+00 0.725D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=9.08D-04 DE=-2.03D-05 OVMax= 2.85D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.00D+00 E= -2029.28045354540 Delta-E= 0.000013424534 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28046696994 IErMin= 2 ErrMin= 9.20D-05 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 9.32D-06 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 Coeff-Com: 0.422D-02 0.605D+00 0.390D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: 0.191D-02 0.630D+00 0.369D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=4.92D-04 DE= 1.34D-05 OVMax= 1.67D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.01D+00 4.42D-01 E= -2029.28047631798 Delta-E= -0.000022772576 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28047631798 IErMin= 4 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 9.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.391D+00 0.227D+00 0.385D+00 Coeff: -0.387D-02 0.391D+00 0.227D+00 0.385D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=6.56D-05 DE=-2.28D-05 OVMax= 1.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.08D-07 CP: 1.00D+00 1.01D+00 3.97D-01 4.42D-01 E= -2029.28047679352 Delta-E= -0.000000475541 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28047679352 IErMin= 5 ErrMin= 2.41D-06 ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.248D+00 0.143D+00 0.253D+00 0.359D+00 Coeff: -0.260D-02 0.248D+00 0.143D+00 0.253D+00 0.359D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.15D-05 DE=-4.76D-07 OVMax= 2.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.01D+00 3.98D-01 4.42D-01 7.43D-01 E= -2029.28047680075 Delta-E= -0.000000007225 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28047680075 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-03 0.839D-01 0.482D-01 0.877D-01 0.192D+00 0.590D+00 Coeff: -0.909D-03 0.839D-01 0.482D-01 0.877D-01 0.192D+00 0.590D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=3.06D-06 DE=-7.23D-09 OVMax= 4.24D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.01D+00 3.98D-01 4.45D-01 7.70D-01 CP: 8.70D-01 E= -2029.28047680098 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28047680098 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-04 0.159D-02 0.694D-03 0.285D-02 0.436D-01 0.349D+00 Coeff-Com: 0.603D+00 Coeff: -0.335D-04 0.159D-02 0.694D-03 0.285D-02 0.436D-01 0.349D+00 Coeff: 0.603D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.24D-06 DE=-2.38D-10 OVMax= 1.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 1.01D+00 3.98D-01 4.46D-01 7.76D-01 CP: 8.98D-01 6.95D-01 E= -2029.28047680105 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28047680105 IErMin= 8 ErrMin= 4.95D-08 ErrMax= 4.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 5.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-04-0.460D-02-0.278D-02-0.404D-02 0.141D-01 0.174D+00 Coeff-Com: 0.368D+00 0.455D+00 Coeff: 0.398D-04-0.460D-02-0.278D-02-0.404D-02 0.141D-01 0.174D+00 Coeff: 0.368D+00 0.455D+00 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=3.52D-07 DE=-6.46D-11 OVMax= 9.91D-07 SCF Done: E(RB3LYP) = -2029.28047680 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0225 KE= 1.984613384091D+03 PE=-1.575940836993D+04 EE= 6.223868629388D+03 Leave Link 502 at Sun Oct 29 06:02:00 2023, MaxMem= 1073741824 cpu: 1749.2 elap: 219.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28904 LenP2D= 84724. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:02:02 2023, MaxMem= 1073741824 cpu: 16.2 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:02:02 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:03:29 2023, MaxMem= 1073741824 cpu: 698.4 elap: 87.5 (Enter /opt/g16/l716.exe) Dipole =-5.04013326D-02 6.10792475D-01 6.64513023D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000706867 0.000170713 0.000778468 2 13 0.000007611 0.000036039 0.000471419 3 6 -0.000030824 0.000365806 0.000139807 4 6 0.000199287 -0.000145485 0.000145652 5 1 0.000416622 -0.000360747 -0.000290520 6 6 -0.000243802 -0.000074250 0.000041447 7 1 0.000011337 0.000034447 0.000005917 8 6 0.000163977 -0.000199969 0.000004766 9 1 0.000011752 0.000059788 -0.000057139 10 6 -0.000073690 0.000050603 0.000055564 11 6 -0.000096038 -0.000056618 -0.000078199 12 1 -0.000065577 0.000046886 0.000068727 13 6 0.000200911 -0.000098179 -0.000001711 14 1 -0.000034011 0.000080453 -0.000013611 15 6 -0.000270396 0.000129734 -0.000022738 16 1 0.000276496 0.000108673 0.000032570 17 6 -0.000717839 0.000112299 0.000150706 18 6 0.000055259 0.000147575 0.000127323 19 6 -0.000510398 -0.000197982 -0.000415327 20 6 0.000100385 0.000145912 0.000541368 21 6 -0.000296126 -0.000092883 0.000031080 22 1 -0.000511007 -0.000471505 0.000127352 23 1 0.000003868 -0.000182575 0.000128547 24 1 -0.000018229 0.000003066 -0.000031555 25 6 0.000243301 0.000055003 -0.000155541 26 1 -0.000098106 0.000003498 0.000045163 27 1 -0.000123396 -0.000076574 -0.000125552 28 1 -0.000095474 0.000307678 0.000337822 29 6 0.000024452 0.000188641 0.000012571 30 1 -0.000017020 -0.000192628 -0.000247080 31 1 -0.000057957 -0.000196101 -0.000140899 32 1 0.000096024 0.000008530 -0.000077768 33 6 0.000229682 0.000054913 -0.000681221 34 6 -0.000131298 -0.000084429 -0.000097527 35 6 0.000208597 -0.000094883 -0.000027793 36 1 0.000046312 0.000009008 -0.000017235 37 6 0.000086520 0.000047711 -0.000036195 38 1 0.000020111 -0.000037146 -0.000001507 39 6 0.000088326 0.000006808 0.000169899 40 1 -0.000025479 -0.000031499 -0.000019676 41 6 -0.000325442 0.000557192 0.000296359 42 6 0.000111911 0.000254032 0.000287142 43 1 0.000166509 -0.000134438 0.000125359 44 1 0.000017357 -0.000028618 -0.000041475 45 1 0.000035984 -0.000110852 -0.000009260 46 6 0.000227378 0.000086379 0.000114627 47 1 0.000032522 0.000158052 -0.000139562 48 1 0.000066031 0.000300963 0.000022531 49 1 0.000130023 -0.000084387 -0.000015717 50 6 -0.000219145 0.001035855 -0.000361685 51 53 0.000240626 -0.000254053 -0.000218836 52 53 -0.000851280 0.000093001 -0.000502159 53 53 -0.000005499 0.000380196 -0.000453448 54 53 -0.000118574 -0.000058780 -0.000310954 55 7 -0.000016674 -0.001077719 -0.000330477 56 7 0.000387867 0.000281657 0.000348566 57 7 0.000393051 -0.000290808 -0.000330886 58 7 0.000485779 -0.000648990 -0.000149530 59 6 -0.000036322 -0.000181848 0.000812917 60 1 -0.000139306 0.000176364 -0.000182370 61 1 0.000123248 0.000090601 -0.000150784 62 1 -0.000289845 -0.000215693 -0.000041159 63 6 0.000573510 -0.000840742 -0.000136910 64 6 0.000238368 0.000477558 -0.000624658 65 6 0.000424988 -0.000172196 0.000030434 66 6 -0.000144061 0.000146207 0.000095115 67 1 -0.000000741 -0.000015171 0.000045583 68 6 0.000052265 0.000020602 0.000015345 69 1 -0.000011723 -0.000046527 -0.000016475 70 6 -0.000173009 0.000223446 0.000216467 71 1 -0.000052172 -0.000005249 -0.000011186 72 6 -0.000530840 0.000047945 0.000417924 73 6 -0.000245301 0.000164801 -0.000375063 74 1 -0.000415167 -0.000185073 0.000259183 75 1 -0.000038308 -0.000044913 -0.000029678 76 1 0.000041365 -0.000033374 0.000223615 77 1 0.000130250 0.000174491 0.000319813 78 1 0.000090525 0.000197545 -0.000011255 79 1 -0.000137180 -0.000017783 -0.000064826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077719 RMS 0.000263796 Leave Link 716 at Sun Oct 29 06:03:29 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856338 RMS 0.000402096 Search for a local minimum. Step number 16 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40210D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -6.17D-04 DEPred=-6.98D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.2426D-01 6.2529D-01 Trust test= 8.85D-01 RLast= 2.08D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00192 0.00272 0.00303 0.00346 0.00862 Eigenvalues --- 0.00891 0.00928 0.00945 0.01070 0.01250 Eigenvalues --- 0.01267 0.01364 0.01429 0.01503 0.01514 Eigenvalues --- 0.01520 0.01543 0.01564 0.01601 0.01617 Eigenvalues --- 0.01655 0.01676 0.01722 0.01750 0.01804 Eigenvalues --- 0.01814 0.01911 0.01921 0.01944 0.02010 Eigenvalues --- 0.02015 0.02029 0.02043 0.02080 0.02088 Eigenvalues --- 0.02094 0.02102 0.02105 0.02120 0.02125 Eigenvalues --- 0.02142 0.02145 0.02150 0.02155 0.02167 Eigenvalues --- 0.02176 0.02267 0.02287 0.02449 0.03853 Eigenvalues --- 0.03885 0.04433 0.05128 0.05219 0.05267 Eigenvalues --- 0.05284 0.05411 0.05732 0.05769 0.05819 Eigenvalues --- 0.05907 0.06041 0.06205 0.07074 0.07102 Eigenvalues --- 0.07117 0.07171 0.07181 0.07249 0.07307 Eigenvalues --- 0.07331 0.07353 0.07403 0.07880 0.07949 Eigenvalues --- 0.08528 0.08734 0.08916 0.09064 0.09948 Eigenvalues --- 0.10848 0.13208 0.13500 0.14190 0.14647 Eigenvalues --- 0.14811 0.15355 0.15889 0.15956 0.15961 Eigenvalues --- 0.15968 0.15980 0.15986 0.15992 0.15993 Eigenvalues --- 0.15995 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 0.16001 Eigenvalues --- 0.16004 0.16013 0.16019 0.16033 0.16064 Eigenvalues --- 0.16098 0.16226 0.17038 0.17820 0.18580 Eigenvalues --- 0.19214 0.19646 0.20616 0.21116 0.22049 Eigenvalues --- 0.22074 0.22099 0.22211 0.23270 0.23396 Eigenvalues --- 0.23450 0.23782 0.24067 0.24179 0.24559 Eigenvalues --- 0.24711 0.24802 0.24879 0.24924 0.24963 Eigenvalues --- 0.25078 0.25096 0.25148 0.26105 0.26344 Eigenvalues --- 0.28380 0.28694 0.29040 0.29476 0.29969 Eigenvalues --- 0.31965 0.32546 0.32695 0.32861 0.32975 Eigenvalues --- 0.33029 0.33105 0.33215 0.33262 0.33337 Eigenvalues --- 0.33429 0.33496 0.33670 0.33688 0.33733 Eigenvalues --- 0.33822 0.33876 0.33934 0.33955 0.33981 Eigenvalues --- 0.33997 0.34012 0.34032 0.34042 0.34060 Eigenvalues --- 0.34155 0.34236 0.34336 0.34462 0.34762 Eigenvalues --- 0.34817 0.34818 0.34823 0.34903 0.34946 Eigenvalues --- 0.34966 0.34977 0.35010 0.35050 0.35079 Eigenvalues --- 0.35234 0.35340 0.35730 0.37217 0.37640 Eigenvalues --- 0.38091 0.39798 0.39819 0.40292 0.40392 Eigenvalues --- 0.40482 0.40850 0.41031 0.41170 0.41414 Eigenvalues --- 0.42197 0.42516 0.42864 0.43452 0.44788 Eigenvalues --- 0.45007 0.45195 0.45213 0.45311 0.45661 Eigenvalues --- 0.45964 0.46211 0.46324 0.46380 0.49499 Eigenvalues --- 0.49970 0.50904 0.54836 0.58280 0.66836 Eigenvalues --- 2.84835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-6.67631308D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.17D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1512544329D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 4.05D-02 Info= 0 Equed=N FErr= 8.04D-15 BErr= 3.68D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.71150 0.28850 Iteration 1 RMS(Cart)= 0.05573004 RMS(Int)= 0.00050668 Iteration 2 RMS(Cart)= 0.00182709 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002038 ITry= 1 IFail=0 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75682 -0.00020 -0.00040 -0.00192 -0.00232 4.75450 R2 4.73283 0.00011 -0.00388 0.00485 0.00096 4.73379 R3 3.62335 0.00008 -0.00112 0.00402 0.00287 3.62622 R4 3.63422 0.00010 -0.00307 -0.00154 -0.00463 3.62959 R5 4.73551 -0.00012 -0.00428 0.00683 0.00254 4.73805 R6 4.73708 0.00020 -0.00079 0.00211 0.00132 4.73840 R7 3.64324 0.00025 -0.00130 0.00708 0.00579 3.64903 R8 3.64518 0.00009 -0.00075 -0.00800 -0.00875 3.63643 R9 2.62317 -0.00004 -0.00097 0.00219 0.00122 2.62438 R10 2.71012 0.00058 -0.00146 0.00325 0.00179 2.71191 R11 2.67831 0.00062 -0.00129 0.00194 0.00065 2.67896 R12 2.04350 0.00058 -0.00077 0.00314 0.00237 2.04587 R13 2.65205 0.00009 -0.00058 0.00101 0.00044 2.65249 R14 2.05059 0.00003 -0.00023 0.00027 0.00004 2.05063 R15 2.59016 0.00019 0.00023 -0.00033 -0.00010 2.59006 R16 2.05094 0.00005 -0.00031 0.00070 0.00039 2.05132 R17 2.67932 0.00014 -0.00018 0.00035 0.00017 2.67949 R18 2.67841 0.00019 -0.00030 0.00013 -0.00017 2.67824 R19 2.73350 -0.00035 0.00068 -0.00035 0.00033 2.73383 R20 2.05103 0.00005 -0.00033 0.00072 0.00039 2.05142 R21 2.58901 0.00020 0.00007 0.00006 0.00013 2.58914 R22 2.05048 0.00006 -0.00024 0.00038 0.00014 2.05062 R23 2.65298 0.00011 -0.00035 0.00008 -0.00027 2.65270 R24 2.04857 -0.00028 -0.00036 0.00012 -0.00025 2.04833 R25 2.62726 -0.00008 0.00004 0.00052 0.00056 2.62782 R26 2.71351 -0.00015 -0.00139 0.00261 0.00122 2.71473 R27 2.69363 -0.00036 -0.00050 0.00001 -0.00049 2.69313 R28 2.91569 -0.00059 0.00091 -0.00375 -0.00284 2.91285 R29 2.59714 -0.00042 -0.00405 0.00132 -0.00271 2.59443 R30 2.52593 0.00000 -0.00029 0.00149 0.00123 2.52716 R31 2.92580 0.00057 0.00005 -0.00042 -0.00037 2.92543 R32 2.91809 0.00003 -0.00076 0.00188 0.00112 2.91921 R33 2.91098 -0.00000 -0.00039 0.00115 0.00076 2.91174 R34 2.05709 0.00069 -0.00107 0.00293 0.00185 2.05895 R35 2.05692 0.00013 -0.00066 0.00157 0.00092 2.05784 R36 2.06656 0.00003 -0.00010 0.00018 0.00008 2.06665 R37 2.06796 -0.00005 -0.00016 0.00030 0.00015 2.06811 R38 2.06168 -0.00008 -0.00042 0.00111 0.00070 2.06237 R39 2.06148 0.00040 -0.00069 0.00175 0.00107 2.06255 R40 2.05832 -0.00027 -0.00051 0.00081 0.00030 2.05863 R41 2.06337 0.00009 -0.00038 0.00073 0.00035 2.06372 R42 2.06572 0.00008 -0.00000 -0.00008 -0.00008 2.06565 R43 2.66905 0.00047 -0.00014 0.00105 0.00091 2.66996 R44 2.65790 -0.00105 -0.00154 0.00191 0.00037 2.65828 R45 2.69796 0.00021 -0.00027 0.00013 -0.00014 2.69783 R46 2.63896 0.00027 -0.00020 0.00061 0.00041 2.63937 R47 2.84969 0.00018 0.00085 -0.00120 -0.00036 2.84934 R48 2.05218 0.00005 -0.00023 0.00049 0.00026 2.05244 R49 2.63388 -0.00007 -0.00011 0.00010 -0.00001 2.63387 R50 2.05152 0.00004 -0.00026 0.00048 0.00021 2.05173 R51 2.62599 0.00002 -0.00009 0.00001 -0.00008 2.62591 R52 2.05307 0.00004 -0.00025 0.00055 0.00030 2.05336 R53 2.64727 0.00010 -0.00046 0.00077 0.00031 2.64758 R54 2.84699 -0.00060 0.00051 -0.00142 -0.00091 2.84607 R55 2.06469 -0.00024 -0.00024 0.00048 0.00024 2.06492 R56 2.06441 0.00001 -0.00033 0.00060 0.00027 2.06468 R57 2.06822 -0.00003 -0.00093 0.00114 0.00021 2.06843 R58 2.06836 0.00004 -0.00021 0.00067 0.00045 2.06882 R59 2.05283 0.00016 -0.00070 0.00096 0.00027 2.05310 R60 2.06874 0.00003 -0.00049 0.00086 0.00037 2.06912 R61 2.58691 0.00004 -0.00470 0.00401 -0.00070 2.58621 R62 2.50584 -0.00012 -0.00181 0.00648 0.00465 2.51049 R63 2.82121 0.00044 -0.00113 0.00367 0.00255 2.82376 R64 2.70157 0.00022 0.00045 -0.00068 -0.00023 2.70134 R65 2.06251 0.00004 -0.00046 0.00112 0.00067 2.06318 R66 2.05721 0.00008 -0.00081 0.00107 0.00027 2.05748 R67 2.07155 -0.00002 -0.00128 0.00198 0.00070 2.07225 R68 2.65667 -0.00066 -0.00070 0.00084 0.00014 2.65681 R69 2.66192 0.00134 -0.00001 0.00148 0.00147 2.66339 R70 2.84001 0.00040 0.00078 -0.00082 -0.00004 2.83998 R71 2.64494 0.00008 -0.00049 0.00106 0.00056 2.64550 R72 2.06730 0.00038 -0.00027 0.00117 0.00090 2.06820 R73 2.06206 0.00009 -0.00082 0.00063 -0.00019 2.06187 R74 2.06453 0.00002 -0.00037 0.00082 0.00045 2.06498 R75 2.05225 0.00003 -0.00026 0.00052 0.00027 2.05252 R76 2.62902 -0.00007 -0.00027 0.00022 -0.00005 2.62897 R77 2.05157 0.00003 -0.00028 0.00051 0.00023 2.05180 R78 2.63165 -0.00003 -0.00026 0.00026 0.00001 2.63166 R79 2.05223 0.00005 -0.00023 0.00047 0.00024 2.05247 R80 2.64099 0.00011 -0.00023 0.00043 0.00020 2.64119 R81 2.84725 -0.00003 0.00037 -0.00061 -0.00023 2.84701 R82 2.06900 -0.00023 -0.00032 0.00084 0.00052 2.06952 R83 2.06409 0.00002 -0.00032 0.00050 0.00018 2.06427 R84 2.06846 -0.00021 -0.00113 0.00154 0.00042 2.06887 A1 1.96027 0.00070 -0.00074 0.00760 0.00673 1.96700 A2 1.91924 0.00023 -0.00336 0.01091 0.00752 1.92676 A3 2.09799 -0.00052 0.00186 -0.00741 -0.00558 2.09241 A4 2.21665 -0.00112 0.00322 -0.02994 -0.02673 2.18993 A5 1.95410 0.00031 -0.00016 0.01245 0.01242 1.96652 A6 1.21953 -0.00006 0.00020 0.00125 0.00147 1.22101 A7 2.01066 -0.00069 0.00082 -0.00622 -0.00540 2.00527 A8 2.17241 -0.00010 -0.00096 0.00088 -0.00007 2.17234 A9 1.89328 0.00004 0.00141 0.00465 0.00607 1.89935 A10 1.92734 0.00061 -0.00275 0.00247 -0.00026 1.92707 A11 2.11324 0.00053 0.00169 0.00053 0.00226 2.11550 A12 1.22695 -0.00000 -0.00003 0.00140 0.00130 1.22825 A13 2.08882 0.00011 -0.00011 0.00227 0.00216 2.09099 A14 2.05262 -0.00076 -0.00185 -0.00557 -0.00743 2.04518 A15 2.13472 0.00064 0.00194 0.00405 0.00598 2.14070 A16 2.06355 0.00008 -0.00135 0.00099 -0.00037 2.06319 A17 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3.13993 0.00004 0.00021 0.00103 0.00124 3.14117 D141 -0.01904 -0.00001 -0.00016 0.00073 0.00056 -0.01848 D142 -0.01799 -0.00003 -0.00029 0.00027 -0.00003 -0.01802 D143 3.10622 -0.00008 -0.00066 -0.00004 -0.00070 3.10552 D144 -3.11450 0.00001 0.00098 -0.00180 -0.00082 -3.11532 D145 0.02130 0.00006 0.00048 0.00070 0.00117 0.02247 D146 0.00969 -0.00004 0.00061 -0.00210 -0.00150 0.00819 D147 -3.13769 0.00002 0.00011 0.00039 0.00049 -3.13720 D148 0.02482 -0.00002 0.00050 -0.00356 -0.00306 0.02177 D149 -3.10731 -0.00011 0.00167 -0.00977 -0.00810 -3.11541 D150 -3.12248 0.00004 0.00001 -0.00111 -0.00109 -3.12357 D151 0.02857 -0.00005 0.00118 -0.00732 -0.00614 0.02243 D152 2.27635 -0.00022 -0.00207 -0.03930 -0.04137 2.23498 D153 0.16025 -0.00007 -0.00255 -0.03570 -0.03825 0.12200 D154 -1.92759 -0.00012 -0.00142 -0.04018 -0.04160 -1.96919 D155 -0.87515 -0.00011 -0.00327 -0.03281 -0.03609 -0.91123 D156 -2.99125 0.00003 -0.00376 -0.02921 -0.03297 -3.02422 D157 1.20409 -0.00002 -0.00263 -0.03369 -0.03632 1.16777 D158 -0.00505 0.00064 0.00152 0.02416 0.02561 0.02056 D159 2.29897 0.00054 0.00491 0.03982 0.04469 2.34366 D160 3.07578 0.00024 0.00090 0.01898 0.01981 3.09558 D161 -0.90339 0.00015 0.00429 0.03464 0.03888 -0.86451 D162 0.00505 -0.00064 -0.00152 -0.02412 -0.02567 -0.02063 D163 -3.11082 -0.00090 -0.00013 -0.01570 -0.01582 -3.12664 D164 -3.07578 -0.00029 -0.00092 -0.01939 -0.02038 -3.09616 D165 0.09154 -0.00055 0.00047 -0.01097 -0.01053 0.08101 D166 2.64950 -0.00003 -0.00092 -0.05621 -0.05713 2.59237 D167 0.48784 0.00011 -0.00141 -0.05359 -0.05500 0.43284 D168 -1.57209 -0.00008 -0.00129 -0.05951 -0.06081 -1.63290 D169 -0.56094 -0.00045 -0.00146 -0.06199 -0.06345 -0.62439 D170 -2.72260 -0.00030 -0.00195 -0.05938 -0.06132 -2.78393 D171 1.50065 -0.00050 -0.00184 -0.06529 -0.06713 1.43352 D172 1.65240 -0.00003 0.00320 -0.01721 -0.01400 1.63840 D173 -1.43986 -0.00011 0.00029 -0.01059 -0.01030 -1.45016 D174 -1.53286 0.00038 0.00058 -0.03125 -0.03067 -1.56353 D175 1.65806 0.00029 -0.00233 -0.02463 -0.02697 1.63109 D176 0.05753 0.00012 -0.00170 0.01597 0.01426 0.07179 D177 -3.09504 -0.00004 -0.00268 0.00973 0.00703 -3.08802 D178 -3.13565 0.00029 0.00141 0.00906 0.01049 -3.12516 D179 -0.00504 0.00013 0.00043 0.00282 0.00325 -0.00179 D180 3.10153 -0.00012 0.00280 -0.01077 -0.00799 3.09354 D181 -0.03773 -0.00010 0.00232 -0.01113 -0.00882 -0.04655 D182 0.00924 -0.00012 -0.00005 -0.00423 -0.00428 0.00496 D183 -3.13002 -0.00010 -0.00053 -0.00459 -0.00511 -3.13513 D184 1.32005 -0.00002 0.00070 0.03235 0.03304 1.35309 D185 -0.76824 0.00005 0.00110 0.03161 0.03271 -0.73552 D186 -2.88065 -0.00001 0.00085 0.02994 0.03079 -2.84987 D187 -1.81035 0.00014 0.00171 0.03869 0.04040 -1.76994 D188 2.38456 0.00021 0.00211 0.03796 0.04007 2.42463 D189 0.27214 0.00015 0.00185 0.03629 0.03814 0.31028 D190 3.13680 0.00002 0.00011 0.00015 0.00026 3.13706 D191 -0.00045 -0.00004 -0.00041 0.00019 -0.00023 -0.00068 D192 -0.01560 -0.00014 -0.00088 -0.00595 -0.00682 -0.02242 D193 3.13034 -0.00020 -0.00140 -0.00592 -0.00731 3.12302 D194 3.13909 0.00000 0.00085 -0.00268 -0.00183 3.13726 D195 0.00155 -0.00005 0.00001 -0.00169 -0.00167 -0.00013 D196 0.00190 -0.00006 0.00032 -0.00264 -0.00233 -0.00043 D197 -3.13564 -0.00011 -0.00052 -0.00165 -0.00217 -3.13781 D198 3.14027 0.00004 0.00029 -0.00005 0.00024 3.14051 D199 0.00283 0.00006 0.00039 0.00021 0.00060 0.00343 D200 0.00273 -0.00001 -0.00054 0.00094 0.00039 0.00312 D201 -3.13471 0.00001 -0.00044 0.00120 0.00076 -3.13395 D202 -0.00807 0.00003 -0.00037 0.00268 0.00230 -0.00576 D203 3.13121 0.00001 0.00011 0.00303 0.00313 3.13434 D204 3.13763 0.00004 -0.00027 0.00294 0.00267 3.14029 D205 -0.00628 0.00003 0.00021 0.00329 0.00349 -0.00279 D206 -0.96171 -0.00034 0.00110 -0.05376 -0.05266 -1.01437 D207 -3.06100 -0.00010 0.00055 -0.04710 -0.04655 -3.10755 D208 1.12141 -0.00016 0.00134 -0.05182 -0.05049 1.07093 D209 2.18227 -0.00032 0.00061 -0.05413 -0.05352 2.12875 D210 0.08298 -0.00008 0.00006 -0.04746 -0.04740 0.03557 D211 -2.01779 -0.00014 0.00085 -0.05219 -0.05134 -2.06913 Item Value Threshold Converged? Maximum Force 0.002856 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.222387 0.001800 NO RMS Displacement 0.056113 0.001200 NO Predicted change in Energy=-3.685347D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:03:30 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.76D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.080440 -0.177064 -1.112495 2 13 0 2.317540 0.033859 0.923336 3 6 0 -1.171058 2.365748 0.082730 4 6 0 -2.286792 3.157519 0.321273 5 1 0 -3.213280 2.667765 0.593017 6 6 0 -2.271499 4.552709 0.168289 7 1 0 -3.165104 5.128022 0.387437 8 6 0 -1.134452 5.160608 -0.296604 9 1 0 -1.095274 6.235150 -0.445482 10 6 0 0.010852 4.393737 -0.629308 11 6 0 1.134252 5.069884 -1.167302 12 1 0 1.074533 6.145836 -1.298506 13 6 0 2.268375 4.378790 -1.504006 14 1 0 3.139604 4.889859 -1.900611 15 6 0 2.313316 2.991730 -1.292917 16 1 0 3.243021 2.468202 -1.483873 17 6 0 1.234200 2.268626 -0.796578 18 6 0 0.027446 2.960022 -0.436776 19 6 0 -2.176009 0.429133 1.169804 20 6 0 -2.169186 0.786864 2.669116 21 6 0 -2.051666 -0.516946 3.495428 22 1 0 -1.173938 -1.097028 3.212210 23 1 0 -2.938117 -1.142562 3.402437 24 1 0 -1.943355 -0.239040 4.547590 25 6 0 -3.476046 1.485188 3.105933 26 1 0 -3.411034 1.687562 4.179487 27 1 0 -4.345522 0.846191 2.942326 28 1 0 -3.628593 2.440278 2.600162 29 6 0 -0.961955 1.677143 3.021465 30 1 0 -1.035026 2.676952 2.595098 31 1 0 -0.023285 1.230169 2.687200 32 1 0 -0.908515 1.776490 4.108721 33 6 0 -3.929468 -1.371182 1.114759 34 6 0 -5.260990 -0.899816 1.081725 35 6 0 -6.271719 -1.728561 1.574024 36 1 0 -7.296885 -1.370037 1.563017 37 6 0 -5.983767 -3.004777 2.054640 38 1 0 -6.781161 -3.636301 2.434308 39 6 0 -4.675642 -3.472619 2.025557 40 1 0 -4.448440 -4.475709 2.376089 41 6 0 -3.627924 -2.675924 1.545481 42 6 0 -5.610188 0.436487 0.476889 43 1 0 -5.074108 1.265524 0.945219 44 1 0 -6.680224 0.633182 0.577217 45 1 0 -5.361681 0.464455 -0.588725 46 6 0 -2.234137 -3.245098 1.504673 47 1 0 -1.952242 -3.657817 2.478695 48 1 0 -1.486727 -2.507203 1.226703 49 1 0 -2.174046 -4.056800 0.772279 50 6 0 2.297143 0.204373 -1.410176 51 53 0 -3.278683 1.189977 -2.851899 52 53 0 -0.982628 -2.214269 -2.071512 53 53 0 1.412154 -1.947695 2.164352 54 53 0 3.440510 1.755565 2.359295 55 7 0 -1.327047 0.964765 0.233187 56 7 0 -2.917910 -0.515878 0.582475 57 7 0 1.442804 0.875849 -0.578195 58 7 0 3.120223 -0.574216 -0.716463 59 6 0 2.256151 0.263038 -2.902729 60 1 0 3.255904 0.150077 -3.326677 61 1 0 1.794099 1.185424 -3.250765 62 1 0 1.643609 -0.579838 -3.244568 63 6 0 4.151284 -1.402219 -1.259385 64 6 0 3.900017 -2.731891 -1.640779 65 6 0 2.520028 -3.324321 -1.584069 66 6 0 4.974655 -3.500701 -2.103291 67 1 0 4.791292 -4.530394 -2.396248 68 6 0 6.258130 -2.970480 -2.186792 69 1 0 7.079294 -3.584246 -2.544372 70 6 0 6.487537 -1.650906 -1.805382 71 1 0 7.487449 -1.231377 -1.867258 72 6 0 5.445046 -0.848113 -1.334018 73 6 0 5.710053 0.574894 -0.916181 74 1 0 5.101984 1.286059 -1.485242 75 1 0 6.758896 0.834570 -1.076668 76 1 0 5.477287 0.741273 0.140572 77 1 0 1.911990 -2.987981 -2.429627 78 1 0 1.986007 -3.040751 -0.675830 79 1 0 2.565140 -4.415215 -1.628788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0549199 0.0354835 0.0337032 Leave Link 202 at Sun Oct 29 06:03:30 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5518.6927201669 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2615723653 Hartrees. Nuclear repulsion after empirical dispersion term = 5518.4311478016 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:03:30 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28921 LenP2D= 84738. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 771 778 779 780 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:03:33 2023, MaxMem= 1073741824 cpu: 24.4 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:03:33 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999946 0.004630 -0.009238 0.000733 Ang= 1.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97693894171 Leave Link 401 at Sun Oct 29 06:03:42 2023, MaxMem= 1073741824 cpu: 67.2 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27084164703 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27084164703 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-03 BMatP= 5.43D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.533 Goal= None Shift= 0.000 GapD= 0.533 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.21D-04 MaxDP=8.37D-03 OVMax= 1.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -2029.28070781150 Delta-E= -0.009866164470 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28070781150 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 5.43D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: -0.617D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.614D-01 0.106D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=2.29D-03 DE=-9.87D-03 OVMax= 4.91D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.76D-05 CP: 1.00D+00 1.05D+00 E= -2029.28059750805 Delta-E= 0.000110303452 Rises=F Damp=F DIIS: error= 5.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28070781150 IErMin= 2 ErrMin= 3.78D-04 ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 8.42D-05 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 Coeff-Com: -0.516D-01 0.737D+00 0.315D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.156D-01 0.683D+00 0.333D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=2.23D-03 DE= 1.10D-04 OVMax= 4.47D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.05D+00 3.73D-01 E= -2029.28085604269 Delta-E= -0.000258534642 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28085604269 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 8.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.151D-01 0.171D+00 0.210D+00 0.633D+00 Coeff-En: 0.000D+00 0.000D+00 0.565D-01 0.943D+00 Coeff: -0.150D-01 0.171D+00 0.210D+00 0.634D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=5.39D-04 DE=-2.59D-04 OVMax= 1.86D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28086469565 Delta-E= -0.000008652960 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28086469565 IErMin= 1 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=5.39D-04 DE=-8.65D-06 OVMax= 2.32D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2029.28088127999 Delta-E= -0.000016584342 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28088127999 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.326D+00 0.674D+00 Coeff-En: 0.777D-01 0.922D+00 Coeff: 0.325D+00 0.675D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.20D-03 DE=-1.66D-05 OVMax= 3.63D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.00D+00 E= -2029.28087362018 Delta-E= 0.000007659813 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28088127999 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: 0.119D-01 0.553D+00 0.435D+00 Coeff-En: 0.000D+00 0.580D+00 0.420D+00 Coeff: 0.532D-02 0.568D+00 0.427D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=6.09D-04 DE= 7.66D-06 OVMax= 2.00D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.01D+00 4.64D-01 E= -2029.28089414709 Delta-E= -0.000020526912 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28089414709 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.371D+00 0.292D+00 0.341D+00 Coeff: -0.377D-02 0.371D+00 0.292D+00 0.341D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.01D-04 DE=-2.05D-05 OVMax= 1.94D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 1.01D+00 4.50D-01 3.69D-01 E= -2029.28089500323 Delta-E= -0.000000856137 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28089500323 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 8.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.223D+00 0.175D+00 0.213D+00 0.392D+00 Coeff: -0.257D-02 0.223D+00 0.175D+00 0.213D+00 0.392D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.13D-05 DE=-8.56D-07 OVMax= 2.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 4.51D-01 3.76D-01 7.13D-01 E= -2029.28089501386 Delta-E= -0.000000010627 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28089501386 IErMin= 6 ErrMin= 5.85D-07 ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.975D-01 0.765D-01 0.934D-01 0.219D+00 0.515D+00 Coeff: -0.116D-02 0.975D-01 0.765D-01 0.934D-01 0.219D+00 0.515D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=2.62D-06 DE=-1.06D-08 OVMax= 6.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.01D+00 4.50D-01 3.74D-01 7.34D-01 CP: 8.47D-01 E= -2029.28089501418 Delta-E= -0.000000000319 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28089501418 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.836D-02 0.650D-02 0.787D-02 0.416D-01 0.301D+00 Coeff-Com: 0.634D+00 Coeff: -0.117D-03 0.836D-02 0.650D-02 0.787D-02 0.416D-01 0.301D+00 Coeff: 0.634D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=9.79D-07 DE=-3.19D-10 OVMax= 2.67D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.01D+00 4.51D-01 3.74D-01 7.39D-01 CP: 8.94D-01 7.30D-01 E= -2029.28089501426 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28089501426 IErMin= 8 ErrMin= 7.49D-08 ErrMax= 7.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.496D-02-0.395D-02-0.486D-02 0.243D-02 0.123D+00 Coeff-Com: 0.376D+00 0.513D+00 Coeff: 0.486D-04-0.496D-02-0.395D-02-0.486D-02 0.243D-02 0.123D+00 Coeff: 0.376D+00 0.513D+00 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=5.91D-09 MaxDP=2.92D-07 DE=-8.55D-11 OVMax= 8.11D-07 SCF Done: E(RB3LYP) = -2029.28089501 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0225 KE= 1.984586719324D+03 PE=-1.575293321778D+04 EE= 6.220634455643D+03 Leave Link 502 at Sun Oct 29 06:07:22 2023, MaxMem= 1073741824 cpu: 1755.8 elap: 220.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28921 LenP2D= 84738. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:07:24 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:07:24 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:08:51 2023, MaxMem= 1073741824 cpu: 693.5 elap: 86.8 (Enter /opt/g16/l716.exe) Dipole =-6.05582090D-02 6.65029288D-01 4.79784586D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000147486 0.000491337 0.000757466 2 13 0.000792324 -0.000438105 0.000491472 3 6 0.000026159 0.000636998 0.000062048 4 6 -0.000091465 -0.000189995 0.000475465 5 1 -0.000389989 0.000156911 0.000052057 6 6 0.000018852 -0.000092642 0.000018075 7 1 0.000009673 0.000033065 0.000025459 8 6 0.000090906 0.000007911 -0.000013381 9 1 0.000065687 -0.000055923 -0.000043588 10 6 0.000108117 -0.000047296 0.000016731 11 6 -0.000155012 -0.000033655 0.000058104 12 1 -0.000035404 -0.000086653 0.000069398 13 6 0.000014978 0.000157483 -0.000047719 14 1 0.000008944 0.000037057 -0.000010537 15 6 0.000171789 -0.000352612 -0.000057448 16 1 -0.000009618 -0.000172023 0.000046866 17 6 -0.000374791 0.000506164 -0.000517840 18 6 0.000307751 -0.000164340 -0.000186518 19 6 0.000520069 0.000372113 -0.000158785 20 6 -0.000144812 0.000099140 0.000579257 21 6 -0.000351013 -0.000174857 -0.000606493 22 1 0.000156556 0.000216472 0.000038689 23 1 -0.000408607 0.000373275 -0.000311139 24 1 -0.000103103 0.000016364 -0.000091716 25 6 0.000276742 0.000080254 -0.000237383 26 1 -0.000125536 -0.000132217 0.000052618 27 1 -0.000248730 0.000146392 -0.000183701 28 1 -0.000131997 -0.000287217 -0.000210855 29 6 0.000009883 0.000025503 0.000062540 30 1 0.000052251 -0.000209513 -0.000098694 31 1 0.000218979 -0.000166101 -0.000124483 32 1 0.000066240 -0.000012361 -0.000108701 33 6 0.000484183 -0.000020411 -0.000864617 34 6 -0.000303997 -0.000495703 0.000142893 35 6 0.000078901 -0.000110135 0.000001741 36 1 -0.000064193 0.000006975 -0.000012589 37 6 0.000187671 0.000001669 -0.000045034 38 1 -0.000034875 0.000014894 0.000001213 39 6 -0.000055828 0.000058417 0.000159688 40 1 -0.000031169 0.000060910 0.000017832 41 6 0.000276649 0.000441524 0.000622881 42 6 0.000083627 0.000376115 0.000362288 43 1 0.000129666 -0.000100649 0.000294460 44 1 -0.000082107 -0.000035331 -0.000044735 45 1 0.000087912 -0.000010862 -0.000215790 46 6 -0.000156046 -0.000008822 0.000059894 47 1 0.000017112 0.000104849 -0.000001064 48 1 -0.000059001 0.000230569 0.000103951 49 1 0.000109082 0.000040761 -0.000110783 50 6 0.000973050 -0.000510750 -0.001465326 51 53 0.000251606 -0.000214549 -0.000096754 52 53 -0.000049702 0.000635603 -0.000482534 53 53 -0.000136539 0.000274314 -0.000172674 54 53 -0.000180298 -0.000013491 -0.000035480 55 7 -0.000383434 -0.001929792 -0.000367312 56 7 0.000032930 -0.000225269 0.000849155 57 7 -0.001432803 -0.000443581 0.001179989 58 7 0.000703076 0.000499195 0.000651915 59 6 0.000242026 -0.000047083 0.000253274 60 1 -0.000000280 0.000153970 -0.000199260 61 1 0.000021685 -0.000028801 -0.000181775 62 1 -0.000349928 0.000100078 -0.000204519 63 6 -0.000107218 -0.000424527 -0.000308273 64 6 0.000015613 0.000522473 -0.000388725 65 6 0.000174128 -0.000121312 -0.000115381 66 6 -0.000212260 0.000211557 0.000105168 67 1 0.000020768 0.000054472 -0.000009575 68 6 0.000055813 -0.000118817 0.000068196 69 1 0.000050528 -0.000010229 -0.000023850 70 6 0.000023401 0.000361475 0.000248140 71 1 0.000040089 -0.000030485 -0.000010732 72 6 -0.000486505 -0.000425093 0.000203940 73 6 -0.000058115 0.000225935 -0.000503496 74 1 -0.000024210 0.000175032 0.000270953 75 1 0.000042034 -0.000081098 -0.000119738 76 1 -0.000133553 -0.000045905 0.000531910 77 1 -0.000178659 -0.000010435 0.000003489 78 1 -0.000035530 0.000084412 0.000157316 79 1 -0.000038608 0.000087001 -0.000107535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929792 RMS 0.000328845 Leave Link 716 at Sun Oct 29 06:08:51 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278893 RMS 0.000348745 Search for a local minimum. Step number 17 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34875D-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 17 DE= -4.18D-04 DEPred=-3.69D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 7.1352D-01 9.6944D-01 Trust test= 1.13D+00 RLast= 3.23D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00118 0.00272 0.00304 0.00337 0.00794 Eigenvalues --- 0.00889 0.00925 0.00943 0.01034 0.01223 Eigenvalues --- 0.01325 0.01361 0.01425 0.01501 0.01515 Eigenvalues --- 0.01522 0.01545 0.01566 0.01599 0.01637 Eigenvalues --- 0.01656 0.01684 0.01736 0.01751 0.01804 Eigenvalues --- 0.01830 0.01901 0.01929 0.01974 0.02011 Eigenvalues --- 0.02019 0.02032 0.02045 0.02086 0.02092 Eigenvalues --- 0.02094 0.02104 0.02105 0.02124 0.02124 Eigenvalues --- 0.02142 0.02143 0.02153 0.02163 0.02167 Eigenvalues --- 0.02261 0.02287 0.02358 0.02389 0.03830 Eigenvalues --- 0.03897 0.04357 0.05136 0.05203 0.05235 Eigenvalues --- 0.05278 0.05565 0.05731 0.05770 0.05813 Eigenvalues --- 0.05943 0.06073 0.06184 0.07096 0.07112 Eigenvalues --- 0.07146 0.07172 0.07181 0.07259 0.07313 Eigenvalues --- 0.07348 0.07355 0.07401 0.07819 0.07934 Eigenvalues --- 0.08601 0.08756 0.08897 0.09073 0.09733 Eigenvalues --- 0.10914 0.13163 0.13542 0.14241 0.14616 Eigenvalues --- 0.14856 0.15428 0.15886 0.15953 0.15958 Eigenvalues --- 0.15972 0.15985 0.15988 0.15992 0.15993 Eigenvalues --- 0.15995 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.16014 0.16027 0.16047 0.16064 Eigenvalues --- 0.16134 0.16227 0.17036 0.17855 0.18563 Eigenvalues --- 0.19199 0.19667 0.20769 0.21214 0.22050 Eigenvalues --- 0.22073 0.22103 0.22223 0.23278 0.23408 Eigenvalues --- 0.23455 0.23858 0.24065 0.24294 0.24543 Eigenvalues --- 0.24702 0.24802 0.24870 0.24921 0.24968 Eigenvalues --- 0.25072 0.25103 0.25203 0.26063 0.27064 Eigenvalues --- 0.28633 0.28657 0.29175 0.29321 0.31843 Eigenvalues --- 0.31951 0.32538 0.32716 0.32860 0.32976 Eigenvalues --- 0.33078 0.33126 0.33258 0.33297 0.33368 Eigenvalues --- 0.33441 0.33577 0.33658 0.33671 0.33728 Eigenvalues --- 0.33819 0.33911 0.33934 0.33956 0.33981 Eigenvalues --- 0.33997 0.34013 0.34030 0.34040 0.34060 Eigenvalues --- 0.34157 0.34247 0.34336 0.34673 0.34783 Eigenvalues --- 0.34817 0.34820 0.34823 0.34884 0.34944 Eigenvalues --- 0.34967 0.34976 0.34999 0.35053 0.35082 Eigenvalues --- 0.35288 0.35660 0.36892 0.37218 0.37843 Eigenvalues --- 0.38746 0.39821 0.40121 0.40276 0.40472 Eigenvalues --- 0.40728 0.40905 0.41141 0.41197 0.41538 Eigenvalues --- 0.42314 0.42630 0.42868 0.43434 0.44537 Eigenvalues --- 0.45054 0.45197 0.45226 0.45303 0.45717 Eigenvalues --- 0.46152 0.46215 0.46347 0.46436 0.49769 Eigenvalues --- 0.49977 0.52847 0.54819 0.61832 0.66952 Eigenvalues --- 2.90808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-6.77116727D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -4.18D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2187053119D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 3.06D-03 Info= 0 Equed=N FErr= 3.77D-14 BErr= 5.65D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.50223 -0.76795 -0.73428 Iteration 1 RMS(Cart)= 0.07927333 RMS(Int)= 0.00113908 Iteration 2 RMS(Cart)= 0.00344820 RMS(Int)= 0.00005760 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00005757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005757 ITry= 1 IFail=0 DXMaxC= 4.15D-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 4.75450 -0.00008 -0.00248 0.00003 -0.00245 4.75205 R2 4.73379 -0.00067 0.01133 -0.01465 -0.00332 4.73047 R3 3.62622 -0.00054 0.00716 -0.00620 0.00089 3.62711 R4 3.62959 0.00016 0.00086 -0.00764 -0.00686 3.62274 R5 4.73805 -0.00020 0.01472 -0.01042 0.00431 4.74236 R6 4.73840 0.00009 0.00400 -0.00134 0.00265 4.74105 R7 3.64903 -0.00037 0.01202 -0.00414 0.00788 3.65691 R8 3.63643 0.00007 -0.01123 -0.00302 -0.01423 3.62220 R9 2.62438 -0.00040 0.00429 -0.00334 0.00095 2.62534 R10 2.71191 0.00019 0.00641 -0.00522 0.00120 2.71311 R11 2.67896 0.00038 0.00426 -0.00277 0.00149 2.68045 R12 2.04587 -0.00042 0.00552 -0.00408 0.00144 2.04731 R13 2.65249 -0.00031 0.00212 -0.00175 0.00037 2.65286 R14 2.05063 0.00002 0.00065 -0.00058 0.00007 2.05070 R15 2.59006 -0.00037 -0.00073 0.00015 -0.00058 2.58948 R16 2.05132 -0.00006 0.00137 -0.00100 0.00037 2.05170 R17 2.67949 0.00000 0.00071 -0.00055 0.00016 2.67965 R18 2.67824 0.00012 0.00052 -0.00057 -0.00006 2.67818 R19 2.73383 0.00033 -0.00123 0.00207 0.00084 2.73467 R20 2.05142 -0.00008 0.00142 -0.00109 0.00033 2.05175 R21 2.58914 -0.00031 0.00001 -0.00009 -0.00008 2.58906 R22 2.05062 0.00001 0.00083 -0.00069 0.00013 2.05075 R23 2.65270 -0.00010 0.00049 -0.00085 -0.00035 2.65235 R24 2.04833 0.00010 0.00055 -0.00024 0.00031 2.04864 R25 2.62782 -0.00034 0.00075 -0.00078 -0.00003 2.62779 R26 2.71473 0.00052 0.00537 -0.00333 0.00204 2.71677 R27 2.69313 0.00002 0.00053 -0.00115 -0.00062 2.69252 R28 2.91285 0.00116 -0.00657 0.00659 0.00002 2.91287 R29 2.59443 0.00001 0.00625 -0.00864 -0.00229 2.59214 R30 2.52716 0.00104 0.00258 0.00041 0.00310 2.53026 R31 2.92543 0.00014 -0.00068 -0.00066 -0.00134 2.92409 R32 2.91921 -0.00014 0.00362 -0.00222 0.00141 2.92062 R33 2.91174 -0.00039 0.00213 -0.00200 0.00013 2.91187 R34 2.05895 -0.00023 0.00552 -0.00443 0.00109 2.06004 R35 2.05784 -0.00059 0.00305 -0.00303 0.00002 2.05786 R36 2.06665 0.00010 0.00037 -0.00007 0.00030 2.06695 R37 2.06811 -0.00007 0.00062 -0.00051 0.00011 2.06821 R38 2.06237 -0.00032 0.00211 -0.00154 0.00057 2.06294 R39 2.06255 -0.00036 0.00335 -0.00342 -0.00007 2.06248 R40 2.05863 -0.00023 0.00175 -0.00164 0.00011 2.05874 R41 2.06372 -0.00016 0.00149 -0.00163 -0.00014 2.06358 R42 2.06565 0.00011 -0.00012 0.00015 0.00003 2.06568 R43 2.66996 -0.00004 0.00173 -0.00120 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3.12686 -0.00002 0.00001 -0.00118 -0.00118 3.12568 D49 0.00479 -0.00005 -0.00158 0.00144 -0.00013 0.00466 D50 3.13935 -0.00001 -0.00189 0.00390 0.00201 3.14136 D51 3.13638 -0.00006 0.00129 -0.00143 -0.00015 3.13623 D52 -0.01225 -0.00003 0.00098 0.00103 0.00200 -0.01025 D53 0.01619 0.00011 -0.00183 0.00427 0.00245 0.01864 D54 -3.13658 0.00011 0.00320 -0.00162 0.00159 -3.13499 D55 -3.11511 0.00013 -0.00477 0.00723 0.00247 -3.11264 D56 0.01530 0.00012 0.00026 0.00133 0.00161 0.01691 D57 -3.12308 -0.00001 0.00085 -0.00357 -0.00272 -3.12580 D58 -0.01515 -0.00004 -0.00251 0.00010 -0.00241 -0.01757 D59 0.01128 0.00002 0.00054 -0.00105 -0.00051 0.01077 D60 3.11921 -0.00001 -0.00282 0.00262 -0.00020 3.11901 D61 -3.05255 0.00004 0.00746 -0.00713 0.00036 -3.05220 D62 0.04085 0.00000 0.00276 -0.00369 -0.00093 0.03992 D63 0.05588 0.00001 0.00413 -0.00350 0.00064 0.05652 D64 -3.13390 -0.00003 -0.00057 -0.00007 -0.00064 -3.13454 D65 -0.03732 0.00010 -0.00148 0.00609 0.00461 -0.03271 D66 -3.09491 0.00013 0.00059 -0.00580 -0.00516 -3.10007 D67 3.05611 0.00007 -0.00614 0.00962 0.00347 3.05958 D68 -0.00148 0.00010 -0.00407 -0.00227 -0.00630 -0.00778 D69 3.13792 -0.00018 0.00553 -0.01132 -0.00579 3.13213 D70 0.00873 -0.00016 0.00001 -0.00479 -0.00477 0.00396 D71 -0.09390 -0.00037 0.00312 0.00076 0.00392 -0.08998 D72 3.06010 -0.00036 -0.00240 0.00729 0.00493 3.06503 D73 1.39727 -0.00039 -0.06309 0.00582 -0.05726 1.34001 D74 -0.56962 0.00003 -0.07370 0.00320 -0.07050 -0.64013 D75 -1.65634 -0.00028 -0.06097 -0.00612 -0.06708 -1.72343 D76 2.65995 0.00013 -0.07158 -0.00874 -0.08032 2.57962 D77 -2.20581 0.00077 -0.02235 0.00724 -0.01508 -2.22089 D78 2.01216 0.00039 -0.02356 0.00414 -0.01938 1.99278 D79 -0.13682 0.00026 -0.01437 0.00224 -0.01212 -0.14893 D80 0.83496 0.00044 -0.00038 -0.00574 -0.00614 0.82882 D81 -1.23025 0.00006 -0.00160 -0.00883 -0.01044 -1.24069 D82 2.90396 -0.00007 0.00759 -0.01073 -0.00317 2.90078 D83 3.08176 -0.00010 0.02047 -0.00985 0.01069 3.09245 D84 -0.91397 -0.00100 0.02985 -0.00181 0.02807 -0.88590 D85 0.02574 0.00001 0.00225 0.00086 0.00316 0.02890 D86 2.31319 -0.00088 0.01163 0.00890 0.02054 2.33374 D87 -3.07996 0.00035 -0.02158 0.01061 -0.01095 -3.09091 D88 0.07526 0.00022 -0.02914 0.00849 -0.02066 0.05460 D89 -0.02572 -0.00001 -0.00230 -0.00087 -0.00321 -0.02894 D90 3.12950 -0.00014 -0.00986 -0.00298 -0.01293 3.11658 D91 0.97505 -0.00031 0.00494 -0.01733 -0.01239 0.96266 D92 -1.16992 -0.00039 0.00491 -0.01768 -0.01277 -1.18269 D93 3.04031 -0.00039 0.00571 -0.01855 -0.01285 3.02747 D94 3.09438 0.00028 -0.00024 -0.01018 -0.01042 3.08396 D95 0.94940 0.00020 -0.00026 -0.01053 -0.01080 0.93861 D96 -1.12354 0.00019 0.00053 -0.01141 -0.01088 -1.13442 D97 -1.13014 -0.00001 0.00493 -0.01716 -0.01223 -1.14237 D98 3.00807 -0.00009 0.00490 -0.01751 -0.01261 2.99546 D99 0.93513 -0.00009 0.00570 -0.01838 -0.01269 0.92244 D100 3.11895 0.00025 0.03310 -0.00882 0.02427 -3.13997 D101 1.05747 0.00033 0.03413 -0.00776 0.02637 1.08384 D102 -1.09473 0.00019 0.03659 -0.01001 0.02657 -1.06816 D103 1.03510 -0.00051 0.03380 -0.01759 0.01621 1.05131 D104 -1.02638 -0.00043 0.03483 -0.01653 0.01831 -1.00807 D105 3.10461 -0.00057 0.03729 -0.01878 0.01851 3.12312 D106 -1.00147 0.00021 0.02227 -0.00614 0.01613 -0.98534 D107 -3.06295 0.00029 0.02330 -0.00508 0.01823 -3.04472 D108 1.06803 0.00015 0.02576 -0.00733 0.01844 1.08647 D109 1.20473 0.00002 -0.03910 0.01942 -0.01967 1.18506 D110 -0.92688 -0.00006 -0.04233 0.01993 -0.02240 -0.94928 D111 -2.98947 0.00003 -0.03885 0.01922 -0.01963 -3.00909 D112 -2.99745 0.00020 -0.03585 0.02310 -0.01276 -3.01021 D113 1.15412 0.00011 -0.03908 0.02361 -0.01548 1.13864 D114 -0.90846 0.00020 -0.03561 0.02290 -0.01271 -0.92118 D115 -0.96820 -0.00024 -0.02711 0.01449 -0.01263 -0.98082 D116 -3.09981 -0.00033 -0.03034 0.01499 -0.01535 -3.11516 D117 1.12079 -0.00024 -0.02686 0.01428 -0.01258 1.10821 D118 0.07509 0.00024 -0.00793 0.00979 0.00187 0.07696 D119 -3.01873 0.00037 -0.00078 0.00789 0.00713 -3.01160 D120 3.12128 -0.00011 0.00783 -0.00674 0.00106 3.12234 D121 0.02746 0.00002 0.01497 -0.00863 0.00632 0.03378 D122 -0.07117 -0.00021 0.00966 -0.00857 0.00109 -0.07008 D123 3.06584 -0.00014 0.02052 -0.01023 0.01032 3.07616 D124 -3.11368 0.00005 -0.00626 0.00782 0.00152 -3.11215 D125 0.02333 0.00012 0.00459 0.00616 0.01075 0.03408 D126 -1.55391 0.00039 -0.00498 0.00469 -0.00029 -1.55420 D127 1.56730 0.00061 0.00638 0.00788 0.01425 1.58155 D128 1.49233 0.00010 0.01041 -0.01130 -0.00089 1.49144 D129 -1.66965 0.00032 0.02176 -0.00812 0.01365 -1.65600 D130 3.12961 -0.00004 0.00293 -0.00287 0.00007 3.12968 D131 -0.02938 -0.00011 0.00230 -0.00474 -0.00245 -0.03183 D132 -0.05897 -0.00015 -0.00401 -0.00100 -0.00501 -0.06398 D133 3.06522 -0.00022 -0.00465 -0.00287 -0.00752 3.05770 D134 -1.00433 -0.00001 -0.02670 -0.00377 -0.03046 -1.03480 D135 -3.10913 -0.00006 -0.02488 -0.00428 -0.02916 -3.13829 D136 1.08462 0.00000 -0.02466 -0.00356 -0.02822 1.05639 D137 2.18576 0.00012 -0.01952 -0.00563 -0.02515 2.16061 D138 0.08097 0.00007 -0.01770 -0.00615 -0.02385 0.05711 D139 -2.00847 0.00013 -0.01748 -0.00543 -0.02291 -2.03138 D140 3.14117 0.00003 0.00133 0.00066 0.00200 -3.14001 D141 -0.01848 -0.00004 0.00125 -0.00126 0.00000 -0.01848 D142 -0.01802 -0.00004 0.00071 -0.00124 -0.00053 -0.01855 D143 3.10552 -0.00011 0.00063 -0.00317 -0.00253 3.10298 D144 -3.11532 0.00006 -0.00372 0.00385 0.00014 -3.11518 D145 0.02247 0.00009 0.00054 0.00260 0.00315 0.02562 D146 0.00819 -0.00001 -0.00379 0.00192 -0.00187 0.00633 D147 -3.13720 0.00002 0.00047 0.00067 0.00115 -3.13605 D148 0.02177 0.00003 -0.00586 0.00223 -0.00365 0.01812 D149 -3.11541 -0.00003 -0.01641 0.00386 -0.01253 -3.12795 D150 -3.12357 0.00006 -0.00167 0.00100 -0.00068 -3.12425 D151 0.02243 -0.00000 -0.01222 0.00263 -0.00956 0.01287 D152 2.23498 -0.00012 -0.05688 -0.01075 -0.06763 2.16736 D153 0.12200 -0.00010 -0.05096 -0.01266 -0.06362 0.05838 D154 -1.96919 -0.00009 -0.05887 -0.00940 -0.06828 -2.03748 D155 -0.91123 -0.00005 -0.04588 -0.01244 -0.05832 -0.96955 D156 -3.02422 -0.00003 -0.03997 -0.01435 -0.05432 -3.07853 D157 1.16777 -0.00002 -0.04788 -0.01109 -0.05897 1.10880 D158 0.02056 -0.00024 0.03460 -0.01777 0.01665 0.03721 D159 2.34366 -0.00092 0.05464 -0.01454 0.03995 2.38361 D160 3.09558 0.00018 0.02746 0.00193 0.02931 3.12489 D161 -0.86451 -0.00050 0.04750 0.00516 0.05261 -0.81190 D162 -0.02063 0.00024 -0.03470 0.01784 -0.01693 -0.03755 D163 -3.12664 0.00036 -0.02345 0.02861 0.00517 -3.12147 D164 -3.09616 -0.00017 -0.02828 -0.00168 -0.03005 -3.12621 D165 0.08101 -0.00005 -0.01703 0.00908 -0.00795 0.07306 D166 2.59237 -0.00042 -0.08349 -0.02145 -0.10496 2.48742 D167 0.43284 -0.00029 -0.07904 -0.02228 -0.10133 0.33150 D168 -1.63290 -0.00043 -0.08806 -0.02259 -0.11067 -1.74357 D169 -0.62439 0.00007 -0.09160 0.00124 -0.09035 -0.71474 D170 -2.78393 0.00020 -0.08716 0.00041 -0.08673 -2.87066 D171 1.43352 0.00006 -0.09617 0.00010 -0.09606 1.33746 D172 1.63840 -0.00030 -0.02918 -0.01182 -0.04100 1.59740 D173 -1.45016 -0.00043 -0.01619 -0.02421 -0.04040 -1.49056 D174 -1.56353 -0.00051 -0.04756 -0.03085 -0.07842 -1.64195 D175 1.63109 -0.00064 -0.03457 -0.04324 -0.07781 1.55328 D176 0.07179 -0.00009 0.02576 -0.01008 0.01573 0.08752 D177 -3.08802 -0.00010 0.01739 -0.01182 0.00559 -3.08242 D178 -3.12516 0.00007 0.01216 0.00303 0.01520 -3.10996 D179 -0.00179 0.00006 0.00379 0.00129 0.00506 0.00328 D180 3.09354 0.00009 -0.01912 0.01316 -0.00592 3.08762 D181 -0.04655 -0.00004 -0.01915 0.00548 -0.01363 -0.06018 D182 0.00496 -0.00003 -0.00630 0.00096 -0.00534 -0.00038 D183 -3.13513 -0.00016 -0.00633 -0.00671 -0.01305 3.13501 D184 1.35309 0.00008 0.04785 0.00869 0.05654 1.40963 D185 -0.73552 0.00012 0.04633 0.01011 0.05645 -0.67907 D186 -2.84987 0.00007 0.04409 0.00917 0.05327 -2.79660 D187 -1.76994 0.00009 0.05634 0.01049 0.06682 -1.70312 D188 2.42463 0.00014 0.05482 0.01191 0.06673 2.49136 D189 0.31028 0.00008 0.05258 0.01097 0.06355 0.37384 D190 3.13706 -0.00001 0.00011 -0.00033 -0.00023 3.13683 D191 -0.00068 -0.00003 0.00071 -0.00197 -0.00126 -0.00194 D192 -0.02242 -0.00003 -0.00802 -0.00210 -0.01010 -0.03252 D193 3.12302 -0.00005 -0.00742 -0.00374 -0.01113 3.11189 D194 3.13726 0.00001 -0.00490 0.00275 -0.00215 3.13511 D195 -0.00013 -0.00001 -0.00254 0.00037 -0.00218 -0.00230 D196 -0.00043 -0.00001 -0.00430 0.00110 -0.00320 -0.00362 D197 -3.13781 -0.00004 -0.00194 -0.00129 -0.00322 -3.14103 D198 3.14051 0.00004 -0.00038 0.00160 0.00122 -3.14145 D199 0.00343 0.00004 -0.00010 0.00200 0.00190 0.00533 D200 0.00312 0.00002 0.00197 -0.00078 0.00120 0.00432 D201 -3.13395 0.00002 0.00226 -0.00039 0.00187 -3.13208 D202 -0.00576 -0.00002 0.00441 -0.00263 0.00179 -0.00398 D203 3.13434 0.00011 0.00443 0.00498 0.00943 -3.13941 D204 3.14029 -0.00002 0.00469 -0.00224 0.00245 -3.14044 D205 -0.00279 0.00011 0.00472 0.00537 0.01010 0.00731 D206 -1.01437 -0.00010 -0.08191 -0.00020 -0.08209 -1.09646 D207 -3.10755 -0.00005 -0.07133 -0.00240 -0.07374 3.10190 D208 1.07093 0.00000 -0.07925 0.00046 -0.07880 0.99213 D209 2.12875 -0.00024 -0.08194 -0.00801 -0.08994 2.03882 D210 0.03557 -0.00019 -0.07137 -0.01021 -0.08158 -0.04601 D211 -2.06913 -0.00013 -0.07928 -0.00735 -0.08664 -2.15578 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.415008 0.001800 NO RMS Displacement 0.079768 0.001200 NO Predicted change in Energy=-3.995592D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:08:51 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.87D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.172337 -0.158611 -1.117411 2 13 0 2.381949 0.007512 0.917556 3 6 0 -1.200440 2.369046 0.091797 4 6 0 -2.329820 3.147702 0.311483 5 1 0 -3.261775 2.644170 0.538749 6 6 0 -2.317906 4.546455 0.192791 7 1 0 -3.221277 5.112435 0.395796 8 6 0 -1.169805 5.170550 -0.219603 9 1 0 -1.132524 6.248713 -0.341840 10 6 0 -0.008640 4.419024 -0.532098 11 6 0 1.125940 5.115936 -1.017478 12 1 0 1.061939 6.194346 -1.125956 13 6 0 2.275497 4.441709 -1.335335 14 1 0 3.153719 4.968857 -1.693838 15 6 0 2.325444 3.050730 -1.154595 16 1 0 3.263826 2.536368 -1.328167 17 6 0 1.238339 2.308185 -0.706809 18 6 0 0.012735 2.980947 -0.371950 19 6 0 -2.166797 0.410992 1.173462 20 6 0 -2.105039 0.752973 2.675200 21 6 0 -1.963777 -0.553393 3.492380 22 1 0 -1.105811 -1.143078 3.169050 23 1 0 -2.859577 -1.170350 3.439804 24 1 0 -1.804268 -0.279275 4.539172 25 6 0 -3.391901 1.457496 3.161293 26 1 0 -3.280645 1.671877 4.228759 27 1 0 -4.265782 0.813941 3.043423 28 1 0 -3.566666 2.405897 2.650231 29 6 0 -0.882893 1.638141 2.986962 30 1 0 -0.960834 2.635663 2.555982 31 1 0 0.042547 1.180241 2.631508 32 1 0 -0.797669 1.745195 4.071473 33 6 0 -3.903886 -1.410073 1.164700 34 6 0 -5.244927 -0.965454 1.195302 35 6 0 -6.216653 -1.821677 1.718914 36 1 0 -7.248510 -1.484558 1.757033 37 6 0 -5.883232 -3.099024 2.166038 38 1 0 -6.651041 -3.752584 2.568977 39 6 0 -4.569036 -3.540421 2.071568 40 1 0 -4.307334 -4.544130 2.395688 41 6 0 -3.558677 -2.714471 1.561560 42 6 0 -5.649827 0.368007 0.619469 43 1 0 -5.133397 1.207539 1.091480 44 1 0 -6.723694 0.526906 0.743963 45 1 0 -5.424229 0.420184 -0.450183 46 6 0 -2.154577 -3.249712 1.465012 47 1 0 -1.807269 -3.610047 2.439007 48 1 0 -1.444085 -2.505230 1.115315 49 1 0 -2.112861 -4.092931 0.767613 50 6 0 2.279521 0.262266 -1.403396 51 53 0 -3.486709 1.199377 -2.776294 52 53 0 -0.996078 -2.111858 -2.150632 53 53 0 1.478121 -1.976502 2.160382 54 53 0 3.597562 1.667316 2.353416 55 7 0 -1.361569 0.964840 0.210952 56 7 0 -2.929612 -0.530626 0.604010 57 7 0 1.461569 0.912891 -0.523975 58 7 0 3.104186 -0.563979 -0.763466 59 6 0 2.222667 0.390871 -2.892217 60 1 0 3.226267 0.374708 -3.322862 61 1 0 1.692741 1.293380 -3.192541 62 1 0 1.678217 -0.480753 -3.275308 63 6 0 4.106924 -1.382547 -1.369557 64 6 0 3.847883 -2.718125 -1.722683 65 6 0 2.479933 -3.324899 -1.586863 66 6 0 4.900491 -3.479232 -2.245888 67 1 0 4.711130 -4.513798 -2.517545 68 6 0 6.169614 -2.936020 -2.416946 69 1 0 6.973695 -3.545210 -2.818774 70 6 0 6.407089 -1.609290 -2.066404 71 1 0 7.395745 -1.178916 -2.197551 72 6 0 5.386763 -0.814123 -1.537291 73 6 0 5.656507 0.620665 -1.164815 74 1 0 5.059519 1.312223 -1.770462 75 1 0 6.707773 0.869907 -1.326254 76 1 0 5.413583 0.827586 -0.117807 77 1 0 1.845707 -3.047112 -2.435064 78 1 0 1.966791 -2.994692 -0.682860 79 1 0 2.540485 -4.416033 -1.568764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0549170 0.0347972 0.0332510 Leave Link 202 at Sun Oct 29 06:08:52 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5513.8739486507 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2604844483 Hartrees. Nuclear repulsion after empirical dispersion term = 5513.6134642024 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:08:52 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28934 LenP2D= 84765. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 776 780 781 782 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:08:55 2023, MaxMem= 1073741824 cpu: 24.3 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:08:55 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999880 -0.009955 -0.011821 -0.001277 Ang= -1.78 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97642691700 Leave Link 401 at Sun Oct 29 06:09:03 2023, MaxMem= 1073741824 cpu: 67.4 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25713783084 DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25713783084 IErMin= 1 ErrMin= 4.94D-03 ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.536 Goal= None Shift= 0.000 GapD= 0.536 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.88D-04 MaxDP=1.09D-02 OVMax= 2.40D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.88D-04 CP: 9.99D-01 E= -2029.28091690055 Delta-E= -0.023779069707 Rises=F Damp=F DIIS: error= 6.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28091690055 IErMin= 2 ErrMin= 6.92D-04 ErrMax= 6.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.92D-03 Coeff-Com: -0.676D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.672D-01 0.107D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=5.58D-05 MaxDP=3.58D-03 DE=-2.38D-02 OVMax= 7.42D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.22D-05 CP: 9.99D-01 1.07D+00 E= -2029.28081718539 Delta-E= 0.000099715154 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28091690055 IErMin= 2 ErrMin= 6.92D-04 ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.540D-01 0.731D+00 0.323D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: -0.148D-01 0.622D+00 0.393D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=3.86D-03 DE= 9.97D-05 OVMax= 7.48D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.29D-05 CP: 9.99D-01 1.08D+00 3.19D-01 E= -2029.28121476132 Delta-E= -0.000397575931 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28121476132 IErMin= 4 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 Coeff-Com: -0.145D-01 0.153D+00 0.303D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.225D+00 0.775D+00 Coeff: -0.144D-01 0.153D+00 0.302D+00 0.559D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.12D-03 DE=-3.98D-04 OVMax= 3.36D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.77D-06 CP: 9.99D-01 1.08D+00 5.24D-01 6.57D-01 E= -2029.28130454281 Delta-E= -0.000089781488 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28130454281 IErMin= 5 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02-0.725D-02 0.159D+00 0.384D+00 0.466D+00 Coeff: -0.176D-02-0.725D-02 0.159D+00 0.384D+00 0.466D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=3.87D-04 DE=-8.98D-05 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28123450735 Delta-E= 0.000070035465 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28123450735 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=3.87D-04 DE= 7.00D-05 OVMax= 8.88D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -2029.28125661684 Delta-E= -0.000022109494 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28125661684 IErMin= 2 ErrMin= 5.97D-05 ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 2.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-01 0.903D+00 Coeff: 0.968D-01 0.903D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=5.44D-04 DE=-2.21D-05 OVMax= 1.93D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.78D-06 CP: 1.00D+00 1.01D+00 E= -2029.28124876534 Delta-E= 0.000007851501 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28125661684 IErMin= 2 ErrMin= 5.97D-05 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-06 BMatP= 2.05D-06 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-01 Coeff-Com: -0.334D-02 0.681D+00 0.322D+00 Coeff-En: 0.000D+00 0.753D+00 0.247D+00 Coeff: -0.157D-02 0.719D+00 0.283D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=3.31D-04 DE= 7.85D-06 OVMax= 1.17D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.30D-07 CP: 1.00D+00 1.01D+00 4.13D-01 E= -2029.28125868306 Delta-E= -0.000009917721 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28125868306 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.436D+00 0.155D+00 0.413D+00 Coeff: -0.373D-02 0.436D+00 0.155D+00 0.413D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=5.20D-05 DE=-9.92D-06 OVMax= 1.69D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.01D+00 3.29D-01 6.10D-01 E= -2029.28125889324 Delta-E= -0.000000210179 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28125889324 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.224D+00 0.729D-01 0.267D+00 0.438D+00 Coeff: -0.210D-02 0.224D+00 0.729D-01 0.267D+00 0.438D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=9.96D-06 DE=-2.10D-07 OVMax= 1.56D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.83D-08 CP: 1.00D+00 1.01D+00 3.30D-01 6.15D-01 6.80D-01 E= -2029.28125889793 Delta-E= -0.000000004686 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28125889793 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 4.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-03 0.880D-01 0.276D-01 0.113D+00 0.233D+00 0.538D+00 Coeff: -0.854D-03 0.880D-01 0.276D-01 0.113D+00 0.233D+00 0.538D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.70D-06 DE=-4.69D-09 OVMax= 4.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 1.01D+00 3.30D-01 6.17D-01 7.04D-01 CP: 8.70D-01 E= -2029.28125889808 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28125889808 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.168D-01 0.488D-02 0.249D-01 0.667D-01 0.320D+00 Coeff-Com: 0.567D+00 Coeff: -0.174D-03 0.168D-01 0.488D-02 0.249D-01 0.667D-01 0.320D+00 Coeff: 0.567D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=8.61D-07 DE=-1.49D-10 OVMax= 1.82D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.01D+00 3.29D-01 6.20D-01 7.05D-01 CP: 8.95D-01 7.10D-01 E= -2029.28125889811 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28125889811 IErMin= 8 ErrMin= 3.83D-08 ErrMax= 3.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.248D-02-0.958D-03-0.145D-02 0.600D-02 0.112D+00 Coeff-Com: 0.333D+00 0.554D+00 Coeff: 0.176D-04-0.248D-02-0.958D-03-0.145D-02 0.600D-02 0.112D+00 Coeff: 0.333D+00 0.554D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=3.30D-07 DE=-3.00D-11 OVMax= 4.87D-07 SCF Done: E(RB3LYP) = -2029.28125890 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0225 KE= 1.984566618016D+03 PE=-1.574324640255D+04 EE= 6.215785061438D+03 Leave Link 502 at Sun Oct 29 06:12:49 2023, MaxMem= 1073741824 cpu: 1799.4 elap: 225.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28934 LenP2D= 84765. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:12:51 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:12:51 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:14:18 2023, MaxMem= 1073741824 cpu: 692.7 elap: 86.7 (Enter /opt/g16/l716.exe) Dipole =-9.48432586D-02 7.53582962D-01 2.93051493D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000816813 0.000924472 0.000588807 2 13 0.001639915 -0.000474483 -0.000162935 3 6 0.000160135 0.000924464 0.000572493 4 6 -0.000504936 -0.000257740 0.000177194 5 1 -0.000448200 0.000204231 -0.000530049 6 6 0.000439146 -0.000108013 0.000090440 7 1 -0.000002443 -0.000027092 0.000042544 8 6 -0.000105272 0.000268857 0.000019082 9 1 0.000066237 -0.000156865 -0.000074195 10 6 0.000100351 -0.000111823 -0.000083239 11 6 -0.000241689 0.000003835 0.000154494 12 1 0.000026856 -0.000183147 0.000034029 13 6 -0.000259903 0.000436494 -0.000084826 14 1 0.000040134 -0.000011432 -0.000031951 15 6 0.000243070 -0.000474902 -0.000111835 16 1 0.000123656 -0.000061366 0.000088521 17 6 -0.000044118 0.001038283 -0.000493797 18 6 0.000392076 -0.000503538 -0.000034605 19 6 0.000905843 0.000010428 0.000159462 20 6 -0.000078609 0.000996635 0.000598059 21 6 -0.000702377 -0.000598246 -0.000407876 22 1 0.000601495 0.000626669 -0.000076756 23 1 -0.000214652 0.000366503 -0.000047891 24 1 -0.000094327 0.000032035 0.000001157 25 6 0.000065055 -0.000317837 0.000349446 26 1 -0.000152874 -0.000151034 0.000106447 27 1 -0.000144739 0.000415574 0.000133658 28 1 -0.000163998 -0.000142538 0.000073682 29 6 -0.000107020 -0.000041462 -0.000423338 30 1 0.000041427 -0.000353144 -0.000219271 31 1 0.000052853 -0.000028390 0.000151739 32 1 0.000125846 -0.000067787 -0.000122364 33 6 0.000398379 0.000020533 -0.001227070 34 6 -0.000154163 -0.000778243 0.000387044 35 6 -0.000099882 -0.000051725 0.000110796 36 1 -0.000139703 0.000017472 0.000000234 37 6 0.000185162 -0.000117245 0.000007937 38 1 -0.000076362 0.000065888 0.000008321 39 6 -0.000076699 0.000043830 -0.000009469 40 1 -0.000020561 0.000124319 0.000062129 41 6 0.000561972 0.000379220 0.000086822 42 6 0.000019545 0.000387857 0.000095943 43 1 -0.000204731 0.000033318 0.000160225 44 1 -0.000147283 -0.000055989 -0.000067566 45 1 0.000178673 0.000035405 -0.000338376 46 6 -0.000443834 -0.000088840 0.000086419 47 1 -0.000001941 0.000039192 0.000173431 48 1 0.000083576 0.000036424 0.000099956 49 1 0.000044503 0.000172994 -0.000157184 50 6 0.000046357 -0.000761330 -0.001958290 51 53 0.000233387 -0.000237013 0.000105091 52 53 0.000136300 0.000280997 -0.000179319 53 53 -0.000413806 0.000417025 -0.000140319 54 53 -0.000233315 -0.000055401 0.000275103 55 7 -0.000237274 -0.002383373 -0.001156859 56 7 -0.000157518 0.000044131 0.000935830 57 7 -0.001010600 -0.001355265 0.001681183 58 7 0.001251264 0.000419962 0.001423990 59 6 0.000605021 -0.000257497 -0.000212561 60 1 0.000237314 0.000142205 -0.000125287 61 1 -0.000078983 -0.000105956 -0.000172452 62 1 -0.000324847 0.000527557 -0.000375206 63 6 -0.000819308 0.000193620 -0.000111374 64 6 -0.000246471 0.000464868 -0.000267070 65 6 0.000487733 -0.000254175 -0.000101073 66 6 -0.000254709 0.000176771 0.000083069 67 1 0.000051363 0.000101356 -0.000043658 68 6 0.000070861 -0.000268680 0.000086791 69 1 0.000108416 0.000039063 -0.000012586 70 6 0.000252056 0.000510004 0.000134393 71 1 0.000108826 -0.000034963 -0.000031793 72 6 -0.000215069 -0.000532944 0.000245548 73 6 -0.000043203 0.000439186 -0.000461584 74 1 -0.000076434 0.000290734 0.000130721 75 1 0.000089153 -0.000084872 -0.000184559 76 1 -0.000295328 -0.000165164 0.000532379 77 1 -0.000195294 -0.000106638 -0.000213790 78 1 -0.000109181 -0.000040663 0.000343281 79 1 -0.000015485 0.000154403 -0.000145520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383373 RMS 0.000440251 Leave Link 716 at Sun Oct 29 06:14:18 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293573 RMS 0.000349966 Search for a local minimum. Step number 18 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34997D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -3.64D-04 DEPred=-4.00D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.2000D+00 1.4914D+00 Trust test= 9.11D-01 RLast= 4.97D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00132 0.00271 0.00304 0.00334 0.00744 Eigenvalues --- 0.00892 0.00922 0.00944 0.01039 0.01233 Eigenvalues --- 0.01324 0.01360 0.01446 0.01508 0.01520 Eigenvalues --- 0.01529 0.01560 0.01564 0.01601 0.01650 Eigenvalues --- 0.01673 0.01683 0.01743 0.01751 0.01804 Eigenvalues --- 0.01828 0.01919 0.01933 0.01969 0.02013 Eigenvalues --- 0.02019 0.02031 0.02056 0.02086 0.02092 Eigenvalues --- 0.02094 0.02104 0.02105 0.02124 0.02125 Eigenvalues --- 0.02142 0.02146 0.02154 0.02164 0.02191 Eigenvalues --- 0.02260 0.02291 0.02357 0.02371 0.03749 Eigenvalues --- 0.03798 0.04565 0.05170 0.05204 0.05241 Eigenvalues --- 0.05273 0.05564 0.05736 0.05777 0.05807 Eigenvalues --- 0.05968 0.06084 0.06273 0.07103 0.07111 Eigenvalues --- 0.07143 0.07157 0.07200 0.07288 0.07321 Eigenvalues --- 0.07363 0.07383 0.07400 0.07855 0.07928 Eigenvalues --- 0.08609 0.08749 0.08898 0.09065 0.09606 Eigenvalues --- 0.11008 0.13160 0.13636 0.14422 0.14640 Eigenvalues --- 0.14815 0.15446 0.15917 0.15950 0.15962 Eigenvalues --- 0.15972 0.15985 0.15989 0.15992 0.15993 Eigenvalues --- 0.15995 0.15996 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16012 0.16022 0.16026 0.16051 0.16088 Eigenvalues --- 0.16137 0.16289 0.17436 0.17880 0.18565 Eigenvalues --- 0.19310 0.19666 0.20764 0.21275 0.22051 Eigenvalues --- 0.22081 0.22105 0.22251 0.23281 0.23410 Eigenvalues --- 0.23454 0.23830 0.24137 0.24295 0.24578 Eigenvalues --- 0.24733 0.24842 0.24887 0.24953 0.25030 Eigenvalues --- 0.25080 0.25174 0.25430 0.26058 0.27026 Eigenvalues --- 0.28649 0.28773 0.29319 0.29735 0.31890 Eigenvalues --- 0.32030 0.32574 0.32724 0.32870 0.32978 Eigenvalues --- 0.33080 0.33132 0.33258 0.33304 0.33370 Eigenvalues --- 0.33455 0.33567 0.33670 0.33706 0.33727 Eigenvalues --- 0.33820 0.33910 0.33935 0.33957 0.33981 Eigenvalues --- 0.33997 0.34013 0.34037 0.34047 0.34060 Eigenvalues --- 0.34158 0.34271 0.34444 0.34683 0.34793 Eigenvalues --- 0.34817 0.34820 0.34823 0.34924 0.34950 Eigenvalues --- 0.34967 0.34977 0.35028 0.35060 0.35086 Eigenvalues --- 0.35395 0.35765 0.37126 0.37247 0.38059 Eigenvalues --- 0.39461 0.39855 0.40099 0.40268 0.40534 Eigenvalues --- 0.40683 0.41000 0.41129 0.41305 0.41752 Eigenvalues --- 0.42202 0.42629 0.42868 0.43451 0.44377 Eigenvalues --- 0.45065 0.45208 0.45236 0.45303 0.45674 Eigenvalues --- 0.46094 0.46239 0.46339 0.46377 0.49753 Eigenvalues --- 0.49981 0.52866 0.54926 0.61652 0.66563 Eigenvalues --- 2.90333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-3.38701367D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -3.64D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9463995748D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 3.74D-04 Info= 0 Equed=N FErr= 1.42D-13 BErr= 3.77D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.31615 -0.26734 0.15607 -0.20488 Iteration 1 RMS(Cart)= 0.03800573 RMS(Int)= 0.00030684 Iteration 2 RMS(Cart)= 0.00071597 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001873 ITry= 1 IFail=0 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75205 0.00005 -0.00061 0.00028 -0.00033 4.75172 R2 4.73047 -0.00036 0.00176 -0.00140 0.00036 4.73083 R3 3.62711 -0.00050 0.00121 -0.00055 0.00064 3.62775 R4 3.62274 0.00042 -0.00021 0.00162 0.00139 3.62413 R5 4.74236 -0.00044 0.00453 -0.00411 0.00042 4.74278 R6 4.74105 -0.00011 0.00147 -0.00086 0.00061 4.74166 R7 3.65691 -0.00053 0.00370 -0.00133 0.00235 3.65926 R8 3.62220 0.00065 -0.00439 0.00424 -0.00013 3.62207 R9 2.62534 -0.00057 0.00105 -0.00153 -0.00048 2.62486 R10 2.71311 -0.00107 0.00150 -0.00312 -0.00162 2.71149 R11 2.68045 0.00025 0.00142 0.00112 0.00254 2.68299 R12 2.04731 -0.00043 0.00112 -0.00156 -0.00044 2.04687 R13 2.65286 -0.00021 0.00055 -0.00019 0.00036 2.65322 R14 2.05070 -0.00002 0.00019 -0.00017 0.00002 2.05072 R15 2.58948 -0.00003 -0.00035 0.00043 0.00008 2.58956 R16 2.05170 -0.00016 0.00036 -0.00048 -0.00013 2.05157 R17 2.67965 0.00008 0.00019 0.00017 0.00035 2.68000 R18 2.67818 0.00017 0.00019 0.00030 0.00048 2.67867 R19 2.73467 0.00018 -0.00020 -0.00006 -0.00026 2.73441 R20 2.05175 -0.00018 0.00036 -0.00052 -0.00016 2.05159 R21 2.58906 -0.00024 -0.00007 0.00016 0.00009 2.58915 R22 2.05075 -0.00005 0.00022 -0.00022 -0.00000 2.05075 R23 2.65235 0.00013 0.00013 0.00037 0.00050 2.65285 R24 2.04864 -0.00007 0.00034 -0.00057 -0.00022 2.04841 R25 2.62779 -0.00026 -0.00001 -0.00049 -0.00050 2.62730 R26 2.71677 -0.00059 0.00169 -0.00300 -0.00131 2.71546 R27 2.69252 0.00053 0.00014 0.00068 0.00082 2.69333 R28 2.91287 -0.00002 -0.00078 -0.00022 -0.00100 2.91187 R29 2.59214 -0.00123 0.00202 -0.00393 -0.00188 2.59026 R30 2.53026 0.00002 0.00124 -0.00139 -0.00011 2.53015 R31 2.92409 -0.00009 -0.00048 0.00019 -0.00029 2.92380 R32 2.92062 -0.00059 0.00104 -0.00126 -0.00022 2.92040 R33 2.91187 -0.00018 0.00035 -0.00039 -0.00004 2.91183 R34 2.06004 -0.00084 0.00120 -0.00171 -0.00051 2.05953 R35 2.05786 -0.00039 0.00052 -0.00091 -0.00040 2.05746 R36 2.06695 0.00001 0.00017 -0.00008 0.00009 2.06704 R37 2.06821 -0.00013 0.00015 -0.00038 -0.00023 2.06799 R38 2.06294 -0.00033 0.00051 -0.00082 -0.00031 2.06263 R39 2.06248 -0.00011 0.00052 -0.00070 -0.00018 2.06230 R40 2.05874 -0.00041 0.00041 -0.00112 -0.00071 2.05802 R41 2.06358 0.00000 0.00024 -0.00010 0.00014 2.06372 R42 2.06568 0.00012 0.00001 0.00022 0.00023 2.06591 R43 2.67048 -0.00058 0.00031 -0.00126 -0.00094 2.66954 R44 2.65782 -0.00080 0.00096 -0.00209 -0.00112 2.65670 R45 2.69709 0.00006 -0.00005 0.00038 0.00033 2.69742 R46 2.63990 -0.00011 0.00033 -0.00023 0.00010 2.64000 R47 2.84944 0.00027 -0.00059 0.00118 0.00059 2.85004 R48 2.05262 -0.00013 0.00023 -0.00036 -0.00013 2.05249 R49 2.63392 0.00002 0.00010 -0.00003 0.00006 2.63398 R50 2.05193 -0.00010 0.00026 -0.00035 -0.00009 2.05183 R51 2.62588 0.00004 0.00005 0.00008 0.00013 2.62601 R52 2.05361 -0.00013 0.00028 -0.00039 -0.00011 2.05350 R53 2.64773 -0.00016 0.00039 -0.00046 -0.00007 2.64766 R54 2.84547 0.00023 -0.00060 0.00054 -0.00006 2.84541 R55 2.06518 0.00003 0.00026 -0.00008 0.00018 2.06536 R56 2.06486 -0.00015 0.00030 -0.00048 -0.00017 2.06468 R57 2.06817 -0.00037 0.00059 -0.00127 -0.00068 2.06749 R58 2.06934 -0.00017 0.00034 -0.00053 -0.00019 2.06915 R59 2.05393 -0.00001 0.00077 -0.00032 0.00045 2.05438 R60 2.06934 -0.00024 0.00043 -0.00088 -0.00044 2.06889 R61 2.58122 -0.00229 0.00172 -0.00550 -0.00379 2.57743 R62 2.51572 -0.00161 0.00316 -0.00355 -0.00037 2.51535 R63 2.82598 -0.00087 0.00163 -0.00193 -0.00030 2.82569 R64 2.70098 0.00031 -0.00045 0.00083 0.00039 2.70136 R65 2.06398 -0.00026 0.00061 -0.00087 -0.00026 2.06372 R66 2.05758 -0.00018 0.00062 -0.00066 -0.00004 2.05754 R67 2.07260 -0.00072 0.00106 -0.00248 -0.00143 2.07118 R68 2.65610 -0.00037 0.00028 -0.00088 -0.00060 2.65551 R69 2.66527 0.00041 0.00067 0.00115 0.00182 2.66709 R70 2.83957 0.00026 -0.00068 0.00148 0.00079 2.84036 R71 2.64630 -0.00008 0.00063 -0.00035 0.00028 2.64658 R72 2.06910 -0.00030 0.00052 -0.00070 -0.00018 2.06892 R73 2.06108 -0.00034 0.00032 -0.00125 -0.00093 2.06015 R74 2.06540 -0.00015 0.00042 -0.00049 -0.00007 2.06533 R75 2.05275 -0.00010 0.00027 -0.00031 -0.00005 2.05271 R76 2.62870 -0.00033 0.00011 -0.00072 -0.00062 2.62808 R77 2.05201 -0.00011 0.00028 -0.00038 -0.00010 2.05191 R78 2.63174 0.00004 0.00021 -0.00008 0.00012 2.63186 R79 2.05265 -0.00012 0.00023 -0.00033 -0.00010 2.05255 R80 2.64110 -0.00040 0.00014 -0.00080 -0.00066 2.64045 R81 2.84723 0.00049 -0.00021 0.00153 0.00133 2.84856 R82 2.07135 0.00023 0.00083 0.00013 0.00096 2.07231 R83 2.06434 -0.00012 0.00026 -0.00038 -0.00012 2.06422 R84 2.06841 -0.00062 0.00067 -0.00190 -0.00122 2.06719 A1 1.97653 -0.00015 0.00386 -0.00029 0.00349 1.98002 A2 1.94040 0.00060 0.00707 0.00619 0.01333 1.95373 A3 2.08367 -0.00020 -0.00436 -0.00342 -0.00780 2.07587 A4 2.14585 -0.00010 -0.01753 -0.00265 -0.02008 2.12577 A5 1.98758 0.00027 0.00738 0.00078 0.00830 1.99588 A6 1.22281 -0.00052 0.00050 -0.00140 -0.00087 1.22194 A7 1.99776 -0.00025 -0.00322 -0.00264 -0.00583 1.99192 A8 2.17426 0.00099 0.00128 0.00283 0.00406 2.17833 A9 1.91168 0.00095 0.00319 0.00694 0.01010 1.92177 A10 1.92543 -0.00026 0.00142 -0.00031 0.00114 1.92658 A11 2.11368 -0.00086 -0.00167 -0.00500 -0.00665 2.10702 A12 1.22962 -0.00074 0.00052 -0.00138 -0.00088 1.22874 A13 2.09339 0.00005 0.00094 -0.00054 0.00039 2.09378 A14 2.03670 -0.00047 -0.00173 0.00195 0.00020 2.03690 A15 2.14724 0.00042 0.00098 -0.00062 0.00034 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0.00963 0.00280 2.16341 D138 0.05711 0.00002 -0.00638 0.00838 0.00199 0.05911 D139 -2.03138 0.00002 -0.00621 0.00877 0.00256 -2.02883 D140 -3.14001 -0.00001 0.00055 -0.00007 0.00047 -3.13954 D141 -0.01848 0.00000 0.00014 0.00106 0.00121 -0.01727 D142 -0.01855 0.00002 0.00004 0.00059 0.00063 -0.01792 D143 3.10298 0.00003 -0.00036 0.00173 0.00136 3.10434 D144 -3.11518 0.00003 -0.00069 0.00033 -0.00036 -3.11554 D145 0.02562 -0.00001 0.00071 -0.00055 0.00017 0.02579 D146 0.00633 0.00005 -0.00109 0.00147 0.00038 0.00671 D147 -3.13605 0.00000 0.00031 0.00059 0.00090 -3.13515 D148 0.01812 0.00003 -0.00166 0.00032 -0.00134 0.01677 D149 -3.12795 0.00010 -0.00554 0.00144 -0.00409 -3.13203 D150 -3.12425 -0.00001 -0.00028 -0.00055 -0.00083 -3.12508 D151 0.01287 0.00006 -0.00416 0.00058 -0.00357 0.00930 D152 2.16736 0.00002 -0.02193 -0.00072 -0.02265 2.14471 D153 0.05838 -0.00004 -0.02017 -0.00117 -0.02134 0.03704 D154 -2.03748 0.00005 -0.02261 0.00005 -0.02256 -2.06003 D155 -0.96955 -0.00006 -0.01787 -0.00191 -0.01978 -0.98934 D156 -3.07853 -0.00012 -0.01611 -0.00236 -0.01848 -3.09701 D157 1.10880 -0.00003 -0.01855 -0.00114 -0.01969 1.08911 D158 0.03721 -0.00037 0.00543 -0.00187 0.00353 0.04074 D159 2.38361 -0.00105 0.01133 -0.00981 0.00149 2.38509 D160 3.12489 0.00010 0.00959 0.00506 0.01466 3.13956 D161 -0.81190 -0.00058 0.01549 -0.00288 0.01262 -0.79928 D162 -0.03755 0.00038 -0.00552 0.00194 -0.00359 -0.04115 D163 -3.12147 0.00063 0.00095 0.01059 0.01161 -3.10986 D164 -3.12621 -0.00001 -0.00984 -0.00466 -0.01451 -3.14071 D165 0.07306 0.00024 -0.00336 0.00399 0.00069 0.07375 D166 2.48742 -0.00036 -0.03532 -0.00811 -0.04344 2.44398 D167 0.33150 -0.00026 -0.03372 -0.00673 -0.04046 0.29104 D168 -1.74357 -0.00027 -0.03704 -0.00671 -0.04376 -1.78733 D169 -0.71474 0.00015 -0.03062 -0.00029 -0.03090 -0.74564 D170 -2.87066 0.00025 -0.02903 0.00109 -0.02792 -2.89858 D171 1.33746 0.00025 -0.03234 0.00111 -0.03122 1.30624 D172 1.59740 -0.00012 -0.01592 -0.00518 -0.02111 1.57629 D173 -1.49056 -0.00022 -0.01348 -0.01029 -0.02378 -1.51433 D174 -1.64195 -0.00063 -0.02670 -0.02029 -0.04699 -1.68894 D175 1.55328 -0.00072 -0.02426 -0.02540 -0.04966 1.50362 D176 0.08752 -0.00018 0.00688 -0.00504 0.00186 0.08938 D177 -3.08242 -0.00015 0.00402 -0.00652 -0.00250 -3.08492 D178 -3.10996 -0.00007 0.00431 0.00040 0.00472 -3.10524 D179 0.00328 -0.00004 0.00145 -0.00109 0.00036 0.00364 D180 3.08762 0.00018 -0.00425 0.00762 0.00339 3.09102 D181 -0.06018 0.00015 -0.00638 0.00851 0.00214 -0.05803 D182 -0.00038 0.00009 -0.00186 0.00262 0.00076 0.00038 D183 3.13501 0.00006 -0.00400 0.00351 -0.00049 3.13451 D184 1.40963 0.00010 0.01899 0.00734 0.02633 1.43596 D185 -0.67907 0.00012 0.01866 0.00759 0.02625 -0.65282 D186 -2.79660 0.00012 0.01774 0.00781 0.02555 -2.77105 D187 -1.70312 0.00007 0.02188 0.00884 0.03072 -1.67240 D188 2.49136 0.00009 0.02155 0.00909 0.03064 2.52200 D189 0.37384 0.00009 0.02064 0.00930 0.02994 0.40378 D190 3.13683 -0.00000 -0.00014 0.00062 0.00047 3.13730 D191 -0.00194 -0.00003 -0.00012 -0.00098 -0.00110 -0.00304 D192 -0.03252 0.00003 -0.00290 -0.00082 -0.00371 -0.03623 D193 3.11189 0.00001 -0.00288 -0.00242 -0.00528 3.10661 D194 3.13511 0.00003 -0.00137 0.00111 -0.00026 3.13485 D195 -0.00230 0.00005 -0.00078 0.00147 0.00069 -0.00161 D196 -0.00362 0.00000 -0.00135 -0.00050 -0.00185 -0.00547 D197 -3.14103 0.00002 -0.00076 -0.00015 -0.00090 3.14125 D198 -3.14145 -0.00004 0.00019 -0.00202 -0.00183 3.13990 D199 0.00533 0.00000 0.00035 0.00013 0.00048 0.00581 D200 0.00432 -0.00002 0.00078 -0.00167 -0.00088 0.00344 D201 -3.13208 0.00002 0.00094 0.00049 0.00143 -3.13065 D202 -0.00398 -0.00007 0.00094 -0.00213 -0.00118 -0.00516 D203 -3.13941 -0.00004 0.00306 -0.00303 0.00004 -3.13938 D204 -3.14044 -0.00002 0.00110 0.00001 0.00110 -3.13934 D205 0.00731 0.00000 0.00321 -0.00090 0.00232 0.00963 D206 -1.09646 -0.00010 -0.02930 -0.00978 -0.03908 -1.13555 D207 3.10190 -0.00016 -0.02598 -0.01022 -0.03619 3.06570 D208 0.99213 0.00009 -0.02833 -0.00695 -0.03528 0.95685 D209 2.03882 -0.00013 -0.03148 -0.00887 -0.04034 1.99847 D210 -0.04601 -0.00020 -0.02815 -0.00930 -0.03745 -0.08346 D211 -2.15578 0.00006 -0.03050 -0.00604 -0.03654 -2.19232 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.211509 0.001800 NO RMS Displacement 0.038050 0.001200 NO Predicted change in Energy=-1.741961D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:14:18 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.01D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.182997 -0.151372 -1.123212 2 13 0 2.386828 -0.011018 0.924258 3 6 0 -1.209896 2.368723 0.103642 4 6 0 -2.340018 3.146045 0.322635 5 1 0 -3.272139 2.641603 0.546066 6 6 0 -2.326690 4.545864 0.214903 7 1 0 -3.231131 5.110830 0.416010 8 6 0 -1.174019 5.172886 -0.180080 9 1 0 -1.134612 6.252186 -0.290440 10 6 0 -0.009285 4.423520 -0.485243 11 6 0 1.133135 5.123327 -0.948305 12 1 0 1.072138 6.202705 -1.047632 13 6 0 2.286252 4.450717 -1.256747 14 1 0 3.169681 4.980108 -1.598768 15 6 0 2.330981 3.057448 -1.090830 16 1 0 3.269169 2.541548 -1.260097 17 6 0 1.236862 2.313237 -0.664215 18 6 0 0.008376 2.984042 -0.339100 19 6 0 -2.179469 0.406663 1.171153 20 6 0 -2.116614 0.743853 2.673387 21 6 0 -1.982358 -0.563120 3.490489 22 1 0 -1.132164 -1.160214 3.161189 23 1 0 -2.883856 -1.171863 3.444255 24 1 0 -1.812444 -0.290371 4.536050 25 6 0 -3.400245 1.457358 3.154532 26 1 0 -3.295146 1.662567 4.224300 27 1 0 -4.279311 0.823683 3.023898 28 1 0 -3.560791 2.410639 2.648113 29 6 0 -0.889030 1.619845 2.989558 30 1 0 -0.955548 2.616797 2.556299 31 1 0 0.033780 1.151743 2.640384 32 1 0 -0.809095 1.728971 4.074388 33 6 0 -3.922364 -1.408231 1.151803 34 6 0 -5.263773 -0.966182 1.180414 35 6 0 -6.235349 -1.826424 1.697816 36 1 0 -7.267590 -1.490671 1.735663 37 6 0 -5.901176 -3.105613 2.139175 38 1 0 -6.668827 -3.762466 2.536896 39 6 0 -4.585787 -3.543995 2.046262 40 1 0 -4.322807 -4.548716 2.365985 41 6 0 -3.575744 -2.713062 1.543878 42 6 0 -5.668798 0.371090 0.612741 43 1 0 -5.151207 1.207964 1.088406 44 1 0 -6.742420 0.529361 0.739325 45 1 0 -5.444624 0.428831 -0.456556 46 6 0 -2.168903 -3.241979 1.453053 47 1 0 -1.817859 -3.585033 2.431822 48 1 0 -1.463447 -2.498046 1.091460 49 1 0 -2.123536 -4.095572 0.768998 50 6 0 2.263771 0.274829 -1.391485 51 53 0 -3.515608 1.189528 -2.781179 52 53 0 -0.961654 -2.078825 -2.153016 53 53 0 1.487331 -1.993226 2.173538 54 53 0 3.637038 1.624510 2.358829 55 7 0 -1.371661 0.962464 0.213362 56 7 0 -2.947478 -0.526624 0.595141 57 7 0 1.455085 0.914550 -0.498704 58 7 0 3.090070 -0.564084 -0.770843 59 6 0 2.205945 0.436381 -2.876896 60 1 0 3.210603 0.462644 -3.304214 61 1 0 1.650097 1.329974 -3.156213 62 1 0 1.691598 -0.442135 -3.282992 63 6 0 4.093915 -1.366136 -1.397323 64 6 0 3.853432 -2.710032 -1.730182 65 6 0 2.503219 -3.346272 -1.553280 66 6 0 4.906183 -3.453269 -2.278576 67 1 0 4.730707 -4.494073 -2.535221 68 6 0 6.156993 -2.885108 -2.494841 69 1 0 6.961098 -3.481395 -2.915397 70 6 0 6.376414 -1.550082 -2.164349 71 1 0 7.351275 -1.100366 -2.329118 72 6 0 5.356431 -0.772284 -1.610263 73 6 0 5.609602 0.672028 -1.260837 74 1 0 5.009052 1.347308 -1.882049 75 1 0 6.658703 0.929249 -1.423411 76 1 0 5.362163 0.893661 -0.218584 77 1 0 1.851462 -3.112083 -2.401225 78 1 0 1.994161 -2.999860 -0.653633 79 1 0 2.592256 -4.434296 -1.500698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0550185 0.0346049 0.0331853 Leave Link 202 at Sun Oct 29 06:14:19 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5513.7693450329 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2603949323 Hartrees. Nuclear repulsion after empirical dispersion term = 5513.5089501006 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:14:19 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28940 LenP2D= 84766. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 779 780 781 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:14:22 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:14:22 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003455 -0.000737 -0.000289 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97651477081 Leave Link 401 at Sun Oct 29 06:14:30 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27665573284 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27665573284 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 2.38D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.537 Goal= None Shift= 0.000 GapD= 0.537 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.69D-04 MaxDP=7.04D-03 OVMax= 1.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.69D-04 CP: 1.00D+00 E= -2029.28144423446 Delta-E= -0.004788501624 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28144423446 IErMin= 2 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.38D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.768D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.766D-01 0.108D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=9.66D-04 DE=-4.79D-03 OVMax= 2.03D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 1.05D+00 E= -2029.28149758407 Delta-E= -0.000053349604 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28149758407 IErMin= 3 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.488D-01 0.631D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.630D+00 0.419D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=9.16D-06 MaxDP=8.92D-04 DE=-5.33D-05 OVMax= 1.32D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28145253433 Delta-E= 0.000045049738 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28145253433 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 2.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=9.16D-06 MaxDP=8.92D-04 DE= 4.50D-05 OVMax= 1.63D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2029.28145404135 Delta-E= -0.000001507018 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28145404135 IErMin= 2 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 2.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.491D+00 0.509D+00 Coeff-En: 0.479D+00 0.521D+00 Coeff: 0.491D+00 0.509D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.20D-03 DE=-1.51D-06 OVMax= 2.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.00D+00 E= -2029.28146110451 Delta-E= -0.000007063164 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28146110451 IErMin= 3 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.224D-02 0.458D+00 0.540D+00 Coeff-En: 0.000D+00 0.445D+00 0.555D+00 Coeff: 0.223D-02 0.458D+00 0.540D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=5.44D-04 DE=-7.06D-06 OVMax= 1.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.01D+00 5.26D-01 E= -2029.28147955972 Delta-E= -0.000018455213 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28147955972 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.305D+00 0.368D+00 0.330D+00 Coeff: -0.395D-02 0.305D+00 0.368D+00 0.330D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=6.17D-05 DE=-1.85D-05 OVMax= 2.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.01D+00 5.41D-01 3.71D-01 E= -2029.28148000031 Delta-E= -0.000000440584 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28148000031 IErMin= 5 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.152D+00 0.184D+00 0.181D+00 0.486D+00 Coeff: -0.220D-02 0.152D+00 0.184D+00 0.181D+00 0.486D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.14D-05 DE=-4.41D-07 OVMax= 2.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.01D+00 5.42D-01 3.84D-01 7.56D-01 E= -2029.28148000411 Delta-E= -0.000000003806 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28148000411 IErMin= 6 ErrMin= 9.18D-07 ErrMax= 9.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-03 0.604D-01 0.735D-01 0.770D-01 0.328D+00 0.462D+00 Coeff: -0.946D-03 0.604D-01 0.735D-01 0.770D-01 0.328D+00 0.462D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=3.79D-06 DE=-3.81D-09 OVMax= 8.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.01D+00 5.42D-01 3.85D-01 7.83D-01 CP: 7.08D-01 E= -2029.28148000499 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28148000499 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 9.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.648D-02 0.800D-02 0.997D-02 0.861D-01 0.215D+00 Coeff-Com: 0.674D+00 Coeff: -0.126D-03 0.648D-02 0.800D-02 0.997D-02 0.861D-01 0.215D+00 Coeff: 0.674D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=9.83D-07 DE=-8.82D-10 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.01D+00 5.42D-01 3.84D-01 7.93D-01 CP: 7.47D-01 7.93D-01 E= -2029.28148000504 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 8.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28148000504 IErMin= 8 ErrMin= 8.72D-08 ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-04-0.389D-02-0.466D-02-0.391D-02 0.123D-01 0.771D-01 Coeff-Com: 0.431D+00 0.492D+00 Coeff: 0.449D-04-0.389D-02-0.466D-02-0.391D-02 0.123D-01 0.771D-01 Coeff: 0.431D+00 0.492D+00 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=4.74D-07 DE=-5.00D-11 OVMax= 9.33D-07 SCF Done: E(RB3LYP) = -2029.28148001 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0225 KE= 1.984580152421D+03 PE=-1.574303203529D+04 EE= 6.215661452763D+03 Leave Link 502 at Sun Oct 29 06:18:06 2023, MaxMem= 1073741824 cpu: 1722.9 elap: 215.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28940 LenP2D= 84766. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:18:08 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:18:08 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:19:35 2023, MaxMem= 1073741824 cpu: 691.4 elap: 86.6 (Enter /opt/g16/l716.exe) Dipole =-1.37591529D-01 7.85992168D-01 1.94599555D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000943721 0.000967360 0.000233757 2 13 0.001561437 -0.000513513 -0.000087109 3 6 0.000292265 0.000203010 -0.000014150 4 6 -0.000420024 -0.000114254 0.000371864 5 1 -0.000289693 0.000177959 -0.000091229 6 6 0.000343639 -0.000199284 -0.000053302 7 1 -0.000003732 -0.000048992 0.000076548 8 6 -0.000262422 0.000239588 -0.000014020 9 1 0.000046620 -0.000109666 0.000004020 10 6 0.000116980 0.000034037 -0.000017061 11 6 -0.000107632 -0.000029284 0.000082860 12 1 0.000053234 -0.000106073 0.000003588 13 6 -0.000165243 0.000245789 0.000004618 14 1 0.000037380 -0.000030766 -0.000053934 15 6 0.000140382 -0.000218472 -0.000128266 16 1 0.000178096 0.000112336 0.000025654 17 6 -0.000011968 0.000760444 -0.000215965 18 6 0.000223124 -0.000327303 0.000121525 19 6 0.000914247 -0.000022698 0.000222688 20 6 0.000014645 0.001098265 0.000454562 21 6 -0.000444473 -0.000532933 -0.000226483 22 1 0.000301005 0.000444014 -0.000032835 23 1 -0.000009148 0.000161794 0.000073844 24 1 0.000002524 0.000022894 0.000075260 25 6 -0.000089612 -0.000492112 0.000080869 26 1 -0.000019362 -0.000085702 0.000030629 27 1 -0.000090811 0.000312435 -0.000030485 28 1 -0.000126247 -0.000142817 -0.000084188 29 6 -0.000183010 -0.000093442 -0.000486033 30 1 0.000017236 -0.000181125 -0.000155776 31 1 0.000006465 0.000059492 0.000176108 32 1 0.000122199 -0.000094852 -0.000035930 33 6 0.000032961 0.000135985 -0.000928980 34 6 0.000096207 -0.000368774 0.000153659 35 6 -0.000103663 -0.000010493 0.000152895 36 1 -0.000086591 0.000010928 0.000010242 37 6 0.000055039 -0.000077520 0.000048885 38 1 -0.000048660 0.000050200 0.000022038 39 6 -0.000052850 0.000032359 -0.000053669 40 1 -0.000009537 0.000083515 0.000032524 41 6 0.000446636 0.000089957 -0.000215408 42 6 0.000054068 0.000160283 0.000017491 43 1 -0.000151193 -0.000060421 0.000171946 44 1 -0.000085889 -0.000010916 -0.000093817 45 1 0.000125863 0.000060316 -0.000151083 46 6 -0.000489508 -0.000032585 0.000117881 47 1 -0.000021703 -0.000042676 0.000130256 48 1 0.000028197 -0.000146759 0.000093582 49 1 -0.000019952 0.000105602 -0.000072739 50 6 -0.001074761 -0.000265406 -0.001319393 51 53 -0.000005436 -0.000151909 -0.000057678 52 53 0.000282249 0.000164002 -0.000172054 53 53 0.000069715 0.000481703 -0.000147386 54 53 -0.000284326 0.000002461 0.000320669 55 7 -0.000376997 -0.001040252 -0.000387593 56 7 -0.000108211 -0.000265649 0.000567141 57 7 -0.000280814 -0.000859106 0.000925300 58 7 0.001029813 -0.000437488 0.000889812 59 6 0.000523830 -0.000148239 -0.000174597 60 1 0.000254181 0.000078813 0.000048411 61 1 -0.000075703 -0.000166237 -0.000085024 62 1 -0.000119256 0.000286227 -0.000254701 63 6 -0.000886994 0.000718479 0.000218385 64 6 -0.000255865 0.000280388 -0.000104881 65 6 0.000339709 -0.000208061 -0.000182141 66 6 -0.000166284 0.000044685 0.000118395 67 1 0.000038352 0.000055776 -0.000045707 68 6 0.000009883 -0.000261334 0.000048746 69 1 0.000069103 0.000049779 0.000022982 70 6 0.000227957 0.000276174 0.000023871 71 1 0.000082317 -0.000016277 -0.000000907 72 6 0.000200530 -0.000266318 0.000141328 73 6 -0.000005079 0.000255000 -0.000121935 74 1 -0.000200855 0.000146835 -0.000062424 75 1 0.000048861 -0.000085237 -0.000142091 76 1 -0.000108031 -0.000135126 0.000198690 77 1 -0.000130313 -0.000109845 -0.000134488 78 1 -0.000029177 0.000004703 0.000256932 79 1 -0.000042204 0.000096327 -0.000134991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561437 RMS 0.000321584 Leave Link 716 at Sun Oct 29 06:19:35 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.001712983 RMS 0.000297475 Search for a local minimum. Step number 19 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29747D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.21D-04 DEPred=-1.74D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.0182D+00 6.0559D-01 Trust test= 1.27D+00 RLast= 2.02D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00112 0.00266 0.00309 0.00338 0.00661 Eigenvalues --- 0.00893 0.00919 0.00959 0.01060 0.01234 Eigenvalues --- 0.01269 0.01364 0.01427 0.01513 0.01517 Eigenvalues --- 0.01535 0.01547 0.01572 0.01631 0.01646 Eigenvalues --- 0.01673 0.01706 0.01744 0.01789 0.01802 Eigenvalues --- 0.01844 0.01906 0.01938 0.02006 0.02015 Eigenvalues --- 0.02021 0.02029 0.02060 0.02086 0.02093 Eigenvalues --- 0.02095 0.02105 0.02106 0.02123 0.02125 Eigenvalues --- 0.02143 0.02146 0.02155 0.02161 0.02197 Eigenvalues --- 0.02261 0.02286 0.02353 0.02471 0.03680 Eigenvalues --- 0.03883 0.04360 0.05186 0.05203 0.05246 Eigenvalues --- 0.05283 0.05560 0.05744 0.05763 0.05806 Eigenvalues --- 0.05909 0.06079 0.06298 0.07091 0.07115 Eigenvalues --- 0.07125 0.07147 0.07230 0.07301 0.07328 Eigenvalues --- 0.07374 0.07392 0.07414 0.07868 0.07923 Eigenvalues --- 0.08609 0.08725 0.08887 0.09033 0.09738 Eigenvalues --- 0.11000 0.12744 0.13400 0.14179 0.14525 Eigenvalues --- 0.14791 0.15507 0.15833 0.15924 0.15966 Eigenvalues --- 0.15971 0.15976 0.15988 0.15991 0.15993 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.15998 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 0.16003 0.16006 Eigenvalues --- 0.16011 0.16018 0.16032 0.16049 0.16118 Eigenvalues --- 0.16156 0.16246 0.16890 0.17888 0.18546 Eigenvalues --- 0.19373 0.19675 0.20422 0.21466 0.22053 Eigenvalues --- 0.22072 0.22102 0.22237 0.23271 0.23416 Eigenvalues --- 0.23453 0.23774 0.23931 0.24198 0.24566 Eigenvalues --- 0.24712 0.24771 0.24883 0.24911 0.24957 Eigenvalues --- 0.25081 0.25145 0.25353 0.26054 0.27122 Eigenvalues --- 0.28656 0.28801 0.29302 0.29677 0.31753 Eigenvalues --- 0.32067 0.32544 0.32673 0.32862 0.32976 Eigenvalues --- 0.33078 0.33131 0.33260 0.33306 0.33350 Eigenvalues --- 0.33447 0.33544 0.33670 0.33700 0.33731 Eigenvalues --- 0.33824 0.33918 0.33935 0.33956 0.33981 Eigenvalues --- 0.33998 0.34013 0.34031 0.34041 0.34060 Eigenvalues --- 0.34158 0.34260 0.34481 0.34678 0.34738 Eigenvalues --- 0.34817 0.34818 0.34823 0.34876 0.34944 Eigenvalues --- 0.34967 0.34976 0.35000 0.35050 0.35079 Eigenvalues --- 0.35305 0.35813 0.37082 0.37280 0.37973 Eigenvalues --- 0.38500 0.39800 0.39929 0.40275 0.40541 Eigenvalues --- 0.40665 0.40966 0.41107 0.41207 0.41364 Eigenvalues --- 0.42257 0.42518 0.42881 0.43447 0.44569 Eigenvalues --- 0.45065 0.45200 0.45231 0.45330 0.45709 Eigenvalues --- 0.46006 0.46261 0.46291 0.46352 0.49715 Eigenvalues --- 0.49983 0.51856 0.54748 0.61516 0.68761 Eigenvalues --- 3.09306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-3.75976624D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -2.21D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1247491427D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 2.64D-04 Info= 0 Equed=N FErr= 3.33D-13 BErr= 5.35D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.31297 -0.99377 -0.94920 0.29653 0.33347 Iteration 1 RMS(Cart)= 0.05166760 RMS(Int)= 0.00062390 Iteration 2 RMS(Cart)= 0.00136064 RMS(Int)= 0.00006134 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006134 ITry= 1 IFail=0 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75172 -0.00013 -0.00021 -0.00182 -0.00203 4.74969 R2 4.73083 -0.00034 -0.00569 0.00180 -0.00389 4.72694 R3 3.62775 -0.00067 -0.00198 -0.00188 -0.00383 3.62392 R4 3.62413 0.00025 -0.00099 0.00375 0.00278 3.62691 R5 4.74278 -0.00029 -0.00463 -0.00031 -0.00494 4.73784 R6 4.74166 -0.00008 -0.00010 0.00036 0.00026 4.74192 R7 3.65926 -0.00065 0.00045 -0.00172 -0.00137 3.65789 R8 3.62207 0.00055 -0.00008 0.00345 0.00344 3.62551 R9 2.62486 -0.00056 -0.00221 0.00075 -0.00146 2.62340 R10 2.71149 -0.00145 -0.00456 0.00091 -0.00365 2.70785 R11 2.68299 -0.00023 0.00191 -0.00077 0.00113 2.68413 R12 2.04687 -0.00033 -0.00250 0.00191 -0.00059 2.04629 R13 2.65322 0.00009 -0.00035 0.00019 -0.00015 2.65306 R14 2.05072 -0.00004 -0.00025 0.00015 -0.00009 2.05062 R15 2.58956 0.00049 0.00025 0.00063 0.00088 2.59044 R16 2.05157 -0.00011 -0.00065 0.00022 -0.00043 2.05114 R17 2.68000 0.00003 0.00020 0.00025 0.00045 2.68045 R18 2.67867 0.00009 0.00037 0.00020 0.00057 2.67924 R19 2.73441 -0.00047 0.00050 -0.00064 -0.00014 2.73426 R20 2.05159 -0.00010 -0.00073 0.00032 -0.00042 2.05117 R21 2.58915 0.00026 0.00009 0.00016 0.00024 2.58939 R22 2.05075 -0.00006 -0.00033 0.00014 -0.00019 2.05056 R23 2.65285 0.00038 0.00030 0.00049 0.00080 2.65364 R24 2.04841 -0.00021 -0.00046 -0.00058 -0.00104 2.04737 R25 2.62730 -0.00021 -0.00097 0.00023 -0.00074 2.62656 R26 2.71546 -0.00120 -0.00344 0.00072 -0.00272 2.71275 R27 2.69333 0.00057 0.00061 0.00196 0.00257 2.69591 R28 2.91187 0.00022 0.00153 -0.00185 -0.00032 2.91155 R29 2.59026 -0.00038 -0.00618 0.00217 -0.00405 2.58621 R30 2.53015 -0.00020 -0.00026 0.00065 0.00035 2.53050 R31 2.92380 -0.00002 -0.00052 0.00161 0.00109 2.92489 R32 2.92040 -0.00046 -0.00143 -0.00103 -0.00245 2.91795 R33 2.91183 0.00000 -0.00094 0.00119 0.00025 2.91207 R34 2.05953 -0.00049 -0.00273 0.00049 -0.00224 2.05730 R35 2.05746 -0.00009 -0.00185 0.00125 -0.00060 2.05687 R36 2.06704 -0.00007 0.00005 -0.00033 -0.00028 2.06676 R37 2.06799 -0.00004 -0.00054 0.00018 -0.00035 2.06763 R38 2.06263 -0.00026 -0.00115 -0.00023 -0.00137 2.06126 R39 2.06230 -0.00018 -0.00173 0.00149 -0.00024 2.06206 R40 2.05802 -0.00023 -0.00168 0.00065 -0.00103 2.05699 R41 2.06372 0.00001 -0.00052 0.00052 -0.00000 2.06371 R42 2.06591 0.00003 0.00036 -0.00014 0.00022 2.06613 R43 2.66954 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D47 -0.02566 0.00004 -0.00128 0.00294 0.00165 -0.02401 D48 3.12520 0.00004 -0.00108 0.00327 0.00219 3.12740 D49 0.00335 0.00000 -0.00120 0.00151 0.00031 0.00366 D50 3.14033 -0.00003 -0.00004 0.00003 -0.00001 3.14032 D51 3.13567 -0.00000 -0.00140 0.00117 -0.00023 3.13544 D52 -0.01054 -0.00003 -0.00024 -0.00030 -0.00055 -0.01109 D53 0.01779 -0.00007 0.00063 -0.00520 -0.00458 0.01321 D54 -3.13468 -0.00003 -0.00010 -0.00422 -0.00433 -3.13901 D55 -3.11427 -0.00007 0.00082 -0.00486 -0.00404 -3.11831 D56 0.01645 -0.00004 0.00009 -0.00389 -0.00379 0.01265 D57 -3.12667 0.00004 -0.00240 0.00279 0.00039 -3.12628 D58 -0.01560 0.00007 0.00278 0.00239 0.00516 -0.01044 D59 0.01018 0.00001 -0.00121 0.00127 0.00006 0.01024 D60 3.12125 0.00003 0.00396 0.00087 0.00483 3.12608 D61 -3.05675 -0.00005 -0.00899 0.00024 -0.00875 -3.06550 D62 0.03691 -0.00002 -0.00536 -0.00015 -0.00550 0.03141 D63 0.05476 -0.00002 -0.00390 -0.00016 -0.00405 0.05070 D64 -3.13477 0.00000 -0.00026 -0.00054 -0.00080 -3.13557 D65 -0.03048 -0.00006 0.00518 -0.00420 0.00099 -0.02949 D66 -3.10346 0.00001 -0.00617 0.00098 -0.00516 -3.10862 D67 3.06339 -0.00004 0.00891 -0.00463 0.00426 3.06765 D68 -0.00959 0.00003 -0.00245 0.00055 -0.00189 -0.01147 D69 3.13297 0.00014 -0.00326 0.00710 0.00383 3.13680 D70 0.00349 0.00009 -0.00248 0.00601 0.00353 0.00702 D71 -0.08315 0.00020 0.00871 0.00182 0.01055 -0.07260 D72 3.07055 0.00015 0.00949 0.00073 0.01025 3.08080 D73 1.31914 0.00010 -0.01881 -0.01005 -0.02882 1.29032 D74 -0.65683 0.00007 -0.01337 -0.01192 -0.02533 -0.68216 D75 -1.75020 0.00009 -0.03057 -0.00481 -0.03534 -1.78555 D76 2.55701 0.00006 -0.02513 -0.00668 -0.03186 2.52516 D77 -2.22310 0.00018 0.00023 0.00301 0.00321 -2.21988 D78 1.98731 0.00013 -0.00496 0.00543 0.00045 1.98776 D79 -0.15282 -0.00007 -0.00447 0.00316 -0.00132 -0.15413 D80 0.83135 -0.00009 0.00015 -0.00823 -0.00807 0.82329 D81 -1.24143 -0.00014 -0.00503 -0.00581 -0.01083 -1.25226 D82 2.90163 -0.00034 -0.00454 -0.00808 -0.01260 2.88904 D83 3.09304 0.00001 -0.00469 0.00162 -0.00307 3.08997 D84 -0.88671 -0.00048 -0.00460 0.00104 -0.00357 -0.89028 D85 0.02533 0.00022 -0.00497 0.01118 0.00620 0.03153 D86 2.32876 -0.00027 -0.00488 0.01060 0.00570 2.33447 D87 -3.09130 0.00001 0.00535 -0.00143 0.00391 -3.08739 D88 0.04515 -0.00006 -0.00654 0.00050 -0.00597 0.03918 D89 -0.02536 -0.00021 0.00498 -0.01116 -0.00615 -0.03151 D90 3.11109 -0.00029 -0.00690 -0.00923 -0.01603 3.09506 D91 0.95406 0.00010 -0.01726 0.01368 -0.00359 0.95047 D92 -1.19094 0.00011 -0.01688 0.01379 -0.00310 -1.19404 D93 3.01808 0.00009 -0.01878 0.01412 -0.00467 3.01340 D94 3.07426 0.00005 -0.01587 0.01284 -0.00302 3.07124 D95 0.92926 0.00007 -0.01549 0.01295 -0.00253 0.92673 D96 -1.14491 0.00004 -0.01739 0.01328 -0.00410 -1.14901 D97 -1.15152 -0.00012 -0.01795 0.01226 -0.00570 -1.15721 D98 2.98667 -0.00010 -0.01757 0.01237 -0.00520 2.98146 D99 0.91249 -0.00013 -0.01947 0.01270 -0.00677 0.90572 D100 3.13573 -0.00023 -0.01600 -0.00612 -0.02212 3.11361 D101 1.07529 -0.00029 -0.01715 -0.00693 -0.02408 1.05120 D102 -1.07504 -0.00030 -0.01596 -0.00740 -0.02336 -1.09840 D103 1.04061 -0.00005 -0.02312 -0.00026 -0.02337 1.01724 D104 -1.01983 -0.00010 -0.02426 -0.00107 -0.02533 -1.04516 D105 3.11303 -0.00012 -0.02307 -0.00154 -0.02461 3.08842 D106 -0.99427 0.00027 -0.01586 -0.00141 -0.01726 -1.01153 D107 -3.05471 0.00021 -0.01700 -0.00222 -0.01923 -3.07393 D108 1.07815 0.00020 -0.01581 -0.00269 -0.01851 1.05965 D109 1.17794 0.00022 0.00169 0.00785 0.00954 1.18748 D110 -0.95729 0.00022 0.00102 0.00788 0.00890 -0.94839 D111 -3.01643 0.00018 0.00127 0.00717 0.00844 -3.00800 D112 -3.01543 -0.00000 0.00501 0.00359 0.00860 -3.00683 D113 1.13253 -0.00000 0.00435 0.00361 0.00796 1.14049 D114 -0.92661 -0.00004 0.00460 0.00290 0.00750 -0.91912 D115 -0.98391 -0.00001 0.00413 0.00383 0.00796 -0.97595 D116 -3.11914 -0.00001 0.00346 0.00385 0.00732 -3.11182 D117 1.10490 -0.00005 0.00371 0.00314 0.00686 1.11176 D118 0.07709 0.00004 0.00428 -0.00133 0.00294 0.08003 D119 -3.01491 -0.00003 -0.00160 -0.00080 -0.00241 -3.01731 D120 3.12015 -0.00006 -0.00590 0.00041 -0.00552 3.11464 D121 0.02816 -0.00013 -0.01178 0.00094 -0.01086 0.01729 D122 -0.06891 -0.00007 -0.00233 -0.00021 -0.00254 -0.07145 D123 3.08016 -0.00019 -0.00032 -0.00509 -0.00543 3.07473 D124 -3.10872 -0.00000 0.00772 -0.00176 0.00595 -3.10277 D125 0.04035 -0.00013 0.00974 -0.00664 0.00306 0.04341 D126 -1.55653 -0.00020 -0.00117 -0.00160 -0.00278 -1.55931 D127 1.59274 -0.00008 0.01655 -0.00445 0.01211 1.60485 D128 1.48690 -0.00027 -0.01097 -0.00005 -0.01102 1.47588 D129 -1.64701 -0.00015 0.00675 -0.00289 0.00386 -1.64315 D130 3.12819 -0.00002 -0.00321 0.00106 -0.00215 3.12604 D131 -0.03316 -0.00000 -0.00359 0.00146 -0.00212 -0.03528 D132 -0.06210 0.00004 0.00255 0.00053 0.00307 -0.05903 D133 3.05973 0.00006 0.00218 0.00093 0.00310 3.06283 D134 -1.02853 0.00018 0.00951 0.01344 0.02295 -1.00558 D135 -3.13283 0.00015 0.00811 0.01362 0.02173 -3.11110 D136 1.06242 0.00011 0.00908 0.01238 0.02146 1.08388 D137 2.16341 0.00012 0.00358 0.01396 0.01755 2.18096 D138 0.05911 0.00008 0.00218 0.01414 0.01633 0.07543 D139 -2.02883 0.00005 0.00315 0.01290 0.01606 -2.01277 D140 -3.13954 0.00000 0.00072 0.00012 0.00084 -3.13870 D141 -0.01727 -0.00001 0.00104 -0.00009 0.00095 -0.01632 D142 -0.01792 0.00002 0.00034 0.00052 0.00086 -0.01706 D143 3.10434 0.00001 0.00066 0.00031 0.00097 3.10531 D144 -3.11554 0.00005 0.00122 0.00080 0.00201 -3.11353 D145 0.02579 -0.00002 0.00104 -0.00156 -0.00052 0.02527 D146 0.00671 0.00004 0.00154 0.00059 0.00213 0.00883 D147 -3.13515 -0.00003 0.00136 -0.00177 -0.00041 -3.13556 D148 0.01677 0.00005 -0.00043 0.00170 0.00127 0.01805 D149 -3.13203 0.00017 -0.00234 0.00642 0.00405 -3.12798 D150 -3.12508 -0.00002 -0.00060 -0.00063 -0.00122 -3.12630 D151 0.00930 0.00010 -0.00251 0.00409 0.00156 0.01086 D152 2.14471 0.00010 -0.02765 0.00578 -0.02188 2.12283 D153 0.03704 -0.00003 -0.02718 0.00493 -0.02225 0.01478 D154 -2.06003 0.00007 -0.02685 0.00458 -0.02226 -2.08229 D155 -0.98934 -0.00002 -0.02564 0.00085 -0.02479 -1.01413 D156 -3.09701 -0.00015 -0.02517 -0.00000 -0.02517 -3.12218 D157 1.08911 -0.00005 -0.02483 -0.00035 -0.02518 1.06393 D158 0.04074 -0.00025 -0.00443 0.01030 0.00594 0.04668 D159 2.38509 -0.00028 -0.00777 0.01411 0.00640 2.39149 D160 3.13956 -0.00019 0.01717 -0.00935 0.00783 -3.13579 D161 -0.79928 -0.00023 0.01382 -0.00555 0.00829 -0.79099 D162 -0.04115 0.00027 0.00430 -0.01035 -0.00593 -0.04708 D163 -3.10986 0.00036 0.02671 -0.00005 0.02622 -3.08365 D164 -3.14071 0.00026 -0.01686 0.00911 -0.00758 3.13489 D165 0.07375 0.00035 0.00556 0.01941 0.02457 0.09833 D166 2.44398 -0.00006 -0.05560 0.01248 -0.04306 2.40092 D167 0.29104 -0.00008 -0.05245 0.01166 -0.04072 0.25032 D168 -1.78733 0.00001 -0.05597 0.01339 -0.04250 -1.82983 D169 -0.74564 -0.00000 -0.03112 -0.00970 -0.04089 -0.78652 D170 -2.89858 -0.00003 -0.02796 -0.01051 -0.03855 -2.93713 D171 1.30624 0.00007 -0.03149 -0.00879 -0.04034 1.26590 D172 1.57629 -0.00006 -0.02828 0.00920 -0.01910 1.55720 D173 -1.51433 0.00001 -0.03730 0.02131 -0.01600 -1.53033 D174 -1.68894 -0.00033 -0.06673 -0.00858 -0.07529 -1.76423 D175 1.50362 -0.00026 -0.07574 0.00354 -0.07220 1.43142 D176 0.08938 -0.00013 -0.00349 -0.00137 -0.00487 0.08451 D177 -3.08492 -0.00007 -0.00902 0.00325 -0.00577 -3.09068 D178 -3.10524 -0.00018 0.00608 -0.01398 -0.00791 -3.11315 D179 0.00364 -0.00013 0.00054 -0.00936 -0.00881 -0.00516 D180 3.09102 0.00010 0.01083 -0.00238 0.00843 3.09945 D181 -0.05803 0.00018 0.00670 0.01042 0.01712 -0.04091 D182 0.00038 0.00017 0.00192 0.00967 0.01160 0.01197 D183 3.13451 0.00025 -0.00221 0.02247 0.02028 -3.12839 D184 1.43596 0.00014 0.03261 0.01263 0.04524 1.48120 D185 -0.65282 0.00014 0.03315 0.01215 0.04530 -0.60752 D186 -2.77105 0.00014 0.03213 0.01219 0.04432 -2.72672 D187 -1.67240 0.00008 0.03819 0.00789 0.04607 -1.62633 D188 2.52200 0.00008 0.03873 0.00740 0.04613 2.56813 D189 0.40378 0.00008 0.03771 0.00744 0.04515 0.44893 D190 3.13730 0.00001 0.00051 0.00082 0.00133 3.13863 D191 -0.00304 0.00001 -0.00218 0.00208 -0.00009 -0.00313 D192 -0.03623 0.00006 -0.00481 0.00539 0.00057 -0.03566 D193 3.10661 0.00006 -0.00749 0.00666 -0.00085 3.10577 D194 3.13485 0.00003 0.00111 -0.00002 0.00109 3.13594 D195 -0.00161 0.00008 0.00128 0.00472 0.00600 0.00439 D196 -0.00547 0.00003 -0.00161 0.00127 -0.00035 -0.00582 D197 3.14125 0.00008 -0.00144 0.00601 0.00456 -3.13737 D198 3.13990 -0.00009 -0.00183 -0.00703 -0.00885 3.13105 D199 0.00581 -0.00004 0.00131 -0.00441 -0.00309 0.00272 D200 0.00344 -0.00004 -0.00165 -0.00229 -0.00394 -0.00050 D201 -3.13065 0.00001 0.00149 0.00033 0.00182 -3.12883 D202 -0.00516 -0.00008 -0.00286 -0.00266 -0.00553 -0.01069 D203 -3.13938 -0.00017 0.00121 -0.01534 -0.01412 3.12969 D204 -3.13934 -0.00003 0.00024 -0.00007 0.00016 -3.13917 D205 0.00963 -0.00012 0.00431 -0.01274 -0.00842 0.00121 D206 -1.13555 -0.00014 -0.04307 -0.01419 -0.05727 -1.19282 D207 3.06570 -0.00022 -0.04109 -0.01457 -0.05566 3.01005 D208 0.95685 0.00001 -0.03812 -0.01259 -0.05071 0.90614 D209 1.99847 -0.00005 -0.04726 -0.00118 -0.04845 1.95002 D210 -0.08346 -0.00013 -0.04528 -0.00156 -0.04684 -0.13030 D211 -2.19232 0.00010 -0.04231 0.00042 -0.04189 -2.23420 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.312536 0.001800 NO RMS Displacement 0.051754 0.001200 NO Predicted change in Energy=-1.991685D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:19:35 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.3 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.73D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.188048 -0.120839 -1.131831 2 13 0 2.383942 -0.051274 0.936787 3 6 0 -1.217262 2.371821 0.149917 4 6 0 -2.349250 3.145866 0.365962 5 1 0 -3.282639 2.638723 0.576082 6 6 0 -2.334736 4.547087 0.279836 7 1 0 -3.242284 5.108949 0.475296 8 6 0 -1.174607 5.180071 -0.084209 9 1 0 -1.133031 6.260911 -0.174666 10 6 0 -0.004992 4.434561 -0.381144 11 6 0 1.148649 5.138801 -0.809279 12 1 0 1.092559 6.219806 -0.889569 13 6 0 2.305885 4.468537 -1.107815 14 1 0 3.197280 5.001271 -1.422576 15 6 0 2.340953 3.071272 -0.972426 16 1 0 3.277621 2.553395 -1.140541 17 6 0 1.236438 2.323982 -0.580681 18 6 0 0.006714 2.992601 -0.262159 19 6 0 -2.198895 0.398387 1.171391 20 6 0 -2.135927 0.713085 2.678319 21 6 0 -2.010405 -0.606949 3.476693 22 1 0 -1.165750 -1.203122 3.135595 23 1 0 -2.916571 -1.207502 3.422693 24 1 0 -1.835396 -0.351062 4.525516 25 6 0 -3.413677 1.429940 3.165926 26 1 0 -3.318381 1.598123 4.242858 27 1 0 -4.301944 0.818146 3.003231 28 1 0 -3.548834 2.401381 2.687656 29 6 0 -0.901863 1.571719 3.016736 30 1 0 -0.959749 2.579185 2.608660 31 1 0 0.016903 1.103899 2.656696 32 1 0 -0.824176 1.653318 4.104264 33 6 0 -3.931994 -1.422655 1.120897 34 6 0 -5.277245 -0.995110 1.150751 35 6 0 -6.241651 -1.873607 1.650198 36 1 0 -7.276887 -1.548044 1.690667 37 6 0 -5.896479 -3.157177 2.070232 38 1 0 -6.658817 -3.828434 2.453407 39 6 0 -4.576231 -3.580555 1.974465 40 1 0 -4.303933 -4.588433 2.275366 41 6 0 -3.573676 -2.730420 1.490033 42 6 0 -5.692322 0.350290 0.608569 43 1 0 -5.169070 1.180798 1.089023 44 1 0 -6.764274 0.503912 0.752037 45 1 0 -5.482476 0.424932 -0.462033 46 6 0 -2.160468 -3.242759 1.389047 47 1 0 -1.796546 -3.578987 2.365190 48 1 0 -1.467645 -2.490901 1.019287 49 1 0 -2.110917 -4.097502 0.707387 50 6 0 2.233935 0.297331 -1.365263 51 53 0 -3.535983 1.222860 -2.773434 52 53 0 -0.927893 -2.012153 -2.176769 53 53 0 1.477890 -2.028905 2.183332 54 53 0 3.700323 1.536099 2.366487 55 7 0 -1.382442 0.963324 0.229472 56 7 0 -2.963290 -0.526230 0.576468 57 7 0 1.442692 0.918515 -0.448995 58 7 0 3.057487 -0.570164 -0.783058 59 6 0 2.159713 0.510967 -2.843094 60 1 0 3.158476 0.583139 -3.277362 61 1 0 1.577132 1.398412 -3.083400 62 1 0 1.668738 -0.365843 -3.276949 63 6 0 4.063017 -1.337528 -1.450360 64 6 0 3.852265 -2.688874 -1.771297 65 6 0 2.534280 -3.373048 -1.533093 66 6 0 4.901803 -3.398286 -2.368867 67 1 0 4.747321 -4.444306 -2.617370 68 6 0 6.121312 -2.790827 -2.644697 69 1 0 6.922994 -3.361222 -3.103614 70 6 0 6.314127 -1.450375 -2.318684 71 1 0 7.267395 -0.971521 -2.522128 72 6 0 5.298579 -0.706114 -1.714054 73 6 0 5.537104 0.739961 -1.356597 74 1 0 4.935583 1.416278 -1.976203 75 1 0 6.584717 1.005309 -1.514469 76 1 0 5.287871 0.951250 -0.313649 77 1 0 1.854225 -3.199671 -2.372824 78 1 0 2.032496 -3.012812 -0.635694 79 1 0 2.671835 -4.453184 -1.440677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551154 0.0344667 0.0331860 Leave Link 202 at Sun Oct 29 06:19:36 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5516.6863844610 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2606414309 Hartrees. Nuclear repulsion after empirical dispersion term = 5516.4257430301 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:19:36 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28979 LenP2D= 84852. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 778 780 780 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:19:39 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:19:39 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999952 -0.009709 -0.001142 0.000194 Ang= -1.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97677035840 Leave Link 401 at Sun Oct 29 06:19:47 2023, MaxMem= 1073741824 cpu: 66.0 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27200003970 DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27200003970 IErMin= 1 ErrMin= 2.15D-03 ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-03 BMatP= 4.72D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.538 Goal= None Shift= 0.000 GapD= 0.538 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.02D-04 MaxDP=9.69D-03 OVMax= 1.66D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.02D-04 CP: 1.00D+00 E= -2029.28157195926 Delta-E= -0.009571919565 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28157195926 IErMin= 2 ErrMin= 2.95D-04 ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-05 BMatP= 4.72D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.773D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.771D-01 0.108D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=1.45D-03 DE=-9.57D-03 OVMax= 2.70D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.07D+00 E= -2029.28168505794 Delta-E= -0.000113098678 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28168505794 IErMin= 3 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 5.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.464D-01 0.596D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.464D-01 0.595D+00 0.451D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=9.16D-04 DE=-1.13D-04 OVMax= 1.91D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.07D+00 7.03D-01 E= -2029.28171565715 Delta-E= -0.000030599205 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28171565715 IErMin= 4 ErrMin= 5.99D-05 ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-06 BMatP= 3.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-02 0.992D-01 0.304D+00 0.606D+00 Coeff: -0.937D-02 0.992D-01 0.304D+00 0.606D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=4.21D-04 DE=-3.06D-05 OVMax= 9.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28167837653 Delta-E= 0.000037280612 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28167837653 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.61D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=4.21D-04 DE= 3.73D-05 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2029.28169559140 Delta-E= -0.000017214871 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28169559140 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00 0.721D+00 Coeff: 0.279D+00 0.721D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=8.74D-04 DE=-1.72D-05 OVMax= 1.95D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.00D+00 E= -2029.28168452771 Delta-E= 0.000011063693 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28169559140 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 8.12D-06 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: 0.418D-02 0.605D+00 0.391D+00 Coeff-En: 0.000D+00 0.648D+00 0.352D+00 Coeff: 0.199D-02 0.628D+00 0.370D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=5.36D-04 DE= 1.11D-05 OVMax= 1.19D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.01D+00 4.46D-01 E= -2029.28170343278 Delta-E= -0.000018905064 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28170343278 IErMin= 4 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 8.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.385D+00 0.223D+00 0.395D+00 Coeff: -0.354D-02 0.385D+00 0.223D+00 0.395D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.32D-07 MaxDP=7.12D-05 DE=-1.89D-05 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.01D+00 4.03D-01 4.31D-01 E= -2029.28170380017 Delta-E= -0.000000367397 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28170380017 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.232D+00 0.134D+00 0.255D+00 0.381D+00 Coeff: -0.241D-02 0.232D+00 0.134D+00 0.255D+00 0.381D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=1.35D-05 DE=-3.67D-07 OVMax= 2.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.01D+00 4.02D-01 4.48D-01 6.55D-01 E= -2029.28170380930 Delta-E= -0.000000009122 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28170380930 IErMin= 6 ErrMin= 6.47D-07 ErrMax= 6.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-10 BMatP= 9.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.107D+00 0.612D-01 0.121D+00 0.238D+00 0.475D+00 Coeff: -0.116D-02 0.107D+00 0.612D-01 0.121D+00 0.238D+00 0.475D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.99D-06 DE=-9.12D-09 OVMax= 5.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 1.01D+00 4.02D-01 4.45D-01 6.71D-01 CP: 8.56D-01 E= -2029.28170380982 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28170380982 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 5.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.208D-01 0.119D-01 0.245D-01 0.680D-01 0.244D+00 Coeff-Com: 0.631D+00 Coeff: -0.240D-03 0.208D-01 0.119D-01 0.245D-01 0.680D-01 0.244D+00 Coeff: 0.631D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=9.59D-07 DE=-5.24D-10 OVMax= 1.84D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.01D+00 4.02D-01 4.46D-01 6.76D-01 CP: 8.82D-01 8.36D-01 E= -2029.28170380989 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28170380989 IErMin= 8 ErrMin= 8.09D-08 ErrMax= 8.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.235D-02-0.140D-02-0.210D-02 0.789D-02 0.775D-01 Coeff-Com: 0.376D+00 0.545D+00 Coeff: 0.169D-04-0.235D-02-0.140D-02-0.210D-02 0.789D-02 0.775D-01 Coeff: 0.376D+00 0.545D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=5.23D-07 DE=-6.64D-11 OVMax= 9.55D-07 SCF Done: E(RB3LYP) = -2029.28170381 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0225 KE= 1.984622685546D+03 PE=-1.574888631990D+04 EE= 6.218556187511D+03 Leave Link 502 at Sun Oct 29 06:23:43 2023, MaxMem= 1073741824 cpu: 1881.7 elap: 235.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28979 LenP2D= 84852. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:23:45 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:23:45 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:25:13 2023, MaxMem= 1073741824 cpu: 700.0 elap: 87.6 (Enter /opt/g16/l716.exe) Dipole =-1.95359972D-01 8.13150441D-01 1.87271213D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000527329 0.000499029 -0.000236413 2 13 0.000779690 -0.000342573 0.000059099 3 6 0.000661286 -0.000358352 0.000570741 4 6 0.000075729 0.000183792 0.000004112 5 1 0.000033300 0.000097421 0.000355477 6 6 -0.000146404 0.000018611 -0.000233761 7 1 -0.000014382 -0.000022270 0.000037037 8 6 -0.000164210 -0.000058149 0.000032390 9 1 -0.000026216 0.000046633 0.000060960 10 6 0.000060972 0.000125308 0.000022071 11 6 0.000076130 -0.000030918 -0.000128176 12 1 0.000035724 0.000082790 -0.000028253 13 6 0.000248435 -0.000101621 0.000128099 14 1 -0.000002192 -0.000042233 -0.000042767 15 6 -0.000036918 -0.000146912 -0.000058266 16 1 0.000086875 0.000088748 -0.000064548 17 6 -0.000039335 0.000133395 -0.000247947 18 6 -0.000144485 0.000283666 0.000191092 19 6 -0.000230324 -0.001643080 -0.000507052 20 6 0.000254224 0.000328426 -0.000230110 21 6 0.000381997 -0.000000808 0.000146313 22 1 -0.000227331 -0.000167529 0.000055162 23 1 0.000094818 -0.000095993 -0.000002346 24 1 0.000099611 0.000015945 0.000062983 25 6 -0.000343023 -0.000099136 -0.000182155 26 1 0.000189556 0.000101509 -0.000069174 27 1 0.000152647 -0.000107716 -0.000099677 28 1 0.000141955 -0.000010925 -0.000101686 29 6 -0.000110364 -0.000133560 -0.000030928 30 1 -0.000046554 0.000226075 0.000119594 31 1 -0.000055260 0.000136588 0.000100431 32 1 0.000008529 -0.000047914 0.000118526 33 6 -0.000302722 0.000156029 0.000359254 34 6 0.000179324 0.000370368 -0.000304918 35 6 0.000023806 -0.000061811 0.000120989 36 1 0.000057707 -0.000030488 0.000002840 37 6 -0.000109898 0.000123337 0.000075222 38 1 0.000033669 -0.000010104 0.000000603 39 6 -0.000047380 0.000048009 -0.000000472 40 1 0.000015984 -0.000014202 -0.000044411 41 6 -0.000145195 -0.000438114 -0.000145436 42 6 0.000051427 -0.000235494 -0.000261138 43 1 -0.000063119 -0.000074068 0.000128624 44 1 0.000052642 0.000098421 -0.000072886 45 1 -0.000008633 -0.000007739 0.000277551 46 6 0.000110926 0.000136648 -0.000044462 47 1 -0.000031724 -0.000073388 -0.000026811 48 1 0.000052115 -0.000287065 -0.000062752 49 1 -0.000046783 -0.000043066 0.000089689 50 6 -0.001817132 0.000000223 0.001013879 51 53 -0.000128780 0.000014471 -0.000184850 52 53 -0.000141125 -0.000413169 0.000165796 53 53 0.000330477 0.000202368 -0.000230711 54 53 -0.000344896 0.000085849 -0.000025695 55 7 -0.000565572 0.001182606 0.000111494 56 7 0.000412322 0.000120176 -0.000418632 57 7 0.000609010 0.000503648 -0.000469492 58 7 0.000271833 -0.000946415 -0.000130749 59 6 -0.000135558 0.000314669 -0.000260579 60 1 0.000059005 0.000035940 0.000272617 61 1 0.000006432 -0.000001892 0.000085827 62 1 0.000182141 -0.000252436 0.000069344 63 6 -0.000491645 0.000950145 -0.000022924 64 6 -0.000012571 -0.000028510 0.000068437 65 6 -0.000003768 0.000046487 -0.000110492 66 6 0.000158119 -0.000119171 0.000194555 67 1 -0.000003718 -0.000033106 -0.000015464 68 6 -0.000082464 -0.000014412 -0.000086823 69 1 -0.000034103 0.000047496 0.000082496 70 6 0.000007929 -0.000221522 -0.000010356 71 1 -0.000014987 0.000018336 0.000058188 72 6 0.000483211 0.000245512 -0.000195517 73 6 0.000021213 -0.000230194 0.000472679 74 1 -0.000207124 -0.000038982 -0.000135713 75 1 -0.000052353 -0.000021434 -0.000039738 76 1 0.000149190 0.000015191 -0.000179996 77 1 0.000209280 -0.000147409 0.000158553 78 1 0.000075133 0.000125542 -0.000004097 79 1 -0.000028797 -0.000055527 -0.000124354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817132 RMS 0.000286551 Leave Link 716 at Sun Oct 29 06:25:13 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785571 RMS 0.000373114 Search for a local minimum. Step number 20 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37311D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -2.24D-04 DEPred=-1.99D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 2.0182D+00 8.4734D-01 Trust test= 1.12D+00 RLast= 2.82D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00102 0.00268 0.00309 0.00338 0.00535 Eigenvalues --- 0.00889 0.00916 0.00963 0.01062 0.01215 Eigenvalues --- 0.01292 0.01368 0.01409 0.01506 0.01521 Eigenvalues --- 0.01531 0.01549 0.01579 0.01640 0.01647 Eigenvalues --- 0.01672 0.01714 0.01741 0.01788 0.01807 Eigenvalues --- 0.01837 0.01927 0.01947 0.02011 0.02015 Eigenvalues --- 0.02029 0.02043 0.02062 0.02087 0.02093 Eigenvalues --- 0.02095 0.02105 0.02108 0.02123 0.02125 Eigenvalues --- 0.02143 0.02146 0.02155 0.02161 0.02217 Eigenvalues --- 0.02265 0.02307 0.02350 0.02502 0.03688 Eigenvalues --- 0.04099 0.04263 0.05188 0.05224 0.05255 Eigenvalues --- 0.05292 0.05610 0.05744 0.05766 0.05812 Eigenvalues --- 0.05879 0.06113 0.06309 0.07077 0.07118 Eigenvalues --- 0.07127 0.07146 0.07228 0.07321 0.07341 Eigenvalues --- 0.07381 0.07404 0.07426 0.07891 0.07919 Eigenvalues --- 0.08617 0.08772 0.08891 0.09126 0.09982 Eigenvalues --- 0.11049 0.12519 0.13387 0.14181 0.14520 Eigenvalues --- 0.14750 0.15513 0.15762 0.15922 0.15964 Eigenvalues --- 0.15971 0.15976 0.15991 0.15992 0.15995 Eigenvalues --- 0.15996 0.15996 0.15996 0.15998 0.15998 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 0.16002 0.16006 0.16007 Eigenvalues --- 0.16018 0.16028 0.16033 0.16049 0.16118 Eigenvalues --- 0.16182 0.16340 0.16745 0.17889 0.18534 Eigenvalues --- 0.19367 0.19678 0.20405 0.21492 0.22055 Eigenvalues --- 0.22066 0.22101 0.22269 0.23242 0.23392 Eigenvalues --- 0.23465 0.23812 0.23902 0.24116 0.24562 Eigenvalues --- 0.24647 0.24736 0.24892 0.24905 0.24977 Eigenvalues --- 0.25087 0.25145 0.25424 0.26101 0.27102 Eigenvalues --- 0.28675 0.28821 0.29332 0.29802 0.31877 Eigenvalues --- 0.32079 0.32559 0.32748 0.32863 0.32996 Eigenvalues --- 0.33080 0.33129 0.33259 0.33302 0.33358 Eigenvalues --- 0.33464 0.33544 0.33674 0.33698 0.33731 Eigenvalues --- 0.33824 0.33920 0.33935 0.33956 0.33981 Eigenvalues --- 0.33998 0.34014 0.34038 0.34045 0.34060 Eigenvalues --- 0.34158 0.34245 0.34483 0.34711 0.34719 Eigenvalues --- 0.34818 0.34818 0.34824 0.34859 0.34943 Eigenvalues --- 0.34967 0.34976 0.34996 0.35051 0.35080 Eigenvalues --- 0.35329 0.35833 0.37137 0.37280 0.38140 Eigenvalues --- 0.39584 0.39795 0.39903 0.40285 0.40666 Eigenvalues --- 0.40779 0.41091 0.41196 0.41355 0.41573 Eigenvalues --- 0.42349 0.42566 0.42899 0.43612 0.44547 Eigenvalues --- 0.45132 0.45200 0.45329 0.45337 0.45875 Eigenvalues --- 0.46153 0.46262 0.46351 0.46860 0.49888 Eigenvalues --- 0.49984 0.53125 0.55478 0.62385 0.68779 Eigenvalues --- 3.19559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-1.63967404D-04. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -2.24D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8913918740D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.60D-04 Info= 0 Equed=N FErr= 5.84D-13 BErr= 4.95D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.14767 0.48117 -0.53788 -0.23856 0.00179 RFO-DIIS coefs: 0.14581 Iteration 1 RMS(Cart)= 0.03268091 RMS(Int)= 0.00025087 Iteration 2 RMS(Cart)= 0.00057125 RMS(Int)= 0.00004648 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004648 ITry= 1 IFail=0 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74969 -0.00018 -0.00059 -0.00154 -0.00213 4.74756 R2 4.72694 0.00045 -0.00276 0.00241 -0.00035 4.72659 R3 3.62392 -0.00035 -0.00107 -0.00064 -0.00172 3.62220 R4 3.62691 0.00020 -0.00021 0.00116 0.00096 3.62787 R5 4.73784 0.00008 -0.00261 0.00067 -0.00194 4.73590 R6 4.74192 0.00023 0.00007 0.00139 0.00145 4.74337 R7 3.65789 -0.00013 0.00048 -0.00069 -0.00029 3.65761 R8 3.62551 0.00030 0.00004 0.00130 0.00141 3.62691 R9 2.62340 0.00012 -0.00110 0.00062 -0.00047 2.62293 R10 2.70785 -0.00034 -0.00245 0.00152 -0.00093 2.70692 R11 2.68413 0.00036 0.00115 0.00014 0.00130 2.68542 R12 2.04629 -0.00005 -0.00097 0.00029 -0.00068 2.04560 R13 2.65306 0.00044 -0.00012 0.00014 0.00003 2.65309 R14 2.05062 -0.00003 -0.00012 -0.00001 -0.00013 2.05049 R15 2.59044 0.00045 0.00026 -0.00011 0.00015 2.59059 R16 2.05114 0.00005 -0.00032 0.00018 -0.00014 2.05100 R17 2.68045 -0.00018 0.00019 -0.00051 -0.00032 2.68013 R18 2.67924 -0.00007 0.00026 -0.00036 -0.00011 2.67913 R19 2.73426 -0.00074 0.00018 -0.00008 0.00011 2.73437 R20 2.05117 0.00008 -0.00036 0.00025 -0.00011 2.05106 R21 2.58939 0.00049 0.00010 -0.00008 0.00002 2.58941 R22 2.05056 -0.00003 -0.00016 -0.00001 -0.00017 2.05039 R23 2.65364 0.00032 0.00026 -0.00005 0.00021 2.65385 R24 2.04737 -0.00012 -0.00041 -0.00010 -0.00051 2.04687 R25 2.62656 -0.00037 -0.00049 -0.00034 -0.00082 2.62573 R26 2.71275 -0.00080 -0.00192 0.00096 -0.00095 2.71179 R27 2.69591 -0.00019 0.00066 0.00006 0.00072 2.69662 R28 2.91155 0.00017 0.00020 -0.00001 0.00019 2.91174 R29 2.58621 0.00139 -0.00364 0.00341 -0.00023 2.58597 R30 2.53050 -0.00016 -0.00006 -0.00006 -0.00012 2.53039 R31 2.92489 0.00007 -0.00006 0.00035 0.00029 2.92518 R32 2.91795 0.00017 -0.00092 0.00045 -0.00047 2.91748 R33 2.91207 0.00017 -0.00029 0.00052 0.00024 2.91231 R34 2.05730 0.00029 -0.00137 0.00053 -0.00083 2.05646 R35 2.05687 0.00013 -0.00080 0.00055 -0.00025 2.05661 R36 2.06676 -0.00006 -0.00002 -0.00014 -0.00016 2.06659 R37 2.06763 0.00008 -0.00029 0.00021 -0.00007 2.06756 R38 2.06126 0.00016 -0.00066 0.00034 -0.00032 2.06094 R39 2.06206 -0.00004 -0.00066 0.00019 -0.00047 2.06159 R40 2.05699 0.00026 -0.00089 0.00076 -0.00013 2.05686 R41 2.06371 0.00001 -0.00017 0.00006 -0.00011 2.06360 R42 2.06613 -0.00012 0.00019 -0.00028 -0.00008 2.06605 R43 2.66805 0.00029 -0.00097 0.00057 -0.00039 2.66766 R44 2.65565 0.00074 -0.00173 0.00184 0.00011 2.65577 R45 2.69799 0.00006 0.00011 0.00020 0.00030 2.69829 R46 2.63973 -0.00006 -0.00009 -0.00011 -0.00020 2.63953 R47 2.85114 -0.00016 0.00103 -0.00057 0.00045 2.85159 R48 2.05219 0.00005 -0.00026 0.00015 -0.00012 2.05208 R49 2.63420 -0.00014 0.00002 -0.00022 -0.00020 2.63400 R50 2.05152 0.00003 -0.00025 0.00012 -0.00013 2.05139 R51 2.62629 -0.00003 0.00009 -0.00010 -0.00002 2.62628 R52 2.05321 0.00002 -0.00026 0.00011 -0.00015 2.05306 R53 2.64732 -0.00004 -0.00036 0.00008 -0.00028 2.64704 R54 2.84706 0.00001 0.00054 0.00003 0.00057 2.84764 R55 2.06523 -0.00009 -0.00004 -0.00015 -0.00019 2.06504 R56 2.06427 0.00007 -0.00036 0.00022 -0.00014 2.06413 R57 2.06646 0.00027 -0.00110 0.00084 -0.00026 2.06620 R58 2.06866 0.00006 -0.00032 0.00019 -0.00013 2.06853 R59 2.05452 -0.00025 -0.00001 -0.00045 -0.00047 2.05405 R60 2.06811 0.00009 -0.00068 0.00028 -0.00040 2.06771 R61 2.57133 0.00134 -0.00600 0.00394 -0.00210 2.56923 R62 2.51394 -0.00008 -0.00156 0.00092 -0.00059 2.51334 R63 2.82521 0.00017 -0.00100 0.00083 -0.00017 2.82504 R64 2.70253 -0.00037 0.00064 -0.00038 0.00026 2.70279 R65 2.06260 0.00003 -0.00059 0.00014 -0.00044 2.06215 R66 2.05686 0.00002 -0.00056 0.00017 -0.00039 2.05646 R67 2.06844 0.00031 -0.00202 0.00098 -0.00104 2.06740 R68 2.65475 0.00020 -0.00093 0.00074 -0.00019 2.65456 R69 2.66902 -0.00038 0.00138 -0.00088 0.00050 2.66952 R70 2.84209 0.00024 0.00112 -0.00024 0.00088 2.84296 R71 2.64689 -0.00003 -0.00004 0.00012 0.00008 2.64697 R72 2.06809 0.00022 -0.00042 0.00026 -0.00017 2.06792 R73 2.05875 0.00009 -0.00125 0.00034 -0.00090 2.05784 R74 2.06504 0.00007 -0.00030 0.00024 -0.00006 2.06498 R75 2.05257 0.00003 -0.00020 0.00012 -0.00008 2.05250 R76 2.62685 0.00005 -0.00073 0.00011 -0.00061 2.62624 R77 2.05159 0.00003 -0.00027 0.00013 -0.00014 2.05145 R78 2.63227 0.00005 0.00001 0.00004 0.00005 2.63233 R79 2.05226 0.00003 -0.00024 0.00011 -0.00014 2.05212 R80 2.63943 0.00025 -0.00072 0.00042 -0.00030 2.63912 R81 2.85080 -0.00028 0.00141 -0.00069 0.00072 2.85151 R82 2.07280 -0.00021 0.00060 -0.00040 0.00020 2.07301 R83 2.06389 0.00004 -0.00031 0.00016 -0.00015 2.06375 R84 2.06534 0.00022 -0.00171 0.00087 -0.00084 2.06450 A1 1.98401 0.00014 0.00229 -0.00030 0.00202 1.98603 A2 1.96783 -0.00035 0.00889 -0.00305 0.00589 1.97373 A3 2.06876 0.00011 -0.00499 0.00036 -0.00460 2.06416 A4 2.10874 0.00014 -0.01358 0.00579 -0.00776 2.10098 A5 1.99941 -0.00038 0.00574 -0.00316 0.00254 2.00194 A6 1.22097 0.00042 -0.00064 0.00111 0.00048 1.22145 A7 1.98809 0.00005 -0.00371 0.00083 -0.00281 1.98528 A8 2.18391 -0.00036 0.00308 -0.00044 0.00266 2.18657 A9 1.93825 0.00007 0.00972 -0.00019 0.00952 1.94777 A10 1.92416 0.00012 -0.00114 0.00078 -0.00051 1.92365 A11 2.09171 -0.00009 -0.00609 -0.00222 -0.00835 2.08336 A12 1.22860 0.00024 -0.00066 0.00058 -0.00003 1.22857 A13 2.09405 -0.00033 0.00013 -0.00067 -0.00055 2.09350 A14 2.03685 0.00265 -0.00049 0.00114 0.00065 2.03750 A15 2.14723 -0.00231 0.00086 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0.00253 0.00962 0.01215 0.08758 D139 -2.01277 0.00011 0.00296 0.00913 0.01209 -2.00068 D140 -3.13870 -0.00001 0.00053 -0.00041 0.00012 -3.13858 D141 -0.01632 -0.00002 0.00073 -0.00034 0.00039 -0.01593 D142 -0.01706 -0.00001 0.00033 -0.00065 -0.00032 -0.01739 D143 3.10531 -0.00002 0.00054 -0.00058 -0.00005 3.10527 D144 -3.11353 -0.00001 0.00070 -0.00098 -0.00029 -3.11382 D145 0.02527 -0.00001 0.00039 -0.00067 -0.00029 0.02498 D146 0.00883 -0.00001 0.00091 -0.00091 -0.00001 0.00882 D147 -3.13556 -0.00002 0.00059 -0.00060 -0.00001 -3.13557 D148 0.01805 0.00002 -0.00029 0.00041 0.00013 0.01817 D149 -3.12798 0.00004 -0.00107 -0.00000 -0.00109 -3.12907 D150 -3.12630 0.00002 -0.00059 0.00072 0.00013 -3.12618 D151 0.01086 0.00003 -0.00138 0.00031 -0.00109 0.00977 D152 2.12283 0.00007 -0.01856 0.00444 -0.01412 2.10871 D153 0.01478 -0.00000 -0.01814 0.00391 -0.01423 0.00055 D154 -2.08229 0.00002 -0.01826 0.00373 -0.01453 -2.09683 D155 -1.01413 0.00006 -0.01773 0.00488 -0.01285 -1.02698 D156 -3.12218 -0.00001 -0.01731 0.00435 -0.01296 -3.13514 D157 1.06393 0.00001 -0.01743 0.00417 -0.01326 1.05067 D158 0.04668 0.00021 0.00160 0.00699 0.00858 0.05526 D159 2.39149 0.00085 0.00140 0.01058 0.01199 2.40348 D160 -3.13579 -0.00016 0.01058 -0.00245 0.00806 -3.12774 D161 -0.79099 0.00048 0.01037 0.00113 0.01147 -0.77951 D162 -0.04708 -0.00020 -0.00165 -0.00703 -0.00862 -0.05570 D163 -3.08365 -0.00039 0.01391 -0.00408 0.00946 -3.07419 D164 3.13489 0.00018 -0.01043 0.00234 -0.00802 3.12687 D165 0.09833 -0.00001 0.00514 0.00528 0.01006 0.10838 D166 2.40092 0.00026 -0.03525 0.00999 -0.02521 2.37572 D167 0.25032 0.00014 -0.03327 0.00873 -0.02449 0.22583 D168 -1.82983 0.00028 -0.03554 0.01021 -0.02528 -1.85511 D169 -0.78652 -0.00017 -0.02506 -0.00066 -0.02577 -0.81230 D170 -2.93713 -0.00029 -0.02307 -0.00193 -0.02506 -2.96219 D171 1.26590 -0.00015 -0.02535 -0.00045 -0.02584 1.24006 D172 1.55720 -0.00013 -0.01614 -0.00105 -0.01721 1.53999 D173 -1.53033 -0.00010 -0.01932 0.00285 -0.01650 -1.54683 D174 -1.76423 0.00010 -0.04298 -0.00613 -0.04909 -1.81333 D175 1.43142 0.00013 -0.04616 -0.00223 -0.04838 1.38304 D176 0.08451 -0.00010 -0.00108 -0.00326 -0.00434 0.08017 D177 -3.09068 -0.00005 -0.00431 0.00146 -0.00285 -3.09353 D178 -3.11315 -0.00010 0.00235 -0.00730 -0.00495 -3.11811 D179 -0.00516 -0.00005 -0.00087 -0.00259 -0.00346 -0.00863 D180 3.09945 -0.00003 0.00543 -0.00165 0.00378 3.10323 D181 -0.04091 -0.00000 0.00511 0.00003 0.00515 -0.03576 D182 0.01197 0.00003 0.00231 0.00225 0.00455 0.01653 D183 -3.12839 0.00006 0.00198 0.00393 0.00592 -3.12247 D184 1.48120 0.00014 0.02386 0.00853 0.03238 1.51359 D185 -0.60752 0.00010 0.02406 0.00795 0.03201 -0.57551 D186 -2.72672 0.00018 0.02334 0.00864 0.03198 -2.69474 D187 -1.62633 0.00008 0.02710 0.00373 0.03083 -1.59550 D188 2.56813 0.00004 0.02730 0.00315 0.03046 2.59859 D189 0.44893 0.00012 0.02658 0.00384 0.03043 0.47936 D190 3.13863 -0.00000 0.00049 -0.00054 -0.00005 3.13858 D191 -0.00313 0.00002 -0.00099 0.00088 -0.00011 -0.00323 D192 -0.03566 0.00005 -0.00260 0.00406 0.00146 -0.03420 D193 3.10577 0.00007 -0.00408 0.00548 0.00140 3.10717 D194 3.13594 0.00003 0.00050 0.00080 0.00130 3.13724 D195 0.00439 0.00002 0.00137 0.00113 0.00251 0.00690 D196 -0.00582 0.00005 -0.00100 0.00224 0.00124 -0.00458 D197 -3.13737 0.00004 -0.00013 0.00258 0.00245 -3.13492 D198 3.13105 0.00001 -0.00224 -0.00028 -0.00251 3.12854 D199 0.00272 -0.00003 0.00013 -0.00149 -0.00136 0.00135 D200 -0.00050 -0.00001 -0.00136 0.00006 -0.00130 -0.00181 D201 -3.12883 -0.00005 0.00100 -0.00116 -0.00015 -3.12899 D202 -0.01069 0.00000 -0.00193 -0.00017 -0.00210 -0.01279 D203 3.12969 -0.00003 -0.00161 -0.00183 -0.00344 3.12625 D204 -3.13917 -0.00003 0.00041 -0.00138 -0.00097 -3.14014 D205 0.00121 -0.00006 0.00072 -0.00303 -0.00230 -0.00109 D206 -1.19282 -0.00009 -0.03217 -0.00202 -0.03419 -1.22701 D207 3.01005 -0.00010 -0.03054 -0.00237 -0.03291 2.97714 D208 0.90614 -0.00006 -0.02871 -0.00223 -0.03094 0.87520 D209 1.95002 -0.00005 -0.03250 -0.00031 -0.03282 1.91720 D210 -0.13030 -0.00007 -0.03086 -0.00067 -0.03153 -0.16183 D211 -2.23420 -0.00003 -0.02904 -0.00053 -0.02956 -2.26376 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.203700 0.001800 NO RMS Displacement 0.032723 0.001200 NO Predicted change in Energy=-6.921023D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:25:14 2023, MaxMem= 1073741824 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.20D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.189678 -0.110068 -1.135981 2 13 0 2.386782 -0.070190 0.943054 3 6 0 -1.222374 2.373182 0.164860 4 6 0 -2.357561 3.144391 0.372493 5 1 0 -3.292429 2.634867 0.567899 6 6 0 -2.343684 4.546325 0.298515 7 1 0 -3.254622 5.105383 0.485680 8 6 0 -1.179138 5.183826 -0.043156 9 1 0 -1.137557 6.265404 -0.123312 10 6 0 -0.004861 4.442004 -0.329930 11 6 0 1.155037 5.150353 -0.733484 12 1 0 1.099964 6.232082 -0.803260 13 6 0 2.316565 4.483134 -1.022057 14 1 0 3.212476 5.018938 -1.317904 15 6 0 2.349057 3.084254 -0.902481 16 1 0 3.286693 2.566862 -1.064863 17 6 0 1.239182 2.333761 -0.534259 18 6 0 0.005681 2.998859 -0.225393 19 6 0 -2.203759 0.391710 1.170181 20 6 0 -2.144673 0.700801 2.678531 21 6 0 -2.026923 -0.622512 3.472947 22 1 0 -1.184326 -1.220468 3.131288 23 1 0 -2.935585 -1.218664 3.414956 24 1 0 -1.852857 -0.370676 4.522817 25 6 0 -3.420805 1.420756 3.165013 26 1 0 -3.329226 1.582380 4.243234 27 1 0 -4.311499 0.814689 2.995421 28 1 0 -3.548996 2.395163 2.691450 29 6 0 -0.907927 1.552729 3.024587 30 1 0 -0.962351 2.563697 2.624973 31 1 0 0.009162 1.084762 2.660660 32 1 0 -0.831275 1.624813 4.112816 33 6 0 -3.940097 -1.424895 1.107019 34 6 0 -5.284804 -0.996305 1.136570 35 6 0 -6.250918 -1.876131 1.630048 36 1 0 -7.285819 -1.549663 1.670110 37 6 0 -5.907895 -3.162093 2.044135 38 1 0 -6.671568 -3.834385 2.422611 39 6 0 -4.587875 -3.586226 1.948703 40 1 0 -4.317023 -4.595725 2.245156 41 6 0 -3.583662 -2.734875 1.470301 42 6 0 -5.697506 0.352056 0.599283 43 1 0 -5.165346 1.179277 1.075368 44 1 0 -6.767283 0.511103 0.752187 45 1 0 -5.496476 0.426696 -0.472866 46 6 0 -2.170363 -3.248167 1.370894 47 1 0 -1.804445 -3.576620 2.348860 48 1 0 -1.478185 -2.499686 0.993872 49 1 0 -2.122314 -4.108440 0.696459 50 6 0 2.225343 0.316046 -1.350644 51 53 0 -3.546198 1.231953 -2.770143 52 53 0 -0.911343 -1.985847 -2.186380 53 53 0 1.472012 -2.042123 2.190195 54 53 0 3.745336 1.486045 2.368879 55 7 0 -1.385862 0.963232 0.233682 56 7 0 -2.970207 -0.526309 0.567868 57 7 0 1.442180 0.925791 -0.421494 58 7 0 3.041378 -0.572002 -0.789957 59 6 0 2.148467 0.562834 -2.823077 60 1 0 3.145177 0.660491 -3.256488 61 1 0 1.553126 1.447068 -3.042054 62 1 0 1.671275 -0.310899 -3.276681 63 6 0 4.043709 -1.324557 -1.478884 64 6 0 3.846033 -2.680727 -1.787110 65 6 0 2.547593 -3.387153 -1.507236 66 6 0 4.889254 -3.376983 -2.410751 67 1 0 4.743971 -4.426604 -2.649234 68 6 0 6.090437 -2.752353 -2.724417 69 1 0 6.887290 -3.312152 -3.204146 70 6 0 6.271731 -1.407971 -2.407989 71 1 0 7.211875 -0.915939 -2.638835 72 6 0 5.262975 -0.676535 -1.777271 73 6 0 5.495088 0.773145 -1.428702 74 1 0 4.894650 1.444741 -2.054653 75 1 0 6.542369 1.040092 -1.585535 76 1 0 5.243677 0.989377 -0.387759 77 1 0 1.852296 -3.256896 -2.342152 78 1 0 2.050012 -3.010211 -0.614954 79 1 0 2.712643 -4.460120 -1.382394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551554 0.0343601 0.0331583 Leave Link 202 at Sun Oct 29 06:25:14 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5517.2907384909 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2606565097 Hartrees. Nuclear repulsion after empirical dispersion term = 5517.0300819811 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:25:14 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28986 LenP2D= 84848. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.10D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 782 786 787 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:25:17 2023, MaxMem= 1073741824 cpu: 25.0 elap: 3.2 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:25:17 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.004183 -0.000755 0.000514 Ang= -0.49 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97690082388 Leave Link 401 at Sun Oct 29 06:25:26 2023, MaxMem= 1073741824 cpu: 66.9 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27792575529 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27792575529 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.539 Goal= None Shift= 0.000 GapD= 0.539 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.62D-04 MaxDP=6.10D-03 OVMax= 9.94D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.62D-04 CP: 1.00D+00 E= -2029.28167782030 Delta-E= -0.003752065012 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28167782030 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.784D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.782D-01 0.108D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=8.88D-04 DE=-3.75D-03 OVMax= 2.02D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.05D+00 E= -2029.28172878517 Delta-E= -0.000050964869 Rises=F Damp=F DIIS: error= 8.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28172878517 IErMin= 3 ErrMin= 8.91D-05 ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.574D+00 0.471D+00 Coeff: -0.450D-01 0.574D+00 0.471D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=6.92D-04 DE=-5.10D-05 OVMax= 1.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28173487116 Delta-E= -0.000006085989 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28173487116 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=6.92D-04 DE=-6.09D-06 OVMax= 1.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28174653616 Delta-E= -0.000011665003 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28174653616 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.397D+00 0.603D+00 Coeff-En: 0.240D+00 0.760D+00 Coeff: 0.397D+00 0.603D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.12D-03 DE=-1.17D-05 OVMax= 1.94D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.00D+00 E= -2029.28174532659 Delta-E= 0.000001209565 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28174653616 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.904D-03 0.509D+00 0.492D+00 Coeff-En: 0.000D+00 0.513D+00 0.487D+00 Coeff: -0.903D-03 0.509D+00 0.492D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.72D-04 DE= 1.21D-06 OVMax= 1.04D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.01D+00 4.89D-01 E= -2029.28176219495 Delta-E= -0.000016868357 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28176219495 IErMin= 4 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.341D+00 0.336D+00 0.327D+00 Coeff: -0.406D-02 0.341D+00 0.336D+00 0.327D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=6.52D-05 DE=-1.69D-05 OVMax= 1.55D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.01D+00 4.95D-01 3.77D-01 E= -2029.28176249278 Delta-E= -0.000000297830 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28176249278 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.190D+00 0.188D+00 0.196D+00 0.428D+00 Coeff: -0.241D-02 0.190D+00 0.188D+00 0.196D+00 0.428D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=9.66D-06 DE=-2.98D-07 OVMax= 2.64D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.01D+00 4.96D-01 3.95D-01 7.91D-01 E= -2029.28176249617 Delta-E= -0.000000003389 Rises=F Damp=F DIIS: error= 6.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28176249617 IErMin= 6 ErrMin= 6.76D-07 ErrMax= 6.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-03 0.606D-01 0.601D-01 0.679D-01 0.300D+00 0.513D+00 Coeff: -0.819D-03 0.606D-01 0.601D-01 0.679D-01 0.300D+00 0.513D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=3.33D-06 DE=-3.39D-09 OVMax= 7.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.01D+00 4.96D-01 3.93D-01 8.34D-01 CP: 6.99D-01 E= -2029.28176249687 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28176249687 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 7.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.101D-01 0.101D-01 0.136D-01 0.118D+00 0.297D+00 Coeff-Com: 0.551D+00 Coeff: -0.158D-03 0.101D-01 0.101D-01 0.136D-01 0.118D+00 0.297D+00 Coeff: 0.551D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.21D-06 DE=-7.03D-10 OVMax= 2.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.01D+00 4.96D-01 3.94D-01 8.39D-01 CP: 7.36D-01 7.20D-01 E= -2029.28176249698 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 8.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28176249698 IErMin= 8 ErrMin= 8.31D-08 ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-12 BMatP= 6.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04-0.471D-02-0.464D-02-0.393D-02 0.189D-01 0.895D-01 Coeff-Com: 0.329D+00 0.576D+00 Coeff: 0.505D-04-0.471D-02-0.464D-02-0.393D-02 0.189D-01 0.895D-01 Coeff: 0.329D+00 0.576D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=3.35D-07 DE=-1.12D-10 OVMax= 7.79D-07 SCF Done: E(RB3LYP) = -2029.28176250 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0225 KE= 1.984637802105D+03 PE=-1.575009614619D+04 EE= 6.219146499609D+03 Leave Link 502 at Sun Oct 29 06:28:58 2023, MaxMem= 1073741824 cpu: 1693.3 elap: 212.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28986 LenP2D= 84848. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:29:00 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:29:00 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:30:28 2023, MaxMem= 1073741824 cpu: 700.5 elap: 87.7 (Enter /opt/g16/l716.exe) Dipole =-2.31524135D-01 8.38560871D-01 1.93087892D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000463813 0.000192458 -0.000341453 2 13 0.000500287 -0.000331568 0.000129835 3 6 0.000571910 -0.000541143 0.000432048 4 6 0.000164166 0.000143907 -0.000149664 5 1 0.000300736 -0.000035593 0.000336135 6 6 -0.000247730 0.000075583 -0.000140191 7 1 0.000019315 -0.000010760 -0.000001520 8 6 -0.000023233 -0.000099783 0.000020074 9 1 -0.000043006 0.000103140 0.000036306 10 6 -0.000002143 -0.000021267 0.000037518 11 6 0.000061037 -0.000008253 -0.000118960 12 1 0.000015843 0.000135768 -0.000022669 13 6 0.000273543 -0.000158816 0.000111262 14 1 -0.000044746 -0.000017586 -0.000022162 15 6 -0.000220879 -0.000004604 -0.000067839 16 1 0.000005601 0.000121969 -0.000001262 17 6 0.000081195 -0.000110927 -0.000275437 18 6 -0.000258883 0.000396909 0.000131702 19 6 0.000257982 -0.000866223 -0.000555897 20 6 0.000146150 -0.000097332 -0.000358733 21 6 0.000472128 0.000245523 0.000227148 22 1 -0.000469182 -0.000426180 0.000082791 23 1 0.000155429 -0.000176876 0.000016415 24 1 0.000114019 -0.000020404 0.000016525 25 6 -0.000360919 -0.000031009 -0.000146919 26 1 0.000158736 0.000125598 -0.000095239 27 1 0.000213668 -0.000208204 -0.000063842 28 1 0.000170808 0.000160900 -0.000020378 29 6 -0.000007215 -0.000175988 0.000067192 30 1 -0.000022520 0.000311953 0.000196510 31 1 -0.000095208 0.000108726 0.000065942 32 1 -0.000064623 0.000007554 0.000112535 33 6 -0.000483783 0.000068962 0.000554940 34 6 0.000190697 0.000579690 -0.000209355 35 6 0.000098475 -0.000027416 0.000148981 36 1 0.000105765 -0.000022826 -0.000009622 37 6 -0.000141259 0.000111476 0.000043186 38 1 0.000062431 -0.000045532 -0.000010055 39 6 -0.000001691 -0.000006441 -0.000014993 40 1 0.000020446 -0.000073327 -0.000055050 41 6 -0.000365054 -0.000355995 -0.000193551 42 6 0.000060216 -0.000351386 -0.000411898 43 1 -0.000029381 -0.000076435 0.000068104 44 1 0.000105261 0.000128800 -0.000073137 45 1 -0.000003352 -0.000069629 0.000363390 46 6 0.000340570 0.000149873 -0.000054575 47 1 -0.000015798 -0.000076423 -0.000085385 48 1 -0.000098025 -0.000101027 -0.000026782 49 1 -0.000046096 -0.000139329 0.000169126 50 6 -0.001646687 0.000194705 0.001794512 51 53 -0.000158690 0.000147102 -0.000018146 52 53 -0.000300799 -0.000530367 0.000203768 53 53 0.000584899 0.000131732 -0.000306848 54 53 -0.000378348 0.000055397 0.000003330 55 7 -0.000464344 0.001487821 0.000219030 56 7 0.000041244 -0.000133214 -0.000699807 57 7 0.000649404 0.000880938 -0.000876914 58 7 -0.000222129 -0.001142892 -0.000581809 59 6 -0.000179766 0.000330035 -0.000163350 60 1 0.000200103 -0.000015365 0.000357324 61 1 0.000057826 0.000093014 0.000162713 62 1 0.000294809 -0.000477875 0.000240845 63 6 -0.000177290 0.001042971 -0.000091166 64 6 0.000116224 -0.000258373 -0.000018755 65 6 -0.000149555 0.000140613 0.000035897 66 6 0.000310778 -0.000177947 0.000153192 67 1 -0.000010907 -0.000074445 0.000021880 68 6 -0.000124065 0.000119757 -0.000085497 69 1 -0.000078530 0.000029526 0.000077965 70 6 -0.000115446 -0.000306260 0.000018673 71 1 -0.000076132 0.000034190 0.000049688 72 6 0.000520737 0.000445255 -0.000142610 73 6 -0.000115724 -0.000350736 0.000581444 74 1 -0.000280547 -0.000056349 -0.000277936 75 1 -0.000102710 0.000011333 -0.000051182 76 1 0.000239030 0.000025699 -0.000477236 77 1 0.000293877 -0.000145328 0.000236953 78 1 0.000126474 0.000146582 -0.000072974 79 1 -0.000011614 -0.000128024 -0.000134078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794512 RMS 0.000324033 Leave Link 716 at Sun Oct 29 06:30:28 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.004257011 RMS 0.000527362 Search for a local minimum. Step number 21 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52736D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -5.87D-05 DEPred=-6.92D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.0182D+00 5.2408D-01 Trust test= 8.48D-01 RLast= 1.75D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 ITU= 0 Eigenvalues --- 0.00132 0.00261 0.00309 0.00335 0.00408 Eigenvalues --- 0.00883 0.00914 0.00963 0.01080 0.01225 Eigenvalues --- 0.01302 0.01397 0.01432 0.01511 0.01527 Eigenvalues --- 0.01534 0.01548 0.01583 0.01646 0.01656 Eigenvalues --- 0.01672 0.01739 0.01784 0.01799 0.01834 Eigenvalues --- 0.01856 0.01925 0.01971 0.02009 0.02015 Eigenvalues --- 0.02031 0.02058 0.02083 0.02092 0.02095 Eigenvalues --- 0.02104 0.02107 0.02121 0.02124 0.02141 Eigenvalues --- 0.02144 0.02154 0.02159 0.02205 0.02238 Eigenvalues --- 0.02288 0.02309 0.02414 0.02780 0.03619 Eigenvalues --- 0.04170 0.04388 0.05196 0.05226 0.05255 Eigenvalues --- 0.05295 0.05561 0.05753 0.05784 0.05820 Eigenvalues --- 0.05878 0.06118 0.06298 0.07051 0.07116 Eigenvalues --- 0.07124 0.07144 0.07210 0.07321 0.07338 Eigenvalues --- 0.07382 0.07404 0.07423 0.07913 0.08109 Eigenvalues --- 0.08629 0.08771 0.08890 0.09135 0.09962 Eigenvalues --- 0.11052 0.12162 0.13347 0.14149 0.14603 Eigenvalues --- 0.14726 0.15449 0.15721 0.15922 0.15962 Eigenvalues --- 0.15972 0.15977 0.15992 0.15992 0.15996 Eigenvalues --- 0.15996 0.15996 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16019 0.16029 0.16042 0.16063 0.16144 Eigenvalues --- 0.16174 0.16366 0.16699 0.17900 0.18552 Eigenvalues --- 0.19395 0.19671 0.20677 0.21699 0.22056 Eigenvalues --- 0.22063 0.22129 0.22264 0.23247 0.23366 Eigenvalues --- 0.23462 0.23755 0.23939 0.24076 0.24559 Eigenvalues --- 0.24615 0.24730 0.24891 0.24904 0.25000 Eigenvalues --- 0.25088 0.25177 0.25428 0.26159 0.27149 Eigenvalues --- 0.28671 0.28820 0.29330 0.29832 0.31932 Eigenvalues --- 0.32069 0.32561 0.32754 0.32869 0.32995 Eigenvalues --- 0.33083 0.33133 0.33260 0.33342 0.33384 Eigenvalues --- 0.33463 0.33551 0.33680 0.33692 0.33758 Eigenvalues --- 0.33824 0.33932 0.33938 0.33959 0.33981 Eigenvalues --- 0.33998 0.34014 0.34038 0.34059 0.34062 Eigenvalues --- 0.34158 0.34277 0.34481 0.34705 0.34798 Eigenvalues --- 0.34818 0.34820 0.34825 0.34894 0.34944 Eigenvalues --- 0.34967 0.34976 0.35007 0.35053 0.35081 Eigenvalues --- 0.35331 0.35828 0.37183 0.37283 0.38145 Eigenvalues --- 0.39697 0.39878 0.39955 0.40304 0.40686 Eigenvalues --- 0.40830 0.41089 0.41244 0.41356 0.41833 Eigenvalues --- 0.42447 0.42726 0.42907 0.43684 0.44631 Eigenvalues --- 0.45117 0.45203 0.45319 0.45336 0.45859 Eigenvalues --- 0.46231 0.46268 0.46356 0.46935 0.49891 Eigenvalues --- 0.49982 0.54270 0.55186 0.63962 0.68707 Eigenvalues --- 3.32254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-1.70555692D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -5.87D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6250295954D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.17D-04 Info= 0 Equed=N FErr= 2.13D-13 BErr= 7.63D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.33140 -0.16120 -0.19125 -0.14525 0.11356 RFO-DIIS coefs: 0.01224 0.04049 Iteration 1 RMS(Cart)= 0.01295646 RMS(Int)= 0.00004668 Iteration 2 RMS(Cart)= 0.00009814 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 ITry= 1 IFail=0 DXMaxC= 6.32D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74756 -0.00001 -0.00057 -0.00016 -0.00073 4.74683 R2 4.72659 0.00064 -0.00083 0.00133 0.00051 4.72710 R3 3.62220 -0.00021 -0.00169 -0.00033 -0.00200 3.62020 R4 3.62787 0.00015 0.00172 0.00045 0.00218 3.63005 R5 4.73590 0.00028 -0.00294 0.00108 -0.00187 4.73403 R6 4.74337 0.00022 -0.00011 0.00134 0.00123 4.74460 R7 3.65761 -0.00004 -0.00218 -0.00074 -0.00291 3.65470 R8 3.62691 0.00008 0.00378 0.00023 0.00399 3.63091 R9 2.62293 0.00020 -0.00075 0.00044 -0.00032 2.62261 R10 2.70692 -0.00049 -0.00139 0.00150 0.00010 2.70702 R11 2.68542 0.00010 0.00011 0.00019 0.00029 2.68572 R12 2.04560 0.00025 -0.00079 0.00032 -0.00047 2.04514 R13 2.65309 0.00070 -0.00019 0.00018 -0.00001 2.65308 R14 2.05049 0.00001 -0.00011 0.00005 -0.00006 2.05043 R15 2.59059 0.00075 0.00033 -0.00021 0.00013 2.59072 R16 2.05100 0.00011 -0.00024 0.00018 -0.00007 2.05093 R17 2.68013 0.00006 -0.00010 -0.00017 -0.00027 2.67986 R18 2.67913 0.00011 0.00003 -0.00006 -0.00003 2.67911 R19 2.73437 -0.00120 -0.00005 -0.00017 -0.00021 2.73415 R20 2.05106 0.00013 -0.00022 0.00020 -0.00002 2.05104 R21 2.58941 0.00082 0.00006 -0.00005 0.00001 2.58942 R22 2.05039 0.00003 -0.00015 0.00007 -0.00008 2.05031 R23 2.65385 0.00052 0.00022 -0.00003 0.00019 2.65404 R24 2.04687 -0.00006 -0.00043 0.00018 -0.00025 2.04662 R25 2.62573 -0.00014 -0.00041 -0.00023 -0.00064 2.62509 R26 2.71179 -0.00107 -0.00135 0.00102 -0.00033 2.71147 R27 2.69662 -0.00030 0.00072 -0.00044 0.00027 2.69690 R28 2.91174 -0.00011 0.00030 0.00015 0.00045 2.91219 R29 2.58597 0.00135 -0.00077 0.00259 0.00180 2.58777 R30 2.53039 -0.00024 -0.00060 -0.00001 -0.00064 2.52975 R31 2.92518 0.00014 0.00054 0.00001 0.00055 2.92573 R32 2.91748 0.00025 -0.00097 0.00051 -0.00046 2.91702 R33 2.91231 0.00016 0.00001 -0.00004 -0.00004 2.91227 R34 2.05646 0.00063 -0.00108 0.00077 -0.00031 2.05615 R35 2.05661 0.00023 -0.00032 0.00011 -0.00021 2.05640 R36 2.06659 -0.00003 -0.00017 0.00008 -0.00009 2.06651 R37 2.06756 0.00011 -0.00013 0.00017 0.00004 2.06760 R38 2.06094 0.00027 -0.00052 0.00044 -0.00008 2.06086 R39 2.06159 0.00015 -0.00033 0.00021 -0.00012 2.06147 R40 2.05686 0.00036 -0.00031 0.00055 0.00024 2.05710 R41 2.06360 0.00005 -0.00009 0.00005 -0.00004 2.06356 R42 2.06605 -0.00011 0.00000 -0.00012 -0.00012 2.06593 R43 2.66766 0.00050 -0.00052 0.00074 0.00022 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3.12896 0.00004 0.00106 -0.00007 0.00098 3.12994 D49 0.00417 0.00008 0.00027 0.00053 0.00079 0.00496 D50 3.14107 0.00011 -0.00007 0.00133 0.00126 -3.14085 D51 3.13591 0.00006 0.00007 0.00043 0.00049 3.13641 D52 -0.01036 0.00009 -0.00027 0.00123 0.00096 -0.00940 D53 0.01059 -0.00015 -0.00186 0.00034 -0.00152 0.00907 D54 -3.14093 -0.00024 -0.00157 -0.00046 -0.00203 3.14023 D55 -3.12090 -0.00014 -0.00166 0.00044 -0.00122 -3.12212 D56 0.01076 -0.00023 -0.00137 -0.00035 -0.00172 0.00904 D57 -3.12625 -0.00002 0.00050 -0.00027 0.00023 -3.12603 D58 -0.00919 0.00005 0.00169 -0.00137 0.00032 -0.00886 D59 0.01053 0.00001 0.00015 0.00055 0.00070 0.01123 D60 3.12759 0.00008 0.00135 -0.00055 0.00080 3.12840 D61 -3.06859 -0.00014 -0.00274 0.00096 -0.00178 -3.07038 D62 0.02932 -0.00005 -0.00148 0.00066 -0.00082 0.02850 D63 0.04882 -0.00007 -0.00156 -0.00012 -0.00168 0.04714 D64 -3.13645 0.00002 -0.00030 -0.00042 -0.00072 -3.13717 D65 -0.02864 -0.00010 -0.00022 0.00020 -0.00001 -0.02865 D66 -3.11281 -0.00030 -0.00126 -0.00095 -0.00223 -3.11504 D67 3.06954 -0.00002 0.00103 -0.00010 0.00094 3.07048 D68 -0.01463 -0.00022 -0.00001 -0.00125 -0.00128 -0.01590 D69 3.13870 0.00017 0.00193 -0.00122 0.00071 3.13941 D70 0.00813 0.00024 0.00158 -0.00033 0.00125 0.00939 D71 -0.06526 0.00069 0.00321 0.00004 0.00323 -0.06204 D72 3.08735 0.00077 0.00286 0.00093 0.00377 3.09112 D73 1.27347 0.00072 0.00193 0.00053 0.00248 1.27595 D74 -0.69980 -0.00042 0.00459 -0.00372 0.00085 -0.69895 D75 -1.80769 0.00033 0.00075 -0.00071 0.00006 -1.80764 D76 2.50222 -0.00081 0.00342 -0.00497 -0.00156 2.50065 D77 -2.22628 0.00000 0.00094 -0.00006 0.00087 -2.22541 D78 1.98136 0.00025 0.00127 0.00029 0.00155 1.98291 D79 -0.16119 0.00029 -0.00084 0.00105 0.00020 -0.16099 D80 0.82474 -0.00015 -0.00070 0.00385 0.00316 0.82790 D81 -1.25080 0.00011 -0.00036 0.00419 0.00383 -1.24697 D82 2.88984 0.00014 -0.00248 0.00495 0.00249 2.89232 D83 3.09430 -0.00029 -0.00177 0.00198 0.00022 3.09452 D84 -0.88743 0.00040 -0.00534 0.00049 -0.00485 -0.89228 D85 0.02918 -0.00014 -0.00045 -0.00132 -0.00178 0.02740 D86 2.33064 0.00055 -0.00403 -0.00281 -0.00685 2.32379 D87 -3.09175 0.00026 0.00198 -0.00209 -0.00011 -3.09186 D88 0.03190 0.00019 0.00137 -0.00079 0.00061 0.03251 D89 -0.02914 0.00014 0.00048 0.00132 0.00181 -0.02733 D90 3.09451 0.00007 -0.00013 0.00263 0.00253 3.09704 D91 0.94914 -0.00015 0.00105 0.00028 0.00133 0.95048 D92 -1.19539 -0.00016 0.00119 -0.00016 0.00104 -1.19435 D93 3.01179 -0.00010 0.00083 0.00072 0.00156 3.01335 D94 3.07041 0.00006 0.00121 0.00129 0.00249 3.07291 D95 0.92588 0.00005 0.00136 0.00085 0.00220 0.92808 D96 -1.15012 0.00011 0.00099 0.00173 0.00272 -1.14741 D97 -1.15842 0.00014 0.00070 0.00152 0.00222 -1.15620 D98 2.98023 0.00013 0.00085 0.00108 0.00193 2.98216 D99 0.90422 0.00019 0.00049 0.00196 0.00245 0.90667 D100 3.11125 0.00000 -0.00961 0.00942 -0.00019 3.11106 D101 1.04875 0.00007 -0.01033 0.01021 -0.00012 1.04863 D102 -1.10059 0.00004 -0.01030 0.00981 -0.00048 -1.10108 D103 1.01456 0.00023 -0.00856 0.00887 0.00031 1.01486 D104 -1.04794 0.00030 -0.00929 0.00966 0.00037 -1.04757 D105 3.08590 0.00027 -0.00925 0.00926 0.00001 3.08591 D106 -1.01324 -0.00024 -0.00675 0.00750 0.00075 -1.01250 D107 -3.07574 -0.00017 -0.00748 0.00829 0.00081 -3.07493 D108 1.05810 -0.00020 -0.00744 0.00789 0.00045 1.05855 D109 1.19334 0.00012 0.00889 -0.00034 0.00855 1.20189 D110 -0.94232 0.00021 0.00944 0.00017 0.00962 -0.93270 D111 -3.00244 0.00014 0.00857 -0.00011 0.00846 -2.99398 D112 -3.00106 -0.00006 0.00738 0.00007 0.00745 -2.99362 D113 1.14646 0.00002 0.00794 0.00059 0.00852 1.15498 D114 -0.91366 -0.00004 0.00706 0.00030 0.00736 -0.90630 D115 -0.97092 -0.00013 0.00663 -0.00033 0.00629 -0.96463 D116 -3.10658 -0.00004 0.00718 0.00018 0.00736 -3.09922 D117 1.11648 -0.00011 0.00631 -0.00010 0.00621 1.12269 D118 0.08022 -0.00004 0.00063 -0.00036 0.00028 0.08049 D119 -3.01655 0.00002 -0.00117 0.00255 0.00138 -3.01517 D120 3.11419 0.00011 -0.00154 0.00247 0.00092 3.11511 D121 0.01742 0.00017 -0.00334 0.00537 0.00203 0.01945 D122 -0.07153 0.00003 -0.00110 0.00018 -0.00092 -0.07244 D123 3.07592 0.00002 -0.00321 0.00148 -0.00172 3.07419 D124 -3.10212 -0.00010 0.00118 -0.00271 -0.00153 -3.10365 D125 0.04532 -0.00011 -0.00093 -0.00141 -0.00234 0.04299 D126 -1.55921 -0.00020 -0.00023 -0.00001 -0.00024 -1.55945 D127 1.60940 -0.00010 0.00072 -0.00200 -0.00128 1.60812 D128 1.47531 -0.00008 -0.00239 0.00274 0.00035 1.47566 D129 -1.63926 0.00002 -0.00144 0.00076 -0.00068 -1.63995 D130 3.12613 0.00002 -0.00045 0.00067 0.00022 3.12635 D131 -0.03562 0.00002 -0.00018 0.00052 0.00035 -0.03528 D132 -0.05952 -0.00003 0.00130 -0.00216 -0.00086 -0.06038 D133 3.06191 -0.00003 0.00157 -0.00230 -0.00073 3.06118 D134 -0.99327 0.00008 0.01374 0.00441 0.01815 -0.97512 D135 -3.09955 0.00007 0.01303 0.00433 0.01736 -3.08219 D136 1.09538 0.00007 0.01279 0.00446 0.01726 1.11264 D137 2.19385 0.00013 0.01193 0.00733 0.01926 2.21311 D138 0.08758 0.00012 0.01121 0.00726 0.01847 0.10605 D139 -2.00068 0.00012 0.01098 0.00739 0.01837 -1.98231 D140 -3.13858 -0.00001 -0.00020 -0.00035 -0.00055 -3.13913 D141 -0.01593 -0.00001 0.00022 -0.00052 -0.00031 -0.01623 D142 -0.01739 -0.00000 0.00007 -0.00049 -0.00042 -0.01781 D143 3.10527 -0.00001 0.00049 -0.00066 -0.00017 3.10509 D144 -3.11382 -0.00001 0.00041 -0.00071 -0.00030 -3.11412 D145 0.02498 -0.00000 -0.00071 0.00033 -0.00038 0.02461 D146 0.00882 -0.00001 0.00082 -0.00088 -0.00005 0.00877 D147 -3.13557 -0.00001 -0.00029 0.00016 -0.00013 -3.13570 D148 0.01817 -0.00000 0.00112 -0.00014 0.00098 0.01915 D149 -3.12907 0.00001 0.00316 -0.00140 0.00176 -3.12731 D150 -3.12618 0.00001 0.00002 0.00088 0.00090 -3.12527 D151 0.00977 0.00002 0.00206 -0.00038 0.00168 0.01145 D152 2.10871 0.00007 0.00521 0.00172 0.00693 2.11564 D153 0.00055 0.00002 0.00418 0.00162 0.00581 0.00636 D154 -2.09683 0.00002 0.00522 0.00149 0.00671 -2.09012 D155 -1.02698 0.00006 0.00308 0.00304 0.00612 -1.02086 D156 -3.13514 0.00001 0.00205 0.00294 0.00499 -3.13015 D157 1.05067 0.00001 0.00309 0.00281 0.00590 1.05657 D158 0.05526 0.00014 -0.00013 0.00048 0.00037 0.05563 D159 2.40348 0.00132 -0.00328 0.00446 0.00120 2.40468 D160 -3.12774 -0.00046 -0.00210 -0.00488 -0.00698 -3.13472 D161 -0.77951 0.00071 -0.00525 -0.00090 -0.00615 -0.78567 D162 -0.05570 -0.00014 0.00016 -0.00047 -0.00027 -0.05597 D163 -3.07419 -0.00048 0.00731 -0.00217 0.00503 -3.06916 D164 3.12687 0.00048 0.00230 0.00488 0.00723 3.13410 D165 0.10838 0.00015 0.00944 0.00317 0.01253 0.12092 D166 2.37572 0.00045 0.00557 0.00567 0.01125 2.38696 D167 0.22583 0.00027 0.00536 0.00469 0.01006 0.23589 D168 -1.85511 0.00045 0.00674 0.00561 0.01236 -1.84275 D169 -0.81230 -0.00027 0.00332 -0.00042 0.00289 -0.80941 D170 -2.96219 -0.00044 0.00311 -0.00140 0.00170 -2.96049 D171 1.24006 -0.00027 0.00449 -0.00047 0.00400 1.24406 D172 1.53999 0.00029 -0.00050 0.01063 0.01014 1.55013 D173 -1.54683 0.00038 -0.00039 0.01163 0.01126 -1.53557 D174 -1.81333 0.00086 -0.01335 0.01398 0.00061 -1.81272 D175 1.38304 0.00095 -0.01324 0.01499 0.00174 1.38477 D176 0.08017 -0.00002 -0.00591 -0.00110 -0.00703 0.07314 D177 -3.09353 -0.00006 -0.00355 -0.00107 -0.00462 -3.09815 D178 -3.11811 -0.00009 -0.00597 -0.00212 -0.00810 -3.12621 D179 -0.00863 -0.00013 -0.00361 -0.00209 -0.00569 -0.01432 D180 3.10323 -0.00002 0.00442 0.00053 0.00493 3.10816 D181 -0.03576 0.00021 0.00763 0.00377 0.01141 -0.02436 D182 0.01653 0.00012 0.00457 0.00154 0.00611 0.02264 D183 -3.12247 0.00034 0.00779 0.00478 0.01259 -3.10988 D184 1.51359 0.00007 0.00683 0.00639 0.01323 1.52681 D185 -0.57551 0.00005 0.00681 0.00604 0.01285 -0.56266 D186 -2.69474 0.00013 0.00724 0.00664 0.01388 -2.68086 D187 -1.59550 0.00011 0.00441 0.00635 0.01076 -1.58474 D188 2.59859 0.00009 0.00439 0.00600 0.01038 2.60897 D189 0.47936 0.00017 0.00482 0.00660 0.01142 0.49078 D190 3.13858 0.00005 0.00024 0.00073 0.00097 3.13955 D191 -0.00323 0.00004 0.00014 0.00113 0.00127 -0.00197 D192 -0.03420 0.00000 0.00258 0.00076 0.00332 -0.03087 D193 3.10717 -0.00000 0.00247 0.00116 0.00362 3.11079 D194 3.13724 0.00001 0.00119 0.00019 0.00138 3.13862 D195 0.00690 0.00004 0.00229 0.00034 0.00263 0.00953 D196 -0.00458 0.00001 0.00109 0.00060 0.00168 -0.00290 D197 -3.13492 0.00004 0.00218 0.00075 0.00293 -3.13199 D198 3.12854 -0.00009 -0.00248 -0.00075 -0.00322 3.12532 D199 0.00135 -0.00005 -0.00128 -0.00092 -0.00219 -0.00084 D200 -0.00181 -0.00006 -0.00138 -0.00060 -0.00198 -0.00378 D201 -3.12899 -0.00002 -0.00018 -0.00076 -0.00095 -3.12994 D202 -0.01279 -0.00003 -0.00208 -0.00002 -0.00211 -0.01490 D203 3.12625 -0.00025 -0.00526 -0.00319 -0.00844 3.11782 D204 -3.14014 0.00001 -0.00090 -0.00018 -0.00109 -3.14123 D205 -0.00109 -0.00021 -0.00408 -0.00336 -0.00742 -0.00851 D206 -1.22701 -0.00015 -0.00367 -0.00372 -0.00740 -1.23441 D207 2.97714 -0.00022 -0.00482 -0.00421 -0.00903 2.96811 D208 0.87520 -0.00013 -0.00219 -0.00380 -0.00599 0.86922 D209 1.91720 0.00008 -0.00041 -0.00044 -0.00085 1.91636 D210 -0.16183 0.00000 -0.00156 -0.00093 -0.00248 -0.16431 D211 -2.26376 0.00010 0.00108 -0.00052 0.00056 -2.26320 Item Value Threshold Converged? Maximum Force 0.004257 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.063230 0.001800 NO RMS Displacement 0.012932 0.001200 NO Predicted change in Energy=-8.038109D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:30:28 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.96D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.171599 -0.113393 -1.135019 2 13 0 2.377155 -0.069511 0.947358 3 6 0 -1.219643 2.376660 0.155479 4 6 0 -2.355232 3.149361 0.354042 5 1 0 -3.290888 2.641753 0.549298 6 6 0 -2.341113 4.550797 0.271302 7 1 0 -3.253003 5.110651 0.451129 8 6 0 -1.175544 5.186553 -0.070399 9 1 0 -1.133921 6.267561 -0.157439 10 6 0 -0.000691 4.442849 -0.349125 11 6 0 1.160857 5.148044 -0.753403 12 1 0 1.106638 6.229404 -0.829139 13 6 0 2.322470 4.478301 -1.035757 14 1 0 3.219651 5.011724 -1.331897 15 6 0 2.353576 3.079877 -0.909508 16 1 0 3.290648 2.560724 -1.068610 17 6 0 1.242275 2.332884 -0.539751 18 6 0 0.008968 3.000439 -0.236260 19 6 0 -2.208244 0.401757 1.167992 20 6 0 -2.161725 0.721848 2.674731 21 6 0 -2.051149 -0.596518 3.478909 22 1 0 -1.205225 -1.196053 3.148967 23 1 0 -2.959177 -1.192955 3.416218 24 1 0 -1.887394 -0.337570 4.528660 25 6 0 -3.440803 1.444859 3.147992 26 1 0 -3.356538 1.613319 4.225786 27 1 0 -4.330935 0.838518 2.976692 28 1 0 -3.565897 2.416404 2.667916 29 6 0 -0.926944 1.575064 3.024521 30 1 0 -0.981463 2.585697 2.623725 31 1 0 -0.008115 1.108467 2.663296 32 1 0 -0.854478 1.647813 4.112930 33 6 0 -3.950018 -1.408500 1.100335 34 6 0 -5.293123 -0.973768 1.114811 35 6 0 -6.267608 -1.845429 1.606153 36 1 0 -7.301344 -1.514122 1.634403 37 6 0 -5.934050 -3.129552 2.033145 38 1 0 -6.704023 -3.795366 2.410256 39 6 0 -4.615179 -3.560261 1.952642 40 1 0 -4.351519 -4.568500 2.259531 41 6 0 -3.602933 -2.717526 1.476205 42 6 0 -5.695268 0.371745 0.562657 43 1 0 -5.150612 1.199284 1.023351 44 1 0 -6.762155 0.544548 0.720704 45 1 0 -5.500874 0.430045 -0.511836 46 6 0 -2.191643 -3.239130 1.391311 47 1 0 -1.836947 -3.568611 2.373025 48 1 0 -1.491374 -2.495912 1.019313 49 1 0 -2.142522 -4.100558 0.718457 50 6 0 2.223833 0.309081 -1.348415 51 53 0 -3.507052 1.222279 -2.790994 52 53 0 -0.905803 -2.012099 -2.159732 53 53 0 1.448917 -2.026113 2.206649 54 53 0 3.752458 1.483674 2.361549 55 7 0 -1.380268 0.966788 0.235026 56 7 0 -2.971491 -0.517388 0.564088 57 7 0 1.440709 0.924522 -0.422041 58 7 0 3.034984 -0.580446 -0.784102 59 6 0 2.140998 0.549339 -2.821445 60 1 0 3.134432 0.635673 -3.263870 61 1 0 1.551923 1.437575 -3.040950 62 1 0 1.651656 -0.322180 -3.266260 63 6 0 4.039405 -1.333793 -1.469131 64 6 0 3.838044 -2.689112 -1.779355 65 6 0 2.538574 -3.393321 -1.497862 66 6 0 4.878818 -3.388090 -2.403855 67 1 0 4.729595 -4.436674 -2.644363 68 6 0 6.082402 -2.767211 -2.715347 69 1 0 6.877271 -3.328148 -3.196972 70 6 0 6.269056 -1.425076 -2.392756 71 1 0 7.212227 -0.936840 -2.619189 72 6 0 5.263105 -0.690963 -1.760499 73 6 0 5.508603 0.752857 -1.396892 74 1 0 4.920899 1.439374 -2.018258 75 1 0 6.560164 1.008511 -1.543513 76 1 0 5.253914 0.960131 -0.354935 77 1 0 1.845512 -3.272217 -2.335946 78 1 0 2.038019 -3.007880 -0.611057 79 1 0 2.704081 -4.464820 -1.361466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551830 0.0344251 0.0332185 Leave Link 202 at Sun Oct 29 06:30:29 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5517.6614605045 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2607715437 Hartrees. Nuclear repulsion after empirical dispersion term = 5517.4006889608 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:30:29 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28987 LenP2D= 84851. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.10D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 782 786 787 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:30:32 2023, MaxMem= 1073741824 cpu: 24.2 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:30:32 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002786 0.001639 0.001225 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97732437689 Leave Link 401 at Sun Oct 29 06:30:40 2023, MaxMem= 1073741824 cpu: 67.4 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28129047360 DIIS: error= 5.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28129047360 IErMin= 1 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=6.06D-03 OVMax= 3.86D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.35D-04 CP: 1.00D+00 E= -2029.28181695230 Delta-E= -0.000526478697 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28181695230 IErMin= 2 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 3.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.106D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=7.60D-04 DE=-5.26D-04 OVMax= 1.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.02D+00 E= -2029.28180835454 Delta-E= 0.000008597754 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28181695230 IErMin= 2 ErrMin= 6.03D-05 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 5.45D-06 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: -0.483D-01 0.729D+00 0.319D+00 Coeff-En: 0.000D+00 0.686D+00 0.314D+00 Coeff: -0.224D-01 0.706D+00 0.316D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=6.58D-04 DE= 8.60D-06 OVMax= 1.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28182613102 Delta-E= -0.000017776480 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28182613102 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=6.58D-04 DE=-1.78D-05 OVMax= 8.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28184710368 Delta-E= -0.000020972658 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28184710368 IErMin= 2 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D+00 0.831D+00 Coeff: 0.169D+00 0.831D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=6.80D-04 DE=-2.10D-05 OVMax= 1.83D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-06 CP: 1.00D+00 1.01D+00 E= -2029.28183336773 Delta-E= 0.000013735953 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28184710368 IErMin= 2 ErrMin= 7.02D-05 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 4.16D-06 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: -0.509D-02 0.678D+00 0.327D+00 Coeff-En: 0.000D+00 0.740D+00 0.260D+00 Coeff: -0.231D-02 0.712D+00 0.290D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=4.04D-04 DE= 1.37D-05 OVMax= 1.07D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.01D+00 4.18D-01 E= -2029.28185089078 Delta-E= -0.000017523054 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28185089078 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.381D+00 0.113D+00 0.509D+00 Coeff: -0.350D-02 0.381D+00 0.113D+00 0.509D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=5.98D-05 DE=-1.75D-05 OVMax= 1.58D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.01D+00 3.26D-01 7.81D-01 E= -2029.28185124550 Delta-E= -0.000000354723 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28185124550 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.190D+00 0.478D-01 0.315D+00 0.450D+00 Coeff: -0.182D-02 0.190D+00 0.478D-01 0.315D+00 0.450D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=6.02D-06 DE=-3.55D-07 OVMax= 1.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 1.01D+00 3.27D-01 7.89D-01 7.61D-01 E= -2029.28185124736 Delta-E= -0.000000001859 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28185124736 IErMin= 6 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.641D-01 0.135D-01 0.125D+00 0.279D+00 0.520D+00 Coeff: -0.635D-03 0.641D-01 0.135D-01 0.125D+00 0.279D+00 0.520D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.96D-06 DE=-1.86D-09 OVMax= 5.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.01D+00 3.27D-01 7.88D-01 8.10D-01 CP: 7.88D-01 E= -2029.28185124754 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28185124754 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.215D-02-0.123D-02 0.153D-01 0.811D-01 0.301D+00 Coeff-Com: 0.602D+00 Coeff: -0.322D-04 0.215D-02-0.123D-02 0.153D-01 0.811D-01 0.301D+00 Coeff: 0.602D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.26D-09 MaxDP=5.98D-07 DE=-1.76D-10 OVMax= 1.42D-06 SCF Done: E(RB3LYP) = -2029.28185125 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0225 KE= 1.984638321617D+03 PE=-1.575084716798D+04 EE= 6.219526306153D+03 Leave Link 502 at Sun Oct 29 06:33:50 2023, MaxMem= 1073741824 cpu: 1515.1 elap: 189.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 28987 LenP2D= 84851. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:33:52 2023, MaxMem= 1073741824 cpu: 15.6 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:33:53 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:35:20 2023, MaxMem= 1073741824 cpu: 701.8 elap: 87.9 (Enter /opt/g16/l716.exe) Dipole =-2.53927658D-01 8.38792465D-01 1.45231114D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000108879 -0.000144254 -0.000299603 2 13 0.000024373 -0.000257568 0.000288003 3 6 0.000244502 -0.000576591 0.000278699 4 6 0.000237865 0.000114759 -0.000190071 5 1 0.000408977 -0.000130367 0.000297123 6 6 -0.000305740 0.000113898 -0.000035910 7 1 0.000031621 0.000009466 -0.000035839 8 6 0.000106034 -0.000138046 0.000000769 9 1 -0.000045983 0.000125820 0.000009346 10 6 -0.000055218 -0.000093951 0.000036239 11 6 0.000056041 -0.000005838 -0.000091334 12 1 -0.000013852 0.000145514 -0.000017604 13 6 0.000239952 -0.000181007 0.000062683 14 1 -0.000058028 0.000014066 0.000006895 15 6 -0.000263195 0.000144348 -0.000025799 16 1 -0.000104429 0.000020224 -0.000019344 17 6 0.000375948 -0.000454338 -0.000265948 18 6 -0.000271461 0.000427049 0.000060330 19 6 0.000411375 -0.000258192 -0.000347100 20 6 0.000037121 -0.000490484 -0.000400326 21 6 0.000456328 0.000386672 0.000295691 22 1 -0.000555108 -0.000552982 0.000092245 23 1 0.000198792 -0.000264607 0.000067571 24 1 0.000092710 -0.000040682 -0.000010135 25 6 -0.000215182 0.000131753 -0.000093322 26 1 0.000108186 0.000108357 -0.000089721 27 1 0.000241815 -0.000290702 0.000035433 28 1 0.000146833 0.000198066 0.000001480 29 6 0.000014716 -0.000065237 0.000180344 30 1 -0.000009195 0.000292628 0.000191399 31 1 -0.000106397 0.000031704 -0.000017198 32 1 -0.000113686 0.000064122 0.000094190 33 6 -0.000449186 0.000027448 0.000535017 34 6 0.000068418 0.000605535 -0.000144346 35 6 0.000099950 -0.000001010 0.000154447 36 1 0.000112101 -0.000005938 -0.000016104 37 6 -0.000147981 0.000056200 0.000006372 38 1 0.000064329 -0.000060092 -0.000015500 39 6 0.000060524 -0.000066319 -0.000017188 40 1 0.000021266 -0.000108146 -0.000047103 41 6 -0.000465967 -0.000205512 -0.000190936 42 6 0.000029068 -0.000313873 -0.000428100 43 1 -0.000030615 -0.000041055 -0.000034380 44 1 0.000113220 0.000122008 -0.000061398 45 1 -0.000018473 -0.000109476 0.000377421 46 6 0.000412222 0.000125907 -0.000054417 47 1 -0.000004051 -0.000046423 -0.000127573 48 1 -0.000112099 -0.000001030 -0.000029046 49 1 -0.000041084 -0.000170206 0.000169178 50 6 -0.000982354 0.000329802 0.001703238 51 53 -0.000135622 0.000212005 0.000040444 52 53 -0.000148920 -0.000318851 0.000191528 53 53 0.000569550 0.000022062 -0.000172233 54 53 -0.000199379 0.000052403 -0.000154386 55 7 -0.000207185 0.001467650 0.000169303 56 7 -0.000127611 -0.000122758 -0.000825282 57 7 0.000393734 0.000946651 -0.000775790 58 7 -0.000642370 -0.000660793 -0.000966903 59 6 -0.000337854 0.000404777 -0.000161963 60 1 -0.000216657 -0.000035633 0.000204734 61 1 0.000066895 0.000149855 0.000146546 62 1 0.000253558 -0.000554420 0.000300929 63 6 0.000059409 0.000507780 -0.000096061 64 6 0.000187896 -0.000265226 0.000093876 65 6 -0.000295189 0.000127415 0.000005344 66 6 0.000307800 -0.000188663 0.000160295 67 1 -0.000028150 -0.000098165 0.000029492 68 6 -0.000082606 0.000170543 -0.000052221 69 1 -0.000091527 0.000001732 0.000057453 70 6 -0.000159986 -0.000349880 0.000045286 71 1 -0.000090916 0.000042505 0.000029224 72 6 0.000388996 0.000449051 -0.000228782 73 6 0.000076720 -0.000415834 0.000451044 74 1 0.000035252 -0.000102635 0.000009500 75 1 -0.000099172 0.000049212 0.000035978 76 1 0.000270673 0.000102515 -0.000330445 77 1 0.000144488 -0.000147122 0.000253558 78 1 0.000182118 0.000184443 -0.000186035 79 1 -0.000010065 -0.000152041 -0.000113200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703238 RMS 0.000295625 Leave Link 716 at Sun Oct 29 06:35:21 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.002570494 RMS 0.000363941 Search for a local minimum. Step number 22 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36394D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -8.88D-05 DEPred=-8.04D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 2.0182D+00 2.5325D-01 Trust test= 1.10D+00 RLast= 8.44D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 ITU= -1 0 Eigenvalues --- 0.00082 0.00267 0.00302 0.00339 0.00379 Eigenvalues --- 0.00869 0.00911 0.00955 0.01055 0.01224 Eigenvalues --- 0.01321 0.01423 0.01471 0.01523 0.01534 Eigenvalues --- 0.01549 0.01560 0.01591 0.01645 0.01669 Eigenvalues --- 0.01678 0.01753 0.01789 0.01802 0.01835 Eigenvalues --- 0.01887 0.01927 0.01977 0.02010 0.02017 Eigenvalues --- 0.02028 0.02056 0.02086 0.02094 0.02095 Eigenvalues --- 0.02105 0.02107 0.02123 0.02124 0.02144 Eigenvalues --- 0.02146 0.02154 0.02163 0.02207 0.02271 Eigenvalues --- 0.02301 0.02342 0.02706 0.03199 0.03845 Eigenvalues --- 0.03970 0.04365 0.05192 0.05218 0.05261 Eigenvalues --- 0.05297 0.05670 0.05753 0.05789 0.05819 Eigenvalues --- 0.05870 0.06171 0.06250 0.06997 0.07110 Eigenvalues --- 0.07129 0.07155 0.07172 0.07322 0.07361 Eigenvalues --- 0.07378 0.07400 0.07417 0.07938 0.08132 Eigenvalues --- 0.08621 0.08768 0.08903 0.09129 0.09784 Eigenvalues --- 0.11142 0.13055 0.13573 0.14454 0.14604 Eigenvalues --- 0.14754 0.15588 0.15859 0.15930 0.15962 Eigenvalues --- 0.15976 0.15980 0.15992 0.15992 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16016 Eigenvalues --- 0.16026 0.16035 0.16061 0.16137 0.16147 Eigenvalues --- 0.16266 0.16328 0.16845 0.17997 0.18512 Eigenvalues --- 0.19393 0.19611 0.20552 0.21667 0.22056 Eigenvalues --- 0.22094 0.22127 0.22289 0.23318 0.23415 Eigenvalues --- 0.23463 0.23859 0.24049 0.24310 0.24582 Eigenvalues --- 0.24693 0.24888 0.24903 0.24925 0.25050 Eigenvalues --- 0.25176 0.25303 0.25618 0.26666 0.27275 Eigenvalues --- 0.28683 0.28808 0.29337 0.29732 0.32041 Eigenvalues --- 0.32135 0.32659 0.32851 0.32885 0.33006 Eigenvalues --- 0.33092 0.33145 0.33265 0.33348 0.33385 Eigenvalues --- 0.33463 0.33595 0.33679 0.33729 0.33811 Eigenvalues --- 0.33830 0.33936 0.33954 0.33981 0.33982 Eigenvalues --- 0.34004 0.34034 0.34042 0.34052 0.34069 Eigenvalues --- 0.34159 0.34299 0.34491 0.34691 0.34814 Eigenvalues --- 0.34818 0.34823 0.34829 0.34932 0.34953 Eigenvalues --- 0.34967 0.34978 0.35035 0.35064 0.35092 Eigenvalues --- 0.35470 0.35806 0.37209 0.37284 0.38146 Eigenvalues --- 0.39540 0.39852 0.40302 0.40355 0.40766 Eigenvalues --- 0.40878 0.41094 0.41232 0.41392 0.41909 Eigenvalues --- 0.42468 0.42866 0.43072 0.43527 0.44948 Eigenvalues --- 0.45175 0.45271 0.45331 0.45545 0.45850 Eigenvalues --- 0.46242 0.46352 0.46397 0.47545 0.49810 Eigenvalues --- 0.49982 0.53576 0.55374 0.63007 0.71299 Eigenvalues --- 2.91987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.44656094D-04. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -8.88D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1643787350D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 6.62D-05 Info= 0 Equed=N FErr= 2.19D-12 BErr= 6.25D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.41702 0.58164 -0.86041 -0.67614 0.44449 RFO-DIIS coefs: 0.22292 -0.10787 -0.02165 Iteration 1 RMS(Cart)= 0.02154896 RMS(Int)= 0.00014093 Iteration 2 RMS(Cart)= 0.00022551 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001384 ITry= 1 IFail=0 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74683 0.00008 -0.00258 0.00284 0.00026 4.74709 R2 4.72710 0.00039 -0.00014 0.00160 0.00146 4.72856 R3 3.62020 0.00004 -0.00305 0.00041 -0.00263 3.61757 R4 3.63005 0.00009 0.00177 -0.00037 0.00139 3.63144 R5 4.73403 0.00030 -0.00338 0.00208 -0.00130 4.73273 R6 4.74460 0.00023 0.00165 0.00157 0.00322 4.74782 R7 3.65470 0.00006 -0.00284 -0.00043 -0.00326 3.65144 R8 3.63091 -0.00017 0.00387 -0.00188 0.00197 3.63288 R9 2.62261 0.00031 -0.00041 0.00053 0.00012 2.62273 R10 2.70702 0.00003 -0.00029 0.00143 0.00114 2.70816 R11 2.68572 -0.00016 0.00025 -0.00031 -0.00006 2.68565 R12 2.04514 0.00039 -0.00049 0.00076 0.00027 2.04540 R13 2.65308 0.00049 -0.00013 0.00036 0.00023 2.65331 R14 2.05043 0.00004 -0.00016 0.00017 0.00001 2.05044 R15 2.59072 0.00045 0.00030 -0.00026 0.00004 2.59076 R16 2.05093 0.00013 -0.00012 0.00025 0.00013 2.05106 R17 2.67986 0.00012 -0.00054 0.00038 -0.00016 2.67970 R18 2.67911 0.00010 -0.00030 0.00036 0.00007 2.67917 R19 2.73415 -0.00078 0.00005 -0.00034 -0.00029 2.73387 R20 2.05104 0.00014 -0.00004 0.00023 0.00019 2.05123 R21 2.58942 0.00054 0.00003 -0.00002 0.00002 2.58944 R22 2.05031 0.00006 -0.00021 0.00023 0.00002 2.05033 R23 2.65404 0.00029 0.00015 0.00005 0.00020 2.65424 R24 2.04662 0.00008 -0.00067 0.00066 -0.00001 2.04661 R25 2.62509 0.00009 -0.00085 0.00033 -0.00052 2.62458 R26 2.71147 -0.00035 -0.00069 0.00125 0.00056 2.71202 R27 2.69690 -0.00033 0.00078 -0.00102 -0.00024 2.69665 R28 2.91219 -0.00042 0.00044 -0.00100 -0.00056 2.91163 R29 2.58777 0.00098 0.00114 0.00148 0.00262 2.59039 R30 2.52975 -0.00052 -0.00038 -0.00005 -0.00043 2.52931 R31 2.92573 0.00016 0.00090 -0.00021 0.00069 2.92642 R32 2.91702 0.00034 -0.00081 0.00071 -0.00011 2.91691 R33 2.91227 0.00021 0.00039 -0.00022 0.00017 2.91244 R34 2.05615 0.00077 -0.00078 0.00146 0.00068 2.05683 R35 2.05640 0.00032 -0.00004 0.00019 0.00015 2.05655 R36 2.06651 -0.00000 -0.00030 0.00027 -0.00002 2.06648 R37 2.06760 0.00011 0.00004 0.00018 0.00022 2.06783 R38 2.06086 0.00036 -0.00030 0.00082 0.00052 2.06138 R39 2.06147 0.00019 -0.00026 0.00050 0.00024 2.06171 R40 2.05710 0.00034 0.00027 0.00055 0.00083 2.05793 R41 2.06356 0.00007 -0.00012 0.00028 0.00016 2.06372 R42 2.06593 -0.00009 -0.00024 -0.00001 -0.00025 2.06568 R43 2.66789 0.00034 0.00008 0.00066 0.00074 2.66863 R44 2.65592 0.00054 0.00084 -0.00035 0.00049 2.65641 R45 2.69851 -0.00010 0.00037 -0.00037 0.00000 2.69851 R46 2.63942 0.00010 -0.00031 0.00035 0.00003 2.63945 R47 2.85155 -0.00035 0.00015 -0.00084 -0.00070 2.85085 R48 2.05205 0.00010 -0.00007 0.00018 0.00011 2.05216 R49 2.63382 0.00005 -0.00027 0.00014 -0.00014 2.63368 R50 2.05136 0.00009 -0.00011 0.00023 0.00012 2.05148 R51 2.62625 -0.00001 -0.00006 -0.00004 -0.00010 2.62615 R52 2.05298 0.00011 -0.00013 0.00022 0.00009 2.05307 R53 2.64685 0.00015 -0.00030 0.00029 -0.00001 2.64684 R54 2.84780 -0.00020 0.00080 -0.00141 -0.00061 2.84719 R55 2.06466 -0.00000 -0.00044 0.00010 -0.00034 2.06432 R56 2.06412 0.00013 -0.00007 0.00027 0.00020 2.06432 R57 2.06640 0.00036 0.00016 0.00057 0.00073 2.06713 R58 2.06848 0.00014 -0.00009 0.00031 0.00022 2.06870 R59 2.05375 0.00007 -0.00080 0.00061 -0.00019 2.05356 R60 2.06768 0.00024 -0.00022 0.00063 0.00042 2.06810 R61 2.57046 0.00189 0.00033 0.00226 0.00261 2.57306 R62 2.51246 0.00076 -0.00071 0.00141 0.00070 2.51316 R63 2.82475 0.00049 0.00001 0.00003 0.00004 2.82479 R64 2.70281 -0.00048 0.00019 -0.00071 -0.00052 2.70229 R65 2.06154 0.00027 -0.00067 0.00044 -0.00023 2.06131 R66 2.05638 0.00019 -0.00042 0.00066 0.00024 2.05662 R67 2.06738 0.00068 -0.00050 0.00169 0.00119 2.06857 R68 2.65483 0.00039 0.00028 0.00047 0.00074 2.65557 R69 2.66951 -0.00055 -0.00020 -0.00014 -0.00035 2.66916 R70 2.84325 0.00002 0.00078 -0.00075 0.00003 2.84328 R71 2.64682 0.00007 -0.00005 -0.00002 -0.00007 2.64675 R72 2.06784 0.00027 -0.00017 0.00054 0.00037 2.06821 R73 2.05758 0.00031 -0.00060 0.00060 0.00000 2.05758 R74 2.06500 0.00017 -0.00001 0.00037 0.00036 2.06536 R75 2.05245 0.00010 -0.00006 0.00016 0.00011 2.05256 R76 2.62606 0.00031 -0.00048 0.00060 0.00012 2.62618 R77 2.05140 0.00009 -0.00012 0.00021 0.00009 2.05150 R78 2.63224 0.00006 0.00003 -0.00010 -0.00007 2.63217 R79 2.05209 0.00010 -0.00010 0.00023 0.00013 2.05222 R80 2.63927 0.00037 0.00002 0.00053 0.00055 2.63982 R81 2.85161 -0.00043 0.00027 -0.00087 -0.00059 2.85101 R82 2.07250 -0.00004 -0.00053 0.00031 -0.00022 2.07228 R83 2.06373 0.00011 -0.00009 0.00025 0.00015 2.06388 R84 2.06448 0.00041 -0.00027 0.00066 0.00039 2.06487 A1 1.98512 0.00002 0.00035 -0.00072 -0.00047 1.98466 A2 1.97279 -0.00028 0.00023 -0.00252 -0.00236 1.97043 A3 2.06413 0.00039 -0.00144 0.00253 0.00105 2.06518 A4 2.10821 0.00005 0.00413 0.00145 0.00553 2.11374 A5 1.99700 -0.00034 -0.00385 -0.00019 -0.00403 1.99297 A6 1.22177 0.00026 0.00096 0.00009 0.00104 1.22281 A7 1.98558 0.00012 -0.00013 0.00016 0.00002 1.98559 A8 2.18702 -0.00076 0.00132 -0.00273 -0.00141 2.18562 A9 1.95213 -0.00021 0.00770 0.00057 0.00831 1.96044 A10 1.92421 0.00021 -0.00090 0.00119 0.00030 1.92451 A11 2.07664 0.00026 -0.00934 0.00062 -0.00871 2.06792 A12 1.22853 0.00049 0.00045 0.00024 0.00065 1.22918 A13 2.09263 0.00003 -0.00102 0.00068 -0.00034 2.09229 A14 2.03962 0.00216 0.00139 -0.00024 0.00116 2.04078 A15 2.14624 -0.00217 -0.00052 -0.00010 -0.00061 2.14563 A16 2.06246 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-3.13913 -0.00001 -0.00030 -0.00033 -0.00063 -3.13976 D141 -0.01623 0.00001 -0.00017 0.00016 -0.00001 -0.01624 D142 -0.01781 0.00001 -0.00065 0.00049 -0.00016 -0.01797 D143 3.10509 0.00002 -0.00052 0.00098 0.00046 3.10555 D144 -3.11412 -0.00003 -0.00013 -0.00097 -0.00110 -3.11522 D145 0.02461 -0.00001 -0.00078 0.00057 -0.00022 0.02439 D146 0.00877 -0.00001 -0.00001 -0.00048 -0.00049 0.00828 D147 -3.13570 0.00000 -0.00066 0.00105 0.00040 -3.13530 D148 0.01915 -0.00003 0.00134 -0.00180 -0.00046 0.01870 D149 -3.12731 -0.00003 0.00240 -0.00316 -0.00076 -3.12806 D150 -3.12527 -0.00001 0.00070 -0.00029 0.00041 -3.12486 D151 0.01145 -0.00001 0.00176 -0.00165 0.00012 0.01157 D152 2.11564 0.00003 -0.00094 -0.00017 -0.00111 2.11453 D153 0.00636 0.00004 -0.00221 0.00048 -0.00173 0.00463 D154 -2.09012 0.00001 -0.00156 0.00027 -0.00129 -2.09141 D155 -1.02086 0.00003 -0.00205 0.00125 -0.00079 -1.02166 D156 -3.13015 0.00004 -0.00332 0.00191 -0.00141 -3.13156 D157 1.05657 0.00001 -0.00267 0.00170 -0.00098 1.05559 D158 0.05563 0.00020 0.00929 -0.00388 0.00541 0.06103 D159 2.40468 0.00084 0.01425 0.00080 0.01502 2.41970 D160 -3.13472 -0.00010 -0.00191 -0.00197 -0.00383 -3.13855 D161 -0.78567 0.00053 0.00305 0.00271 0.00578 -0.77988 D162 -0.05597 -0.00021 -0.00924 0.00389 -0.00535 -0.06132 D163 -3.06916 -0.00044 0.00640 -0.00037 0.00597 -3.06319 D164 3.13410 0.00007 0.00200 0.00192 0.00402 3.13812 D165 0.12092 -0.00016 0.01764 -0.00233 0.01534 0.13625 D166 2.38696 0.00025 -0.00060 0.00077 0.00015 2.38712 D167 0.23589 0.00016 -0.00168 0.00014 -0.00156 0.23433 D168 -1.84275 0.00017 0.00013 -0.00026 -0.00015 -1.84290 D169 -0.80941 -0.00011 -0.01324 0.00285 -0.01037 -0.81978 D170 -2.96049 -0.00019 -0.01432 0.00222 -0.01208 -2.97257 D171 1.24406 -0.00018 -0.01251 0.00182 -0.01068 1.23339 D172 1.55013 -0.00036 -0.00246 -0.00245 -0.00492 1.54521 D173 -1.53557 -0.00036 0.00122 -0.00668 -0.00546 -1.54103 D174 -1.81272 -0.00002 -0.03060 0.00550 -0.02510 -1.83781 D175 1.38477 -0.00002 -0.02692 0.00127 -0.02564 1.35913 D176 0.07314 -0.00002 -0.00843 -0.00105 -0.00951 0.06363 D177 -3.09815 0.00003 -0.00364 -0.00221 -0.00586 -3.10401 D178 -3.12621 -0.00002 -0.01213 0.00331 -0.00883 -3.13504 D179 -0.01432 0.00003 -0.00733 0.00215 -0.00518 -0.01949 D180 3.10816 -0.00008 0.00448 0.00128 0.00574 3.11390 D181 -0.02436 -0.00014 0.01107 -0.00209 0.00898 -0.01538 D182 0.02264 -0.00007 0.00824 -0.00297 0.00526 0.02790 D183 -3.10988 -0.00013 0.01483 -0.00634 0.00850 -3.10138 D184 1.52681 0.00016 0.02889 0.00649 0.03538 1.56219 D185 -0.56266 0.00011 0.02835 0.00621 0.03456 -0.52810 D186 -2.68086 0.00014 0.02906 0.00661 0.03567 -2.64519 D187 -1.58474 0.00010 0.02398 0.00767 0.03166 -1.55308 D188 2.60897 0.00006 0.02344 0.00739 0.03083 2.63981 D189 0.49078 0.00009 0.02415 0.00779 0.03195 0.52272 D190 3.13955 -0.00001 0.00033 0.00012 0.00044 3.14000 D191 -0.00197 0.00002 0.00112 0.00017 0.00128 -0.00069 D192 -0.03087 0.00003 0.00504 -0.00102 0.00401 -0.02686 D193 3.11079 0.00006 0.00583 -0.00096 0.00485 3.11564 D194 3.13862 0.00000 0.00206 -0.00025 0.00181 3.14044 D195 0.00953 -0.00003 0.00405 -0.00161 0.00243 0.01196 D196 -0.00290 0.00003 0.00286 -0.00019 0.00266 -0.00023 D197 -3.13199 0.00000 0.00484 -0.00155 0.00328 -3.12871 D198 3.12532 0.00005 -0.00420 0.00196 -0.00223 3.12309 D199 -0.00084 -0.00001 -0.00309 0.00075 -0.00234 -0.00317 D200 -0.00378 0.00002 -0.00222 0.00060 -0.00162 -0.00540 D201 -3.12994 -0.00004 -0.00111 -0.00062 -0.00173 -3.13166 D202 -0.01490 0.00006 -0.00295 0.00150 -0.00146 -0.01636 D203 3.11782 0.00012 -0.00941 0.00479 -0.00460 3.11321 D204 -3.14123 -0.00001 -0.00185 0.00030 -0.00156 3.14039 D205 -0.00851 0.00006 -0.00831 0.00359 -0.00471 -0.01322 D206 -1.23441 0.00004 -0.02336 0.00300 -0.02036 -1.25477 D207 2.96811 0.00006 -0.02404 0.00259 -0.02145 2.94666 D208 0.86922 -0.00008 -0.02071 0.00157 -0.01915 0.85006 D209 1.91636 -0.00002 -0.01670 -0.00040 -0.01709 1.89926 D210 -0.16431 -0.00001 -0.01738 -0.00081 -0.01818 -0.18249 D211 -2.26320 -0.00015 -0.01405 -0.00184 -0.01588 -2.27909 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.154743 0.001800 NO RMS Displacement 0.021573 0.001200 NO Predicted change in Energy=-8.422232D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:35:21 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.63D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.162481 -0.109104 -1.135729 2 13 0 2.377113 -0.073574 0.952896 3 6 0 -1.219738 2.382804 0.154592 4 6 0 -2.357089 3.155144 0.344738 5 1 0 -3.295099 2.647756 0.529788 6 6 0 -2.341994 4.556815 0.264101 7 1 0 -3.255508 5.116225 0.436955 8 6 0 -1.174030 5.193308 -0.068005 9 1 0 -1.131986 6.274491 -0.153502 10 6 0 0.002765 4.450116 -0.339372 11 6 0 1.167055 5.155783 -0.734973 12 1 0 1.113270 6.237354 -0.809434 13 6 0 2.330149 4.486297 -1.011827 14 1 0 3.229214 5.020077 -1.301584 15 6 0 2.361013 3.087605 -0.887312 16 1 0 3.298647 2.568311 -1.042560 17 6 0 1.247585 2.340875 -0.524518 18 6 0 0.011879 3.007740 -0.227956 19 6 0 -2.210804 0.407433 1.165986 20 6 0 -2.171432 0.731484 2.671778 21 6 0 -2.069615 -0.586133 3.479036 22 1 0 -1.221131 -1.187629 3.158168 23 1 0 -2.977815 -1.181573 3.408505 24 1 0 -1.916351 -0.325852 4.530027 25 6 0 -3.450403 1.459252 3.137798 26 1 0 -3.368160 1.635799 4.214573 27 1 0 -4.341250 0.852455 2.970131 28 1 0 -3.574660 2.427592 2.650790 29 6 0 -0.935577 1.583236 3.021741 30 1 0 -0.991943 2.595099 2.623123 31 1 0 -0.017353 1.118742 2.656039 32 1 0 -0.860313 1.653174 4.110014 33 6 0 -3.948619 -1.405847 1.094824 34 6 0 -5.291608 -0.969485 1.109414 35 6 0 -6.267339 -1.839480 1.601281 36 1 0 -7.300801 -1.507101 1.629206 37 6 0 -5.935265 -3.123397 2.029810 38 1 0 -6.706089 -3.787785 2.407883 39 6 0 -4.616889 -3.555656 1.950397 40 1 0 -4.354564 -4.563592 2.259581 41 6 0 -3.603345 -2.714889 1.473269 42 6 0 -5.693078 0.374883 0.554994 43 1 0 -5.131061 1.200901 0.996749 44 1 0 -6.754853 0.559474 0.733553 45 1 0 -5.520593 0.422198 -0.524164 46 6 0 -2.193112 -3.238837 1.391014 47 1 0 -1.839400 -3.566283 2.373893 48 1 0 -1.491193 -2.498321 1.017038 49 1 0 -2.145083 -4.102470 0.720551 50 6 0 2.218110 0.312088 -1.341548 51 53 0 -3.489820 1.228417 -2.796938 52 53 0 -0.904282 -2.016652 -2.155254 53 53 0 1.422889 -2.005278 2.229713 54 53 0 3.798420 1.458721 2.347277 55 7 0 -1.378364 0.972797 0.235158 56 7 0 -2.968834 -0.514815 0.560747 57 7 0 1.444782 0.932358 -0.408166 58 7 0 3.018652 -0.591580 -0.783726 59 6 0 2.124552 0.556778 -2.813227 60 1 0 3.112797 0.638168 -3.267747 61 1 0 1.538226 1.448700 -3.025659 62 1 0 1.625371 -0.311879 -3.254236 63 6 0 4.015292 -1.347367 -1.476815 64 6 0 3.809070 -2.705253 -1.774137 65 6 0 2.517694 -3.410054 -1.458817 66 6 0 4.837352 -3.408742 -2.413993 67 1 0 4.683455 -4.458927 -2.644627 68 6 0 6.034950 -2.789876 -2.751735 69 1 0 6.820355 -3.352807 -3.246495 70 6 0 6.228451 -1.446698 -2.437803 71 1 0 7.168147 -0.960694 -2.683033 72 6 0 5.234971 -0.707941 -1.790764 73 6 0 5.493440 0.734837 -1.433367 74 1 0 4.913722 1.426381 -2.056452 75 1 0 6.547779 0.979369 -1.579620 76 1 0 5.240750 0.947225 -0.391737 77 1 0 1.817323 -3.326491 -2.295667 78 1 0 2.019869 -2.997095 -0.582930 79 1 0 2.694167 -4.474436 -1.284264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551438 0.0344365 0.0332487 Leave Link 202 at Sun Oct 29 06:35:21 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5518.6560014427 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2608783682 Hartrees. Nuclear repulsion after empirical dispersion term = 5518.3951230745 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:35:21 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29008 LenP2D= 84879. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.10D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 782 783 788 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:35:24 2023, MaxMem= 1073741824 cpu: 24.4 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:35:25 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000482 -0.000359 0.001561 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97714892967 Leave Link 401 at Sun Oct 29 06:35:33 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28036737249 DIIS: error= 7.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28036737249 IErMin= 1 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-04 BMatP= 8.24D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=5.46D-03 OVMax= 6.08D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2029.28188815418 Delta-E= -0.001520781687 Rises=F Damp=F DIIS: error= 9.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28188815418 IErMin= 2 ErrMin= 9.76D-05 ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 8.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-01 0.107D+01 Coeff: -0.714D-01 0.107D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=6.30D-04 DE=-1.52D-03 OVMax= 1.31D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.03D+00 E= -2029.28190266316 Delta-E= -0.000014508983 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28190266316 IErMin= 3 ErrMin= 8.12D-05 ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 9.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.650D+00 0.398D+00 Coeff: -0.477D-01 0.650D+00 0.398D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=6.08D-04 DE=-1.45D-05 OVMax= 9.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28193179657 Delta-E= -0.000029133406 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28193179657 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=6.08D-04 DE=-2.91D-05 OVMax= 9.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -2029.28194990387 Delta-E= -0.000018107305 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28194990387 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 2.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.731D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=9.92D-04 DE=-1.81D-05 OVMax= 1.61D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.68D-06 CP: 1.00D+00 1.00D+00 E= -2029.28193838154 Delta-E= 0.000011522328 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28194990387 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 7.95D-06 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: -0.414D-02 0.614D+00 0.390D+00 Coeff-En: 0.000D+00 0.657D+00 0.343D+00 Coeff: -0.202D-02 0.636D+00 0.366D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=5.57D-04 DE= 1.15D-05 OVMax= 9.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.01D+00 4.40D-01 E= -2029.28195738441 Delta-E= -0.000019002864 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28195738441 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 7.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.424D+00 0.240D+00 0.341D+00 Coeff: -0.414D-02 0.424D+00 0.240D+00 0.341D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=6.16D-05 DE=-1.90D-05 OVMax= 1.21D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.01D+00 3.90D-01 5.06D-01 E= -2029.28195761734 Delta-E= -0.000000232931 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28195761734 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.193D+00 0.106D+00 0.196D+00 0.507D+00 Coeff: -0.202D-02 0.193D+00 0.106D+00 0.196D+00 0.507D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.90D-08 MaxDP=7.81D-06 DE=-2.33D-07 OVMax= 1.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.11D-08 CP: 1.00D+00 1.01D+00 3.90D-01 5.25D-01 7.99D-01 E= -2029.28195761982 Delta-E= -0.000000002482 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28195761982 IErMin= 6 ErrMin= 5.36D-07 ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.730D-01 0.392D-01 0.845D-01 0.316D+00 0.489D+00 Coeff: -0.794D-03 0.730D-01 0.392D-01 0.845D-01 0.316D+00 0.489D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=2.02D-06 DE=-2.48D-09 OVMax= 6.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.01D+00 3.90D-01 5.26D-01 8.21D-01 CP: 7.34D-01 E= -2029.28195762014 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28195762014 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-04 0.569D-02 0.260D-02 0.119D-01 0.850D-01 0.270D+00 Coeff-Com: 0.625D+00 Coeff: -0.769D-04 0.569D-02 0.260D-02 0.119D-01 0.850D-01 0.270D+00 Coeff: 0.625D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=6.56D-07 DE=-3.17D-10 OVMax= 1.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.15D-09 CP: 1.00D+00 1.01D+00 3.90D-01 5.29D-01 8.27D-01 CP: 7.84D-01 7.17D-01 E= -2029.28195762015 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28195762015 IErMin= 8 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-04-0.361D-02-0.218D-02-0.148D-02 0.162D-01 0.956D-01 Coeff-Com: 0.318D+00 0.577D+00 Coeff: 0.315D-04-0.361D-02-0.218D-02-0.148D-02 0.162D-01 0.956D-01 Coeff: 0.318D+00 0.577D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=2.35D-07 DE=-1.09D-11 OVMax= 6.42D-07 SCF Done: E(RB3LYP) = -2029.28195762 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0225 KE= 1.984624845083D+03 PE=-1.575282244631D+04 EE= 6.220520520537D+03 Leave Link 502 at Sun Oct 29 06:39:04 2023, MaxMem= 1073741824 cpu: 1685.0 elap: 211.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29008 LenP2D= 84879. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:39:06 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:39:06 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:40:34 2023, MaxMem= 1073741824 cpu: 698.0 elap: 87.4 (Enter /opt/g16/l716.exe) Dipole =-2.88794260D-01 8.40412277D-01 1.40069299D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000145688 -0.000519411 -0.000097902 2 13 -0.000414869 -0.000088274 0.000240699 3 6 -0.000147578 -0.000359985 0.000200885 4 6 0.000158302 0.000075809 -0.000081530 5 1 0.000263304 -0.000146818 0.000166076 6 6 -0.000243044 0.000110349 0.000081867 7 1 0.000023708 0.000025143 -0.000057357 8 6 0.000194792 -0.000117508 -0.000038035 9 1 -0.000031766 0.000081354 -0.000010462 10 6 -0.000109432 -0.000112824 0.000012081 11 6 0.000057695 -0.000003242 -0.000023701 12 1 -0.000037200 0.000079427 -0.000015653 13 6 0.000091237 -0.000131568 -0.000026490 14 1 -0.000035156 0.000038531 0.000035241 15 6 -0.000243542 0.000259151 0.000067960 16 1 -0.000136811 -0.000051695 0.000019609 17 6 0.000602575 -0.000621790 -0.000403748 18 6 -0.000180505 0.000258504 0.000022154 19 6 0.000066013 0.000055771 0.000135310 20 6 -0.000119901 -0.000747561 -0.000298193 21 6 0.000305578 0.000473826 0.000223315 22 1 -0.000251288 -0.000308685 0.000041810 23 1 0.000122067 -0.000164994 0.000021694 24 1 -0.000001202 -0.000000607 -0.000039863 25 6 0.000077043 0.000223304 -0.000124025 26 1 0.000002998 0.000049687 -0.000043370 27 1 0.000081435 -0.000217327 0.000060083 28 1 0.000072189 0.000094949 -0.000014464 29 6 0.000000543 0.000104258 0.000129695 30 1 0.000014486 0.000068392 0.000009180 31 1 0.000031828 -0.000048860 -0.000109758 32 1 -0.000092936 0.000074180 0.000005074 33 6 -0.000046560 0.000068804 0.000288842 34 6 -0.000125799 0.000351345 -0.000082522 35 6 0.000047708 -0.000006699 0.000127770 36 1 0.000059278 0.000016749 -0.000013109 37 6 -0.000067305 -0.000014013 -0.000031971 38 1 0.000029547 -0.000042422 -0.000001990 39 6 0.000088160 -0.000066851 -0.000020497 40 1 0.000003776 -0.000078423 -0.000013071 41 6 -0.000352782 -0.000019376 -0.000018454 42 6 -0.000032612 -0.000040909 -0.000204574 43 1 0.000005699 -0.000047640 0.000009657 44 1 0.000060786 0.000062899 -0.000040216 45 1 -0.000018440 -0.000105232 0.000274964 46 6 0.000250533 -0.000029816 0.000012507 47 1 0.000037438 -0.000003267 -0.000082517 48 1 -0.000100995 0.000097235 -0.000038190 49 1 -0.000023890 -0.000081229 0.000071977 50 6 0.000254782 0.000504818 0.000729118 51 53 -0.000063712 0.000154648 0.000004134 52 53 -0.000051618 -0.000103740 0.000200662 53 53 0.000275581 -0.000046008 -0.000111451 54 53 -0.000011742 -0.000086688 -0.000095676 55 7 0.000519685 0.001093995 -0.000239401 56 7 -0.000358972 -0.000015678 -0.000611782 57 7 -0.000276568 0.000415178 0.000243891 58 7 -0.000848100 0.000070975 -0.000974496 59 6 -0.000293141 0.000211563 0.000063609 60 1 -0.000304042 -0.000064208 -0.000018259 61 1 0.000042901 0.000125735 0.000045582 62 1 0.000107162 -0.000240772 0.000160652 63 6 0.000389849 -0.000125928 0.000076449 64 6 0.000173467 -0.000213988 0.000014006 65 6 -0.000123546 0.000033687 -0.000011566 66 6 0.000198302 -0.000063086 0.000080873 67 1 -0.000028887 -0.000064860 0.000043140 68 6 -0.000003078 0.000178899 0.000008658 69 1 -0.000057059 -0.000025518 -0.000002328 70 6 -0.000131020 -0.000231517 0.000053294 71 1 -0.000065457 0.000028838 -0.000020328 72 6 0.000089047 0.000276715 -0.000008465 73 6 0.000101612 -0.000177978 0.000033289 74 1 0.000181128 -0.000105801 0.000131463 75 1 -0.000045921 0.000055770 0.000074910 76 1 0.000204864 0.000097748 -0.000188803 77 1 -0.000066626 -0.000155735 0.000137563 78 1 0.000127650 0.000084226 -0.000041298 79 1 -0.000017332 -0.000103924 -0.000104228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093995 RMS 0.000211572 Leave Link 716 at Sun Oct 29 06:40:34 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.001004182 RMS 0.000179135 Search for a local minimum. Step number 23 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17913D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -1.06D-04 DEPred=-8.42D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.0182D+00 4.2708D-01 Trust test= 1.26D+00 RLast= 1.42D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 ITU= 1 -1 0 Eigenvalues --- 0.00108 0.00267 0.00306 0.00333 0.00346 Eigenvalues --- 0.00835 0.00909 0.00954 0.01037 0.01230 Eigenvalues --- 0.01323 0.01439 0.01460 0.01518 0.01533 Eigenvalues --- 0.01547 0.01580 0.01611 0.01639 0.01668 Eigenvalues --- 0.01677 0.01761 0.01795 0.01807 0.01837 Eigenvalues --- 0.01883 0.01914 0.01976 0.02005 0.02020 Eigenvalues --- 0.02023 0.02043 0.02086 0.02093 0.02095 Eigenvalues --- 0.02105 0.02110 0.02122 0.02124 0.02144 Eigenvalues --- 0.02146 0.02154 0.02163 0.02201 0.02273 Eigenvalues --- 0.02296 0.02341 0.02645 0.03244 0.03626 Eigenvalues --- 0.03913 0.04335 0.05152 0.05210 0.05261 Eigenvalues --- 0.05301 0.05608 0.05717 0.05762 0.05787 Eigenvalues --- 0.05828 0.06192 0.06284 0.06885 0.07103 Eigenvalues --- 0.07124 0.07155 0.07161 0.07322 0.07351 Eigenvalues --- 0.07379 0.07400 0.07430 0.07951 0.08166 Eigenvalues --- 0.08633 0.08744 0.08934 0.09066 0.09968 Eigenvalues --- 0.11265 0.13073 0.13653 0.14485 0.14531 Eigenvalues --- 0.14704 0.15629 0.15897 0.15950 0.15962 Eigenvalues --- 0.15974 0.15981 0.15987 0.15991 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16018 Eigenvalues --- 0.16024 0.16046 0.16065 0.16113 0.16149 Eigenvalues --- 0.16235 0.16460 0.17634 0.17986 0.18685 Eigenvalues --- 0.19420 0.19532 0.20198 0.21695 0.22054 Eigenvalues --- 0.22089 0.22126 0.22280 0.23319 0.23444 Eigenvalues --- 0.23497 0.23851 0.24056 0.24320 0.24585 Eigenvalues --- 0.24761 0.24873 0.24901 0.24938 0.25051 Eigenvalues --- 0.25171 0.25261 0.25693 0.27215 0.27804 Eigenvalues --- 0.28682 0.28801 0.29366 0.31013 0.32065 Eigenvalues --- 0.32123 0.32654 0.32831 0.32880 0.32993 Eigenvalues --- 0.33094 0.33166 0.33267 0.33377 0.33434 Eigenvalues --- 0.33440 0.33588 0.33692 0.33725 0.33813 Eigenvalues --- 0.33839 0.33932 0.33955 0.33973 0.33982 Eigenvalues --- 0.34004 0.34029 0.34040 0.34057 0.34148 Eigenvalues --- 0.34159 0.34346 0.34531 0.34683 0.34811 Eigenvalues --- 0.34817 0.34822 0.34825 0.34935 0.34960 Eigenvalues --- 0.34967 0.34979 0.35045 0.35074 0.35179 Eigenvalues --- 0.35515 0.36362 0.37214 0.37281 0.38178 Eigenvalues --- 0.38367 0.39833 0.40305 0.40349 0.40591 Eigenvalues --- 0.40838 0.41046 0.41215 0.41398 0.41965 Eigenvalues --- 0.42356 0.42563 0.42929 0.43500 0.44780 Eigenvalues --- 0.45189 0.45222 0.45331 0.45643 0.45911 Eigenvalues --- 0.46243 0.46342 0.46385 0.47380 0.49677 Eigenvalues --- 0.49999 0.51617 0.56019 0.61526 0.71242 Eigenvalues --- 2.86397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.48432085D-04. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.06D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1097547143D-01 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 2.24D-05 Info= 0 Equed=N FErr= 2.13D-12 BErr= 5.29D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.38109 0.01192 0.31772 -0.72391 -0.25844 RFO-DIIS coefs: 0.21312 0.18124 -0.05845 -0.06429 Iteration 1 RMS(Cart)= 0.02281851 RMS(Int)= 0.00018040 Iteration 2 RMS(Cart)= 0.00028253 RMS(Int)= 0.00001402 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001402 ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74709 0.00006 -0.00164 0.00150 -0.00014 4.74695 R2 4.72856 0.00018 0.00164 -0.00028 0.00136 4.72992 R3 3.61757 0.00026 -0.00258 0.00104 -0.00155 3.61602 R4 3.63144 -0.00017 0.00217 -0.00164 0.00052 3.63196 R5 4.73273 0.00020 -0.00164 0.00078 -0.00086 4.73187 R6 4.74782 0.00001 0.00276 -0.00089 0.00186 4.74968 R7 3.65144 0.00027 -0.00267 0.00065 -0.00202 3.64942 R8 3.63288 -0.00039 0.00324 -0.00247 0.00077 3.63365 R9 2.62273 0.00021 0.00004 -0.00009 -0.00005 2.62268 R10 2.70816 0.00036 0.00078 0.00021 0.00098 2.70915 R11 2.68565 -0.00026 0.00059 -0.00073 -0.00014 2.68551 R12 2.04540 0.00029 -0.00006 0.00011 0.00005 2.04546 R13 2.65331 0.00014 0.00017 -0.00004 0.00012 2.65343 R14 2.05044 0.00004 -0.00007 0.00004 -0.00003 2.05041 R15 2.59076 -0.00002 0.00011 -0.00026 -0.00015 2.59060 R16 2.05106 0.00008 0.00006 0.00004 0.00010 2.05115 R17 2.67970 0.00011 -0.00045 0.00019 -0.00026 2.67944 R18 2.67917 0.00003 -0.00015 0.00001 -0.00014 2.67903 R19 2.73387 -0.00015 -0.00020 0.00014 -0.00007 2.73380 R20 2.05123 0.00008 0.00014 -0.00001 0.00013 2.05136 R21 2.58944 0.00009 0.00000 -0.00012 -0.00011 2.58933 R22 2.05033 0.00005 -0.00008 0.00007 -0.00001 2.05032 R23 2.65424 -0.00001 0.00022 -0.00018 0.00004 2.65427 R24 2.04661 0.00014 -0.00036 0.00033 -0.00003 2.04657 R25 2.62458 0.00033 -0.00083 0.00069 -0.00014 2.62444 R26 2.71202 0.00027 0.00014 0.00033 0.00047 2.71249 R27 2.69665 -0.00027 0.00035 -0.00069 -0.00033 2.69632 R28 2.91163 0.00007 -0.00017 0.00038 0.00021 2.91184 R29 2.59039 0.00043 0.00281 -0.00111 0.00171 2.59211 R30 2.52931 -0.00037 -0.00044 -0.00021 -0.00064 2.52867 R31 2.92642 -0.00013 0.00077 -0.00061 0.00016 2.92658 R32 2.91691 0.00030 -0.00024 0.00055 0.00031 2.91722 R33 2.91244 0.00014 0.00040 -0.00016 0.00024 2.91268 R34 2.05683 0.00038 0.00012 0.00035 0.00047 2.05730 R35 2.05655 0.00019 0.00017 -0.00007 0.00010 2.05665 R36 2.06648 0.00004 -0.00017 0.00017 0.00001 2.06649 R37 2.06783 0.00005 0.00016 -0.00002 0.00015 2.06797 R38 2.06138 0.00020 0.00019 0.00019 0.00038 2.06177 R39 2.06171 0.00008 0.00005 -0.00014 -0.00009 2.06162 R40 2.05793 0.00007 0.00067 -0.00023 0.00043 2.05836 R41 2.06372 -0.00003 0.00006 -0.00015 -0.00009 2.06363 R42 2.06568 -0.00000 -0.00028 0.00012 -0.00016 2.06553 R43 2.66863 -0.00001 0.00048 -0.00018 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0.00163 -0.00190 -0.00027 3.12954 D49 0.00557 0.00002 0.00115 0.00011 0.00126 0.00683 D50 -3.13923 0.00002 0.00168 0.00096 0.00264 -3.13659 D51 3.13697 0.00002 0.00103 -0.00037 0.00066 3.13763 D52 -0.00783 0.00002 0.00156 0.00049 0.00205 -0.00578 D53 0.00923 -0.00010 -0.00243 0.00189 -0.00054 0.00869 D54 3.13961 -0.00008 -0.00231 0.00050 -0.00181 3.13780 D55 -3.12191 -0.00010 -0.00231 0.00238 0.00007 -3.12184 D56 0.00848 -0.00009 -0.00218 0.00099 -0.00120 0.00728 D57 -3.12636 -0.00002 0.00045 -0.00162 -0.00118 -3.12754 D58 -0.01012 0.00003 -0.00011 -0.00093 -0.00104 -0.01116 D59 0.01194 -0.00002 0.00099 -0.00074 0.00025 0.01218 D60 3.12818 0.00002 0.00043 -0.00005 0.00039 3.12857 D61 -3.07107 -0.00008 -0.00122 -0.00078 -0.00200 -3.07307 D62 0.02842 -0.00001 -0.00067 -0.00015 -0.00083 0.02760 D63 0.04554 -0.00003 -0.00177 -0.00010 -0.00186 0.04368 D64 -3.13815 0.00004 -0.00122 0.00053 -0.00069 -3.13884 D65 -0.02759 -0.00005 -0.00003 0.00167 0.00164 -0.02595 D66 -3.11562 -0.00015 -0.00277 0.00147 -0.00131 -3.11693 D67 3.07217 0.00001 0.00052 0.00230 0.00282 3.07499 D68 -0.01586 -0.00009 -0.00221 0.00209 -0.00013 -0.01599 D69 3.13785 0.00012 0.00158 -0.00358 -0.00199 3.13586 D70 0.00868 0.00010 0.00143 -0.00202 -0.00058 0.00810 D71 -0.06180 0.00024 0.00464 -0.00345 0.00118 -0.06062 D72 3.09222 0.00023 0.00449 -0.00189 0.00259 3.09480 D73 1.27054 0.00033 -0.00888 0.00443 -0.00446 1.26608 D74 -0.71404 0.00013 -0.01501 0.00252 -0.01248 -0.72652 D75 -1.81482 0.00022 -0.01184 0.00429 -0.00756 -1.82238 D76 2.48378 0.00002 -0.01796 0.00238 -0.01558 2.46821 D77 -2.23066 -0.00006 -0.00635 0.00028 -0.00606 -2.23672 D78 1.97831 0.00008 -0.00476 -0.00046 -0.00520 1.97311 D79 -0.16484 0.00010 -0.00554 0.00085 -0.00468 -0.16952 D80 0.82198 -0.00011 -0.00000 -0.00465 -0.00466 0.81732 D81 -1.25223 0.00003 0.00159 -0.00539 -0.00380 -1.25603 D82 2.88780 0.00005 0.00081 -0.00408 -0.00328 2.88452 D83 3.09601 -0.00014 0.00471 -0.00259 0.00211 3.09812 D84 -0.89156 0.00004 0.00145 0.00028 0.00172 -0.88983 D85 0.02944 -0.00005 -0.00065 0.00160 0.00095 0.03039 D86 2.32505 0.00012 -0.00390 0.00446 0.00057 2.32562 D87 -3.09322 0.00006 -0.00478 0.00264 -0.00215 -3.09536 D88 0.03402 0.00013 -0.00292 0.00492 0.00195 0.03597 D89 -0.02933 0.00005 0.00068 -0.00161 -0.00093 -0.03026 D90 3.09791 0.00012 0.00254 0.00067 0.00317 3.10108 D91 0.95506 -0.00001 0.00483 -0.00420 0.00064 0.95569 D92 -1.18973 0.00000 0.00463 -0.00409 0.00054 -1.18919 D93 3.01889 0.00001 0.00540 -0.00420 0.00120 3.02008 D94 3.07788 -0.00002 0.00554 -0.00442 0.00112 3.07900 D95 0.93310 -0.00001 0.00533 -0.00431 0.00103 0.93413 D96 -1.14147 -0.00000 0.00611 -0.00442 0.00169 -1.13979 D97 -1.14963 -0.00000 0.00619 -0.00455 0.00164 -1.14798 D98 2.98878 0.00001 0.00599 -0.00444 0.00155 2.99032 D99 0.91420 0.00001 0.00676 -0.00456 0.00220 0.91641 D100 3.11711 -0.00003 0.00417 0.00244 0.00661 3.12372 D101 1.05520 0.00000 0.00460 0.00256 0.00716 1.06237 D102 -1.09488 -0.00000 0.00424 0.00259 0.00683 -1.08805 D103 1.02186 0.00008 0.00592 0.00107 0.00699 1.02885 D104 -1.04005 0.00012 0.00635 0.00119 0.00754 -1.03250 D105 3.09306 0.00011 0.00599 0.00123 0.00721 3.10027 D106 -1.00884 -0.00008 0.00399 0.00110 0.00509 -1.00375 D107 -3.07075 -0.00005 0.00442 0.00123 0.00565 -3.06511 D108 1.06235 -0.00006 0.00405 0.00126 0.00531 1.06766 D109 1.21062 -0.00000 0.01046 -0.00478 0.00569 1.21630 D110 -0.92209 -0.00003 0.01189 -0.00519 0.00670 -0.91540 D111 -2.98513 0.00000 0.01035 -0.00476 0.00560 -2.97953 D112 -2.98581 -0.00001 0.00897 -0.00330 0.00567 -2.98014 D113 1.16467 -0.00003 0.01039 -0.00371 0.00668 1.17135 D114 -0.89837 -0.00000 0.00886 -0.00328 0.00558 -0.89279 D115 -0.95568 -0.00004 0.00857 -0.00303 0.00554 -0.95014 D116 -3.08839 -0.00007 0.01000 -0.00345 0.00655 -3.08184 D117 1.13176 -0.00004 0.00846 -0.00301 0.00545 1.13721 D118 0.07886 -0.00002 -0.00125 0.00146 0.00022 0.07907 D119 -3.01507 0.00005 0.00155 0.00226 0.00381 -3.01126 D120 3.11755 0.00002 0.00223 -0.00120 0.00104 3.11859 D121 0.02363 0.00008 0.00503 -0.00041 0.00462 0.02825 D122 -0.07102 0.00003 0.00060 -0.00081 -0.00022 -0.07123 D123 3.07593 0.00005 0.00093 -0.00097 -0.00004 3.07590 D124 -3.10637 0.00002 -0.00281 0.00185 -0.00095 -3.10732 D125 0.04058 0.00005 -0.00248 0.00170 -0.00077 0.03981 D126 -1.56285 0.00013 -0.00102 0.00220 0.00118 -1.56167 D127 1.60044 0.00003 -0.00371 -0.00129 -0.00500 1.59544 D128 1.47623 0.00016 0.00229 -0.00038 0.00192 1.47815 D129 -1.64366 0.00005 -0.00039 -0.00388 -0.00427 -1.64793 D130 3.12679 0.00001 0.00100 -0.00063 0.00037 3.12716 D131 -0.03437 0.00001 0.00097 -0.00081 0.00016 -0.03422 D132 -0.06161 -0.00005 -0.00174 -0.00140 -0.00314 -0.06475 D133 3.06041 -0.00006 -0.00176 -0.00158 -0.00335 3.05706 D134 -0.95183 0.00001 0.02238 -0.00081 0.02158 -0.93026 D135 -3.05967 0.00000 0.02155 -0.00084 0.02071 -3.03895 D136 1.13526 0.00003 0.02132 -0.00029 0.02103 1.15629 D137 2.23813 0.00008 0.02520 0.00000 0.02520 2.26334 D138 0.13030 0.00007 0.02437 -0.00003 0.02434 0.15464 D139 -1.95795 0.00009 0.02414 0.00052 0.02465 -1.93330 D140 -3.13976 0.00001 -0.00053 0.00047 -0.00006 -3.13982 D141 -0.01624 -0.00000 -0.00008 -0.00045 -0.00053 -0.01678 D142 -0.01797 -0.00000 -0.00055 0.00028 -0.00027 -0.01823 D143 3.10555 -0.00001 -0.00010 -0.00064 -0.00074 3.10481 D144 -3.11522 -0.00001 -0.00100 0.00107 0.00007 -3.11515 D145 0.02439 0.00001 -0.00062 0.00115 0.00053 0.02491 D146 0.00828 -0.00001 -0.00055 0.00014 -0.00041 0.00787 D147 -3.13530 0.00000 -0.00018 0.00023 0.00005 -3.13525 D148 0.01870 -0.00002 0.00038 -0.00052 -0.00015 0.01855 D149 -3.12806 -0.00005 0.00005 -0.00038 -0.00032 -3.12838 D150 -3.12486 -0.00001 0.00075 -0.00044 0.00031 -3.12455 D151 0.01157 -0.00003 0.00042 -0.00029 0.00014 0.01170 D152 2.11453 -0.00001 -0.00196 -0.00049 -0.00245 2.11209 D153 0.00463 0.00005 -0.00281 0.00026 -0.00255 0.00208 D154 -2.09141 -0.00001 -0.00256 -0.00006 -0.00262 -2.09403 D155 -1.02166 0.00002 -0.00162 -0.00065 -0.00227 -1.02392 D156 -3.13156 0.00008 -0.00247 0.00010 -0.00237 -3.13393 D157 1.05559 0.00001 -0.00222 -0.00022 -0.00244 1.05315 D158 0.06103 0.00014 0.00909 -0.00157 0.00752 0.06856 D159 2.41970 0.00025 0.01628 -0.00079 0.01545 2.43515 D160 -3.13855 0.00014 -0.00205 0.00338 0.00140 -3.13714 D161 -0.77988 0.00025 0.00514 0.00416 0.00933 -0.77055 D162 -0.06132 -0.00016 -0.00904 0.00152 -0.00751 -0.06883 D163 -3.06319 -0.00021 0.00526 0.00066 0.00590 -3.05728 D164 3.13812 -0.00020 0.00217 -0.00355 -0.00129 3.13683 D165 0.13625 -0.00025 0.01647 -0.00441 0.01212 0.14838 D166 2.38712 0.00004 -0.00174 -0.00203 -0.00378 2.38334 D167 0.23433 0.00005 -0.00303 -0.00185 -0.00489 0.22943 D168 -1.84290 -0.00003 -0.00142 -0.00290 -0.00434 -1.84724 D169 -0.81978 0.00005 -0.01438 0.00360 -0.01076 -0.83054 D170 -2.97257 0.00006 -0.01567 0.00378 -0.01187 -2.98444 D171 1.23339 -0.00002 -0.01406 0.00273 -0.01132 1.22207 D172 1.54521 -0.00043 -0.00417 -0.00399 -0.00818 1.53703 D173 -1.54103 -0.00041 -0.00168 -0.00414 -0.00582 -1.54685 D174 -1.83781 -0.00038 -0.02977 -0.00249 -0.03225 -1.87007 D175 1.35913 -0.00036 -0.02728 -0.00264 -0.02990 1.32924 D176 0.06363 0.00006 -0.00870 0.00342 -0.00531 0.05832 D177 -3.10401 0.00012 -0.00418 0.00160 -0.00259 -3.10660 D178 -3.13504 0.00001 -0.01116 0.00347 -0.00770 3.14044 D179 -0.01949 0.00006 -0.00665 0.00165 -0.00499 -0.02448 D180 3.11390 -0.00009 0.00452 -0.00187 0.00263 3.11653 D181 -0.01538 -0.00020 0.00995 -0.00319 0.00676 -0.00862 D182 0.02790 -0.00009 0.00708 -0.00208 0.00500 0.03290 D183 -3.10138 -0.00020 0.01251 -0.00340 0.00913 -3.09225 D184 1.56219 0.00020 0.03454 0.00544 0.03998 1.60217 D185 -0.52810 0.00013 0.03371 0.00515 0.03886 -0.48925 D186 -2.64519 0.00012 0.03473 0.00480 0.03952 -2.60567 D187 -1.55308 0.00015 0.02992 0.00728 0.03721 -1.51587 D188 2.63981 0.00008 0.02909 0.00699 0.03609 2.67589 D189 0.52272 0.00006 0.03011 0.00664 0.03675 0.55947 D190 3.14000 -0.00002 0.00039 0.00032 0.00070 3.14070 D191 -0.00069 0.00000 0.00135 -0.00011 0.00123 0.00055 D192 -0.02686 0.00004 0.00482 -0.00143 0.00338 -0.02348 D193 3.11564 0.00006 0.00578 -0.00185 0.00391 3.11955 D194 3.14044 -0.00002 0.00193 -0.00108 0.00085 3.14129 D195 0.01196 -0.00003 0.00340 -0.00096 0.00243 0.01439 D196 -0.00023 0.00000 0.00290 -0.00151 0.00139 0.00115 D197 -3.12871 -0.00001 0.00437 -0.00140 0.00297 -3.12575 D198 3.12309 0.00004 -0.00339 0.00008 -0.00331 3.11977 D199 -0.00317 0.00000 -0.00294 0.00051 -0.00242 -0.00559 D200 -0.00540 0.00003 -0.00193 0.00019 -0.00174 -0.00714 D201 -3.13166 -0.00001 -0.00147 0.00062 -0.00085 -3.13251 D202 -0.01636 0.00006 -0.00222 0.00099 -0.00125 -0.01760 D203 3.11321 0.00016 -0.00753 0.00226 -0.00526 3.10795 D204 3.14039 0.00002 -0.00177 0.00141 -0.00036 3.14003 D205 -0.01322 0.00012 -0.00707 0.00268 -0.00438 -0.01760 D206 -1.25477 0.00010 -0.02551 0.00353 -0.02198 -1.27675 D207 2.94666 0.00015 -0.02607 0.00362 -0.02245 2.92421 D208 0.85006 -0.00007 -0.02327 0.00208 -0.02121 0.82886 D209 1.89926 -0.00001 -0.02002 0.00220 -0.01782 1.88145 D210 -0.18249 0.00004 -0.02058 0.00229 -0.01829 -0.20077 D211 -2.27909 -0.00018 -0.01779 0.00075 -0.01704 -2.29613 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.163603 0.001800 NO RMS Displacement 0.022840 0.001200 NO Predicted change in Energy=-6.206017D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:40:34 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.72D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.152646 -0.104317 -1.135528 2 13 0 2.377155 -0.080794 0.958337 3 6 0 -1.221210 2.387816 0.159926 4 6 0 -2.360485 3.159480 0.340898 5 1 0 -3.300542 2.651685 0.514236 6 6 0 -2.344512 4.561437 0.264353 7 1 0 -3.259655 5.120230 0.430358 8 6 0 -1.173793 5.199100 -0.055236 9 1 0 -1.131133 6.280589 -0.137127 10 6 0 0.005094 4.456882 -0.319378 11 6 0 1.172084 5.163735 -0.704498 12 1 0 1.118822 6.245620 -0.775689 13 6 0 2.336579 4.495058 -0.977091 14 1 0 3.237302 5.029782 -1.259862 15 6 0 2.366852 3.095897 -0.857586 16 1 0 3.304720 2.576555 -1.011139 17 6 0 1.251389 2.348407 -0.502977 18 6 0 0.013525 3.014237 -0.211945 19 6 0 -2.216307 0.409847 1.165680 20 6 0 -2.188516 0.734756 2.671657 21 6 0 -2.097135 -0.582910 3.480242 22 1 0 -1.247312 -1.187175 3.167384 23 1 0 -3.006298 -1.175993 3.401885 24 1 0 -1.953090 -0.322315 4.532464 25 6 0 -3.469324 1.465490 3.128440 26 1 0 -3.391632 1.648192 4.204605 27 1 0 -4.359546 0.857369 2.960924 28 1 0 -3.592469 2.431140 2.635945 29 6 0 -0.953358 1.584913 3.028446 30 1 0 -1.009002 2.597970 2.632139 31 1 0 -0.034137 1.121780 2.663667 32 1 0 -0.881390 1.651871 4.117046 33 6 0 -3.951725 -1.404548 1.083544 34 6 0 -5.294148 -0.965761 1.091348 35 6 0 -6.274116 -1.834027 1.577794 36 1 0 -7.307193 -1.499936 1.600168 37 6 0 -5.946645 -3.118585 2.007742 38 1 0 -6.720675 -3.781667 2.381611 39 6 0 -4.628833 -3.553443 1.934647 40 1 0 -4.370182 -4.562011 2.244962 41 6 0 -3.611040 -2.714641 1.463142 42 6 0 -5.691216 0.377428 0.531323 43 1 0 -5.114973 1.201783 0.956943 44 1 0 -6.748564 0.573920 0.723325 45 1 0 -5.533929 0.413112 -0.550927 46 6 0 -2.201944 -3.242163 1.388400 47 1 0 -1.853710 -3.568631 2.373648 48 1 0 -1.496388 -2.504427 1.016295 49 1 0 -2.152925 -4.107340 0.719870 50 6 0 2.212603 0.318440 -1.333057 51 53 0 -3.470344 1.236715 -2.801463 52 53 0 -0.895970 -2.015664 -2.151577 53 53 0 1.400234 -1.989737 2.251227 54 53 0 3.842232 1.427373 2.335391 55 7 0 -1.378556 0.977704 0.239812 56 7 0 -2.968266 -0.513881 0.555897 57 7 0 1.447839 0.939486 -0.392548 58 7 0 3.001657 -0.601185 -0.784224 59 6 0 2.114660 0.574892 -2.802555 60 1 0 3.100205 0.655314 -3.262793 61 1 0 1.531004 1.470739 -3.005771 62 1 0 1.609707 -0.289198 -3.246740 63 6 0 3.991396 -1.355778 -1.487840 64 6 0 3.787922 -2.717288 -1.772497 65 6 0 2.508978 -3.430701 -1.426510 66 6 0 4.808243 -3.419139 -2.426672 67 1 0 4.656000 -4.471599 -2.648028 68 6 0 5.996272 -2.795888 -2.789393 69 1 0 6.775692 -3.356916 -3.295686 70 6 0 6.189008 -1.450766 -2.483963 71 1 0 7.122779 -0.962041 -2.746039 72 6 0 5.203447 -0.713165 -1.823292 73 6 0 5.465608 0.729996 -1.470498 74 1 0 4.890755 1.422514 -2.096831 75 1 0 6.521342 0.970099 -1.614266 76 1 0 5.210986 0.945787 -0.429845 77 1 0 1.805411 -3.392665 -2.264102 78 1 0 2.006052 -2.992718 -0.566151 79 1 0 2.704469 -4.484336 -1.210776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551398 0.0344342 0.0332714 Leave Link 202 at Sun Oct 29 06:40:35 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5519.1087589488 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2609468820 Hartrees. Nuclear repulsion after empirical dispersion term = 5518.8478120667 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:40:35 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29012 LenP2D= 84896. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 782 784 788 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:40:38 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:40:38 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000579 0.000092 0.001311 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97706105582 Leave Link 401 at Sun Oct 29 06:40:46 2023, MaxMem= 1073741824 cpu: 66.4 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28019459596 DIIS: error= 8.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28019459596 IErMin= 1 ErrMin= 8.14D-04 ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 9.29D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=5.40D-03 OVMax= 7.33D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.46D-04 CP: 1.00D+00 E= -2029.28195387250 Delta-E= -0.001759276532 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28195387250 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 9.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.746D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=7.41D-04 DE=-1.76D-03 OVMax= 1.50D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.03D+00 E= -2029.28197510992 Delta-E= -0.000021237420 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28197510992 IErMin= 3 ErrMin= 7.63D-05 ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 9.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.620D+00 0.427D+00 Coeff: -0.466D-01 0.620D+00 0.427D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=5.00D-04 DE=-2.12D-05 OVMax= 9.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28199868081 Delta-E= -0.000023570899 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28199868081 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=5.00D-04 DE=-2.36D-05 OVMax= 9.98D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28201749099 Delta-E= -0.000018810180 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28201749099 IErMin= 2 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.731D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=7.76D-04 DE=-1.88D-05 OVMax= 1.63D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.26D-06 CP: 1.00D+00 1.00D+00 E= -2029.28200765027 Delta-E= 0.000009840726 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28201749099 IErMin= 2 ErrMin= 8.53D-05 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 8.09D-06 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: -0.501D-02 0.602D+00 0.403D+00 Coeff-En: 0.000D+00 0.643D+00 0.357D+00 Coeff: -0.235D-02 0.624D+00 0.379D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=4.27D-04 DE= 9.84D-06 OVMax= 8.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 1.00D+00 1.01D+00 4.51D-01 E= -2029.28202509732 Delta-E= -0.000017447054 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28202509732 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.394D+00 0.231D+00 0.380D+00 Coeff: -0.399D-02 0.394D+00 0.231D+00 0.380D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=5.83D-05 DE=-1.74D-05 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.01D+00 4.02D-01 6.26D-01 E= -2029.28202526212 Delta-E= -0.000000164798 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28202526212 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.173D+00 0.975D-01 0.213D+00 0.519D+00 Coeff: -0.183D-02 0.173D+00 0.975D-01 0.213D+00 0.519D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=7.37D-06 DE=-1.65D-07 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.01D+00 4.02D-01 6.41D-01 8.28D-01 E= -2029.28202526328 Delta-E= -0.000000001164 Rises=F Damp=F DIIS: error= 6.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28202526328 IErMin= 6 ErrMin= 6.51D-07 ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-03 0.621D-01 0.338D-01 0.937D-01 0.379D+00 0.432D+00 Coeff: -0.687D-03 0.621D-01 0.338D-01 0.937D-01 0.379D+00 0.432D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.00D-06 DE=-1.16D-09 OVMax= 7.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.01D+00 4.02D-01 6.44D-01 8.59D-01 CP: 6.41D-01 E= -2029.28202526373 Delta-E= -0.000000000441 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28202526373 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-04 0.393D-02 0.144D-02 0.145D-01 0.120D+00 0.239D+00 Coeff-Com: 0.622D+00 Coeff: -0.579D-04 0.393D-02 0.144D-02 0.145D-01 0.120D+00 0.239D+00 Coeff: 0.622D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=7.79D-07 DE=-4.41D-10 OVMax= 1.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.01D+00 4.02D-01 6.46D-01 8.68D-01 CP: 6.82D-01 7.16D-01 E= -2029.28202526364 Delta-E= 0.000000000083 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28202526373 IErMin= 8 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-04-0.412D-02-0.268D-02-0.992D-03 0.343D-01 0.101D+00 Coeff-Com: 0.378D+00 0.494D+00 Coeff: 0.367D-04-0.412D-02-0.268D-02-0.992D-03 0.343D-01 0.101D+00 Coeff: 0.378D+00 0.494D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=2.23D-07 DE= 8.28D-11 OVMax= 7.75D-07 SCF Done: E(RB3LYP) = -2029.28202526 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0225 KE= 1.984618823033D+03 PE=-1.575372073716D+04 EE= 6.220972076798D+03 Leave Link 502 at Sun Oct 29 06:44:18 2023, MaxMem= 1073741824 cpu: 1689.3 elap: 211.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29012 LenP2D= 84896. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:44:20 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:44:20 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:45:48 2023, MaxMem= 1073741824 cpu: 696.9 elap: 87.3 (Enter /opt/g16/l716.exe) Dipole =-3.25408136D-01 8.43366485D-01 1.23002000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000240203 -0.000803932 0.000059666 2 13 -0.000617888 -0.000111902 0.000180740 3 6 -0.000452184 -0.000225910 0.000051646 4 6 0.000091803 0.000063991 -0.000069991 5 1 0.000210086 -0.000151442 0.000029620 6 6 -0.000125318 0.000102299 0.000124051 7 1 0.000036105 0.000036305 -0.000055863 8 6 0.000251797 -0.000039252 -0.000047942 9 1 -0.000018159 0.000049142 -0.000026269 10 6 -0.000137665 -0.000208353 -0.000015244 11 6 0.000054191 0.000044119 0.000033119 12 1 -0.000043575 0.000036244 -0.000016131 13 6 -0.000060745 -0.000104725 -0.000069966 14 1 -0.000036934 0.000046435 0.000042264 15 6 -0.000200384 0.000287032 0.000084115 16 1 -0.000128823 -0.000046985 0.000010298 17 6 0.000640061 -0.000558490 -0.000378062 18 6 -0.000119367 0.000069874 -0.000035507 19 6 -0.000002060 0.000565560 0.000249300 20 6 -0.000220114 -0.000801452 -0.000194670 21 6 0.000112672 0.000478080 0.000155302 22 1 -0.000095799 -0.000170224 0.000004164 23 1 0.000074400 -0.000113031 0.000014433 24 1 -0.000050650 -0.000015963 -0.000057445 25 6 0.000241000 0.000185596 -0.000046361 26 1 -0.000060764 -0.000009303 -0.000011904 27 1 0.000026676 -0.000135026 0.000125125 28 1 0.000004218 0.000097533 0.000019751 29 6 0.000033661 0.000157184 0.000142887 30 1 0.000026452 -0.000026703 -0.000051051 31 1 0.000029679 -0.000120123 -0.000152817 32 1 -0.000069728 0.000087365 -0.000052355 33 6 0.000168356 0.000044758 0.000256480 34 6 -0.000170452 0.000155613 0.000043485 35 6 0.000054420 0.000020179 0.000095144 36 1 0.000037221 0.000030209 -0.000016417 37 6 0.000001383 -0.000060090 -0.000025275 38 1 0.000016525 -0.000028823 -0.000007636 39 6 0.000070340 -0.000083051 -0.000047903 40 1 -0.000005321 -0.000061245 0.000004589 41 6 -0.000256302 0.000125495 0.000052782 42 6 -0.000030337 0.000065735 -0.000163978 43 1 -0.000003938 -0.000005891 -0.000022232 44 1 0.000040467 0.000028841 -0.000022772 45 1 0.000006843 -0.000100020 0.000134981 46 6 0.000178950 -0.000096065 -0.000033083 47 1 0.000034728 0.000009612 -0.000054301 48 1 -0.000173968 0.000236622 0.000005769 49 1 0.000003980 -0.000049629 0.000030591 50 6 0.001121833 0.000525689 0.000311420 51 53 -0.000033997 0.000138079 0.000067313 52 53 -0.000078353 0.000041087 0.000150863 53 53 0.000151747 -0.000091683 0.000020913 54 53 0.000115767 -0.000113790 -0.000120236 55 7 0.000844179 0.000705446 -0.000415828 56 7 -0.000587863 -0.000097991 -0.000417791 57 7 -0.000555811 0.000191774 0.000701469 58 7 -0.000815709 0.000309500 -0.000833591 59 6 -0.000197494 0.000033855 0.000174513 60 1 -0.000243353 -0.000082241 -0.000114511 61 1 0.000036546 0.000119720 0.000018932 62 1 0.000052538 -0.000064855 0.000110225 63 6 0.000561174 -0.000572088 -0.000105559 64 6 0.000208974 0.000010010 -0.000028185 65 6 -0.000057704 0.000006999 -0.000027225 66 6 0.000103595 0.000035308 0.000083002 67 1 -0.000025390 -0.000053995 0.000051509 68 6 0.000046203 0.000108282 0.000022776 69 1 -0.000032931 -0.000053899 -0.000026789 70 6 -0.000130937 -0.000020582 0.000051794 71 1 -0.000053909 0.000017465 -0.000026301 72 6 -0.000289989 0.000126107 0.000097749 73 6 0.000039414 -0.000060014 -0.000173709 74 1 0.000175864 -0.000065045 0.000169869 75 1 -0.000022412 0.000052057 0.000082820 76 1 0.000058023 0.000060385 -0.000031534 77 1 -0.000126982 -0.000151616 0.000122523 78 1 0.000144336 0.000120402 -0.000080189 79 1 -0.000013096 -0.000070561 -0.000111372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121833 RMS 0.000226409 Leave Link 716 at Sun Oct 29 06:45:48 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.000731063 RMS 0.000141945 Search for a local minimum. Step number 24 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14194D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -6.76D-05 DEPred=-6.21D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.0182D+00 4.4838D-01 Trust test= 1.09D+00 RLast= 1.49D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 ITU= -1 1 -1 0 Eigenvalues --- 0.00100 0.00269 0.00289 0.00318 0.00344 Eigenvalues --- 0.00801 0.00907 0.00965 0.01030 0.01254 Eigenvalues --- 0.01320 0.01436 0.01480 0.01527 0.01534 Eigenvalues --- 0.01550 0.01587 0.01607 0.01639 0.01669 Eigenvalues --- 0.01680 0.01761 0.01793 0.01803 0.01852 Eigenvalues --- 0.01881 0.01910 0.01977 0.02005 0.02019 Eigenvalues --- 0.02021 0.02045 0.02086 0.02093 0.02095 Eigenvalues --- 0.02105 0.02109 0.02122 0.02124 0.02144 Eigenvalues --- 0.02146 0.02154 0.02163 0.02203 0.02276 Eigenvalues --- 0.02296 0.02383 0.02837 0.03192 0.03701 Eigenvalues --- 0.03921 0.04323 0.05118 0.05210 0.05263 Eigenvalues --- 0.05304 0.05614 0.05756 0.05783 0.05817 Eigenvalues --- 0.05846 0.06200 0.06287 0.06857 0.07100 Eigenvalues --- 0.07127 0.07147 0.07161 0.07323 0.07342 Eigenvalues --- 0.07372 0.07399 0.07422 0.07953 0.08182 Eigenvalues --- 0.08642 0.08741 0.08923 0.09047 0.09930 Eigenvalues --- 0.11336 0.13082 0.13604 0.14407 0.14492 Eigenvalues --- 0.14682 0.15670 0.15917 0.15948 0.15951 Eigenvalues --- 0.15976 0.15980 0.15991 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16015 0.16018 Eigenvalues --- 0.16024 0.16046 0.16067 0.16097 0.16152 Eigenvalues --- 0.16231 0.16527 0.17714 0.17990 0.18764 Eigenvalues --- 0.19445 0.19550 0.20109 0.21885 0.22055 Eigenvalues --- 0.22091 0.22129 0.22393 0.23337 0.23437 Eigenvalues --- 0.23532 0.23841 0.24029 0.24309 0.24617 Eigenvalues --- 0.24759 0.24861 0.24903 0.25027 0.25050 Eigenvalues --- 0.25185 0.25317 0.25669 0.27202 0.27650 Eigenvalues --- 0.28711 0.28799 0.29360 0.30836 0.32006 Eigenvalues --- 0.32097 0.32679 0.32771 0.32878 0.32987 Eigenvalues --- 0.33096 0.33181 0.33275 0.33359 0.33416 Eigenvalues --- 0.33434 0.33578 0.33689 0.33715 0.33812 Eigenvalues --- 0.33835 0.33933 0.33954 0.33970 0.33982 Eigenvalues --- 0.34006 0.34021 0.34040 0.34057 0.34138 Eigenvalues --- 0.34159 0.34370 0.34514 0.34735 0.34796 Eigenvalues --- 0.34818 0.34821 0.34824 0.34917 0.34950 Eigenvalues --- 0.34967 0.34978 0.35033 0.35054 0.35084 Eigenvalues --- 0.35377 0.36052 0.37203 0.37318 0.38230 Eigenvalues --- 0.38387 0.39835 0.40297 0.40337 0.40560 Eigenvalues --- 0.40925 0.41140 0.41196 0.41418 0.41808 Eigenvalues --- 0.42420 0.42532 0.42915 0.43615 0.45019 Eigenvalues --- 0.45189 0.45218 0.45331 0.45860 0.46049 Eigenvalues --- 0.46230 0.46320 0.46431 0.47125 0.49682 Eigenvalues --- 0.50002 0.51405 0.56327 0.61889 0.70732 Eigenvalues --- 2.78901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.50735512D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.76D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8827901833D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.28D-05 Info= 0 Equed=N FErr= 4.67D-12 BErr= 1.13D-16 DidBck=F Rises=F RFO-DIIS coefs: 0.90246 0.36153 -0.24809 0.30739 -0.35762 RFO-DIIS coefs: -0.20192 0.11436 0.27288 -0.03709 -0.11390 Iteration 1 RMS(Cart)= 0.00617650 RMS(Int)= 0.00003049 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00002773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002773 ITry= 1 IFail=0 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74695 0.00010 -0.00036 0.00091 0.00055 4.74750 R2 4.72992 0.00007 0.00228 -0.00147 0.00081 4.73073 R3 3.61602 0.00042 -0.00038 0.00083 0.00044 3.61646 R4 3.63196 -0.00027 0.00159 -0.00198 -0.00041 3.63156 R5 4.73187 0.00012 0.00070 -0.00029 0.00041 4.73228 R6 4.74968 -0.00006 0.00119 -0.00110 0.00009 4.74977 R7 3.64942 0.00033 -0.00088 0.00047 -0.00038 3.64904 R8 3.63365 -0.00055 0.00159 -0.00232 -0.00076 3.63289 R9 2.62268 0.00017 0.00049 -0.00034 0.00015 2.62283 R10 2.70915 0.00009 0.00112 -0.00038 0.00073 2.70988 R11 2.68551 -0.00033 0.00021 -0.00074 -0.00053 2.68498 R12 2.04546 0.00025 0.00045 -0.00026 0.00019 2.04564 R13 2.65343 0.00009 0.00023 -0.00018 0.00005 2.65348 R14 2.05041 0.00005 0.00005 -0.00001 0.00004 2.05045 R15 2.59060 -0.00003 -0.00001 -0.00018 -0.00019 2.59041 R16 2.05115 0.00005 0.00016 -0.00007 0.00009 2.05124 R17 2.67944 0.00024 -0.00015 0.00015 0.00001 2.67945 R18 2.67903 0.00010 -0.00004 -0.00004 -0.00008 2.67895 R19 2.73380 -0.00009 -0.00029 0.00026 -0.00004 2.73376 R20 2.05136 0.00003 0.00020 -0.00012 0.00008 2.05144 R21 2.58933 0.00009 -0.00000 -0.00007 -0.00007 2.58926 R22 2.05032 0.00006 0.00006 0.00000 0.00006 2.05038 R23 2.65427 -0.00003 0.00012 -0.00023 -0.00011 2.65417 R24 2.04657 0.00014 -0.00001 0.00015 0.00014 2.04671 R25 2.62444 0.00040 -0.00018 0.00052 0.00033 2.62477 R26 2.71249 0.00014 0.00067 -0.00018 0.00049 2.71297 R27 2.69632 -0.00021 0.00012 -0.00059 -0.00047 2.69585 R28 2.91184 0.00003 -0.00064 0.00084 0.00020 2.91204 R29 2.59211 -0.00012 0.00253 -0.00184 0.00071 2.59281 R30 2.52867 -0.00024 -0.00016 -0.00015 -0.00031 2.52836 R31 2.92658 -0.00022 0.00039 -0.00068 -0.00029 2.92628 R32 2.91722 0.00023 0.00022 0.00029 0.00050 2.91772 R33 2.91268 0.00008 0.00035 -0.00030 0.00005 2.91274 R34 2.05730 0.00017 0.00063 -0.00020 0.00043 2.05773 R35 2.05665 0.00012 0.00045 -0.00029 0.00016 2.05681 R36 2.06649 0.00006 -0.00006 0.00013 0.00007 2.06656 R37 2.06797 0.00001 0.00016 -0.00008 0.00008 2.06805 R38 2.06177 0.00012 0.00032 -0.00003 0.00029 2.06205 R39 2.06162 0.00010 0.00041 -0.00039 0.00002 2.06164 R40 2.05836 -0.00004 0.00057 -0.00041 0.00016 2.05853 R41 2.06363 -0.00001 0.00020 -0.00024 -0.00004 2.06359 R42 2.06553 0.00005 -0.00016 0.00015 -0.00001 2.06552 R43 2.66893 -0.00009 0.00045 -0.00024 0.00020 2.66913 R44 2.65673 -0.00009 0.00116 -0.00105 0.00011 2.65684 R45 2.69833 -0.00022 0.00020 -0.00042 -0.00022 2.69811 R46 2.63944 0.00010 0.00001 0.00005 0.00006 2.63949 R47 2.85057 -0.00004 -0.00059 0.00039 -0.00020 2.85037 R48 2.05221 0.00004 0.00014 -0.00007 0.00006 2.05228 R49 2.63356 0.00016 -0.00008 0.00010 0.00003 2.63359 R50 2.05153 0.00003 0.00013 -0.00007 0.00006 2.05159 R51 2.62602 0.00007 -0.00003 -0.00002 -0.00005 2.62597 R52 2.05312 0.00006 0.00012 -0.00005 0.00007 2.05319 R53 2.64684 0.00015 0.00014 -0.00003 0.00011 2.64695 R54 2.84679 -0.00007 -0.00024 -0.00008 -0.00032 2.84647 R55 2.06385 0.00001 -0.00005 -0.00012 -0.00017 2.06368 R56 2.06444 0.00005 0.00020 -0.00010 0.00010 2.06454 R57 2.06774 0.00012 0.00068 -0.00033 0.00035 2.06809 R58 2.06885 0.00004 0.00015 -0.00004 0.00011 2.06896 R59 2.05323 0.00028 -0.00007 0.00012 0.00005 2.05327 R60 2.06825 0.00006 0.00032 -0.00018 0.00014 2.06839 R61 2.57386 -0.00010 0.00341 -0.00276 0.00067 2.57453 R62 2.51378 0.00073 0.00083 -0.00010 0.00071 2.51450 R63 2.82499 0.00020 0.00058 -0.00038 0.00019 2.82518 R64 2.70176 -0.00013 -0.00030 0.00002 -0.00028 2.70148 R65 2.06109 0.00018 0.00009 -0.00004 0.00005 2.06114 R66 2.05667 0.00012 0.00031 -0.00017 0.00014 2.05681 R67 2.06917 0.00012 0.00092 -0.00044 0.00048 2.06964 R68 2.65649 0.00004 0.00060 -0.00019 0.00041 2.65690 R69 2.66883 0.00013 -0.00040 0.00036 -0.00003 2.66880 R70 2.84362 0.00001 -0.00025 0.00015 -0.00009 2.84353 R71 2.64669 0.00008 0.00012 -0.00016 -0.00004 2.64665 R72 2.06838 0.00002 0.00023 -0.00012 0.00011 2.06849 R73 2.05710 0.00019 0.00041 -0.00034 0.00007 2.05717 R74 2.06569 0.00009 0.00023 -0.00004 0.00019 2.06588 R75 2.05264 0.00006 0.00012 -0.00006 0.00006 2.05270 R76 2.62626 0.00016 0.00015 0.00005 0.00019 2.62645 R77 2.05153 0.00004 0.00013 -0.00007 0.00006 2.05160 R78 2.63194 0.00003 0.00007 -0.00022 -0.00015 2.63179 R79 2.05230 0.00005 0.00012 -0.00004 0.00008 2.05238 R80 2.64013 0.00004 0.00034 -0.00015 0.00019 2.64032 R81 2.85086 -0.00006 -0.00051 0.00027 -0.00024 2.85062 R82 2.07210 0.00015 -0.00024 0.00011 -0.00013 2.07197 R83 2.06395 0.00004 0.00017 -0.00010 0.00007 2.06402 R84 2.06522 0.00006 0.00071 -0.00035 0.00036 2.06558 A1 1.98430 -0.00012 -0.00027 -0.00054 -0.00086 1.98344 A2 1.96818 -0.00010 -0.00135 -0.00184 -0.00320 1.96498 A3 2.06554 0.00015 0.00033 0.00130 0.00161 2.06715 A4 2.11819 0.00008 0.00402 0.00049 0.00453 2.12272 A5 1.99060 0.00017 -0.00281 0.00139 -0.00138 1.98922 A6 1.22349 -0.00016 0.00053 -0.00051 0.00003 1.22351 A7 1.98447 -0.00006 0.00050 -0.00041 0.00005 1.98452 A8 2.18487 -0.00029 -0.00045 -0.00088 -0.00136 2.18351 A9 1.96959 -0.00024 0.00035 0.00058 0.00095 1.97054 A10 1.92488 0.00023 0.00094 -0.00040 0.00066 1.92554 A11 2.05962 0.00036 -0.00230 0.00180 -0.00047 2.05916 A12 1.22956 0.00010 0.00038 -0.00021 0.00013 1.22968 A13 2.09195 0.00017 -0.00027 0.00027 -0.00000 2.09194 A14 2.04147 0.00011 0.00108 -0.00099 0.00009 2.04156 A15 2.14541 -0.00027 -0.00083 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0.00005 0.00846 -0.00108 0.00738 -1.92592 D140 -3.13982 -0.00000 -0.00041 0.00034 -0.00007 -3.13989 D141 -0.01678 0.00002 0.00000 -0.00016 -0.00016 -0.01693 D142 -0.01823 0.00001 -0.00013 0.00013 0.00001 -0.01822 D143 3.10481 0.00003 0.00029 -0.00036 -0.00008 3.10473 D144 -3.11515 -0.00003 -0.00091 0.00077 -0.00013 -3.11528 D145 0.02491 -0.00001 -0.00063 0.00079 0.00017 0.02508 D146 0.00787 -0.00001 -0.00049 0.00028 -0.00021 0.00766 D147 -3.13525 0.00001 -0.00021 0.00030 0.00008 -3.13517 D148 0.01855 -0.00004 0.00001 -0.00029 -0.00029 0.01826 D149 -3.12838 -0.00007 -0.00002 -0.00048 -0.00049 -3.12887 D150 -3.12455 -0.00002 0.00029 -0.00028 0.00001 -3.12454 D151 0.01170 -0.00005 0.00026 -0.00046 -0.00020 0.01151 D152 2.11209 -0.00002 0.00441 -0.00122 0.00318 2.11527 D153 0.00208 0.00004 0.00408 -0.00075 0.00332 0.00540 D154 -2.09403 -0.00002 0.00402 -0.00080 0.00322 -2.09080 D155 -1.02392 0.00002 0.00443 -0.00103 0.00340 -1.02052 D156 -3.13393 0.00008 0.00410 -0.00056 0.00354 -3.13039 D157 1.05315 0.00002 0.00404 -0.00060 0.00344 1.05659 D158 0.06856 0.00007 0.00367 -0.00320 0.00048 0.06904 D159 2.43515 0.00004 0.00572 -0.00285 0.00284 2.43798 D160 -3.13714 0.00013 -0.00332 0.00226 -0.00097 -3.13812 D161 -0.77055 0.00011 -0.00127 0.00260 0.00139 -0.76917 D162 -0.06883 -0.00008 -0.00363 0.00316 -0.00049 -0.06932 D163 -3.05728 -0.00013 -0.00247 0.00113 -0.00110 -3.05839 D164 3.13683 -0.00019 0.00334 -0.00240 0.00094 3.13777 D165 0.14838 -0.00025 0.00450 -0.00443 0.00033 0.14871 D166 2.38334 -0.00001 0.00871 -0.00273 0.00595 2.38929 D167 0.22943 0.00004 0.00787 -0.00247 0.00537 0.23480 D168 -1.84724 -0.00006 0.00902 -0.00330 0.00569 -1.84155 D169 -0.83054 0.00008 0.00074 0.00350 0.00427 -0.82626 D170 -2.98444 0.00013 -0.00010 0.00376 0.00369 -2.98075 D171 1.22207 0.00003 0.00105 0.00293 0.00401 1.22608 D172 1.53703 -0.00046 0.00136 -0.00406 -0.00271 1.53432 D173 -1.54685 -0.00045 0.00340 -0.00432 -0.00092 -1.54778 D174 -1.87007 -0.00033 -0.00096 -0.00059 -0.00156 -1.87162 D175 1.32924 -0.00032 0.00108 -0.00085 0.00023 1.32946 D176 0.05832 0.00002 -0.00287 0.00221 -0.00068 0.05764 D177 -3.10660 0.00007 -0.00006 0.00075 0.00068 -3.10592 D178 3.14044 -0.00001 -0.00498 0.00244 -0.00255 3.13790 D179 -0.02448 0.00005 -0.00217 0.00099 -0.00118 -0.02566 D180 3.11653 -0.00006 -0.00012 -0.00075 -0.00088 3.11565 D181 -0.00862 -0.00018 0.00188 -0.00182 0.00005 -0.00857 D182 0.03290 -0.00006 0.00192 -0.00103 0.00089 0.03379 D183 -3.09225 -0.00017 0.00392 -0.00210 0.00182 -3.09044 D184 1.60217 0.00021 0.00617 0.00519 0.01135 1.61353 D185 -0.48925 0.00014 0.00575 0.00503 0.01078 -0.47847 D186 -2.60567 0.00012 0.00639 0.00466 0.01105 -2.59462 D187 -1.51587 0.00015 0.00331 0.00666 0.00997 -1.50590 D188 2.67589 0.00009 0.00289 0.00650 0.00940 2.68529 D189 0.55947 0.00007 0.00353 0.00614 0.00967 0.56914 D190 3.14070 -0.00002 -0.00009 0.00032 0.00024 3.14094 D191 0.00055 -0.00000 0.00075 -0.00015 0.00059 0.00114 D192 -0.02348 0.00004 0.00266 -0.00108 0.00157 -0.02191 D193 3.11955 0.00006 0.00349 -0.00155 0.00193 3.12148 D194 3.14129 -0.00003 0.00051 -0.00081 -0.00030 3.14099 D195 0.01439 -0.00003 0.00090 -0.00062 0.00028 0.01467 D196 0.00115 -0.00001 0.00136 -0.00129 0.00006 0.00122 D197 -3.12575 -0.00001 0.00174 -0.00110 0.00064 -3.12510 D198 3.11977 0.00003 -0.00062 -0.00016 -0.00078 3.11899 D199 -0.00559 0.00001 -0.00116 0.00057 -0.00059 -0.00618 D200 -0.00714 0.00003 -0.00024 0.00004 -0.00020 -0.00735 D201 -3.13251 0.00001 -0.00078 0.00077 -0.00001 -3.13252 D202 -0.01760 0.00003 -0.00023 0.00025 0.00001 -0.01759 D203 3.10795 0.00014 -0.00219 0.00128 -0.00090 3.10705 D204 3.14003 0.00001 -0.00076 0.00097 0.00020 3.14023 D205 -0.01760 0.00012 -0.00272 0.00201 -0.00071 -0.01832 D206 -1.27675 0.00009 -0.00158 0.00297 0.00138 -1.27537 D207 2.92421 0.00017 -0.00205 0.00316 0.00110 2.92531 D208 0.82886 -0.00001 -0.00156 0.00226 0.00070 0.82955 D209 1.88145 -0.00002 0.00044 0.00188 0.00233 1.88377 D210 -0.20077 0.00005 -0.00003 0.00207 0.00204 -0.19873 D211 -2.29613 -0.00012 0.00047 0.00117 0.00164 -2.29449 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.035952 0.001800 NO RMS Displacement 0.006175 0.001200 NO Predicted change in Energy=-2.191594D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:45:48 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.25D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.147234 -0.106005 -1.134219 2 13 0 2.376570 -0.077176 0.958502 3 6 0 -1.220600 2.389737 0.157977 4 6 0 -2.359894 3.161814 0.337662 5 1 0 -3.300381 2.654329 0.510195 6 6 0 -2.343462 4.563702 0.259472 7 1 0 -3.258352 5.122971 0.425391 8 6 0 -1.172866 5.200668 -0.061524 9 1 0 -1.129957 6.282093 -0.144739 10 6 0 0.005567 4.457914 -0.326209 11 6 0 1.171655 5.164340 -0.714672 12 1 0 1.118241 6.246167 -0.787283 13 6 0 2.335456 4.495322 -0.989206 14 1 0 3.235398 5.029755 -1.275111 15 6 0 2.366369 3.096432 -0.867388 16 1 0 3.304105 2.577130 -1.022377 17 6 0 1.251799 2.349208 -0.508744 18 6 0 0.014177 3.015468 -0.216401 19 6 0 -2.216849 0.412187 1.166040 20 6 0 -2.194567 0.738881 2.671833 21 6 0 -2.105581 -0.577666 3.482209 22 1 0 -1.254594 -1.182660 3.173157 23 1 0 -3.014414 -1.171115 3.401658 24 1 0 -1.965236 -0.315669 4.534623 25 6 0 -3.477870 1.468881 3.123657 26 1 0 -3.402911 1.654952 4.199479 27 1 0 -4.366421 0.858092 2.955986 28 1 0 -3.602341 2.432929 2.628337 29 6 0 -0.961522 1.591200 3.030894 30 1 0 -1.017035 2.603102 2.631394 31 1 0 -0.040459 1.128084 2.670832 32 1 0 -0.893328 1.661472 4.119524 33 6 0 -3.950288 -1.404026 1.081828 34 6 0 -5.292512 -0.964236 1.085884 35 6 0 -6.274331 -1.831334 1.570767 36 1 0 -7.307298 -1.496612 1.590131 37 6 0 -5.948760 -3.115600 2.003069 38 1 0 -6.724183 -3.777774 2.375746 39 6 0 -4.631099 -3.551462 1.933798 40 1 0 -4.373985 -4.559844 2.246119 41 6 0 -3.611414 -2.713900 1.464008 42 6 0 -5.687720 0.377694 0.521828 43 1 0 -5.108028 1.202193 0.942222 44 1 0 -6.743997 0.577957 0.716113 45 1 0 -5.533656 0.408194 -0.561231 46 6 0 -2.202658 -3.242513 1.394142 47 1 0 -1.858994 -3.570952 2.380406 48 1 0 -1.494835 -2.504747 1.026350 49 1 0 -2.151487 -4.106620 0.724270 50 6 0 2.212640 0.315627 -1.334466 51 53 0 -3.458165 1.237094 -2.804261 52 53 0 -0.895518 -2.022469 -2.147801 53 53 0 1.391644 -1.977639 2.258216 54 53 0 3.847211 1.430363 2.330393 55 7 0 -1.377754 0.980058 0.240845 56 7 0 -2.965125 -0.514245 0.556186 57 7 0 1.449287 0.940938 -0.395122 58 7 0 2.999330 -0.604486 -0.782158 59 6 0 2.114577 0.566773 -2.804978 60 1 0 3.099986 0.638175 -3.267055 61 1 0 1.536671 1.465705 -3.011367 62 1 0 1.602856 -0.295921 -3.244729 63 6 0 3.986527 -1.364479 -1.483227 64 6 0 3.780548 -2.727137 -1.761586 65 6 0 2.501476 -3.437802 -1.410659 66 6 0 4.799531 -3.433569 -2.412860 67 1 0 4.645541 -4.486761 -2.629642 68 6 0 5.988828 -2.814040 -2.778183 69 1 0 6.767314 -3.378708 -3.281933 70 6 0 6.184428 -1.468210 -2.478102 71 1 0 7.119468 -0.982584 -2.741584 72 6 0 5.200085 -0.725844 -1.820744 73 6 0 5.465035 0.717735 -1.472306 74 1 0 4.890524 1.409256 -2.099931 75 1 0 6.521025 0.955915 -1.617649 76 1 0 5.211312 0.936970 -0.431953 77 1 0 1.800814 -3.412719 -2.251245 78 1 0 1.994766 -2.989159 -0.557998 79 1 0 2.697976 -4.488169 -1.179911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551242 0.0344714 0.0332920 Leave Link 202 at Sun Oct 29 06:45:48 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5519.0272554863 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2609650293 Hartrees. Nuclear repulsion after empirical dispersion term = 5518.7662904570 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:45:49 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29008 LenP2D= 84884. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 779 781 784 785 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:45:52 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:45:52 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001118 0.000363 0.000377 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97700633445 Leave Link 401 at Sun Oct 29 06:46:00 2023, MaxMem= 1073741824 cpu: 67.5 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28193961924 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28193961924 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-05 BMatP= 9.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=5.43D-03 OVMax= 1.63D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2029.28199506339 Delta-E= -0.000055444151 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28199506339 IErMin= 2 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 9.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.105D+01 Coeff: -0.529D-01 0.105D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.93D-04 DE=-5.54D-05 OVMax= 2.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28202303074 Delta-E= -0.000027967342 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28202303074 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.93D-04 DE=-2.80D-05 OVMax= 7.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -2029.28204750865 Delta-E= -0.000024477912 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28204750865 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-01 0.942D+00 Coeff: 0.584D-01 0.942D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=4.08D-04 DE=-2.45D-05 OVMax= 9.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 1.01D+00 E= -2029.28204324560 Delta-E= 0.000004263045 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28204750865 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.676D+00 0.328D+00 Coeff: -0.380D-02 0.676D+00 0.328D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=2.93D-04 DE= 4.26D-06 OVMax= 7.07D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 1.00D+00 1.01D+00 3.18D-01 E= -2029.28204874942 Delta-E= -0.000005503811 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28204874942 IErMin= 4 ErrMin= 7.89D-06 ErrMax= 7.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-02 0.438D+00 0.222D+00 0.344D+00 Coeff: -0.394D-02 0.438D+00 0.222D+00 0.344D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=4.36D-05 DE=-5.50D-06 OVMax= 9.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.01D+00 3.37D-01 4.71D-01 E= -2029.28204885109 Delta-E= -0.000000101671 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28204885109 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.238D+00 0.121D+00 0.207D+00 0.436D+00 Coeff: -0.222D-02 0.238D+00 0.121D+00 0.207D+00 0.436D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=8.27D-06 DE=-1.02D-07 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 1.01D+00 3.37D-01 4.98D-01 8.35D-01 E= -2029.28204885316 Delta-E= -0.000000002073 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28204885316 IErMin= 6 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-03 0.717D-01 0.367D-01 0.686D-01 0.265D+00 0.559D+00 Coeff: -0.696D-03 0.717D-01 0.367D-01 0.686D-01 0.265D+00 0.559D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=2.73D-06 DE=-2.07D-09 OVMax= 4.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.01D+00 3.37D-01 4.96D-01 8.62D-01 CP: 7.89D-01 E= -2029.28204885328 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28204885328 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.967D-02 0.501D-02 0.124D-01 0.105D+00 0.370D+00 Coeff-Com: 0.498D+00 Coeff: -0.107D-03 0.967D-02 0.501D-02 0.124D-01 0.105D+00 0.370D+00 Coeff: 0.498D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=9.69D-07 DE=-1.23D-10 OVMax= 1.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 1.01D+00 3.37D-01 4.97D-01 8.70D-01 CP: 8.23D-01 6.43D-01 E= -2029.28204885341 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28204885341 IErMin= 8 ErrMin= 5.45D-08 ErrMax= 5.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 4.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.249D-02-0.124D-02-0.438D-03 0.334D-01 0.162D+00 Coeff-Com: 0.298D+00 0.511D+00 Coeff: 0.162D-04-0.249D-02-0.124D-02-0.438D-03 0.334D-01 0.162D+00 Coeff: 0.298D+00 0.511D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=2.77D-07 DE=-1.28D-10 OVMax= 6.43D-07 SCF Done: E(RB3LYP) = -2029.28204885 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0225 KE= 1.984611332025D+03 PE=-1.575355506077D+04 EE= 6.220895389431D+03 Leave Link 502 at Sun Oct 29 06:49:24 2023, MaxMem= 1073741824 cpu: 1626.0 elap: 203.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29008 LenP2D= 84884. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:49:26 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:49:26 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:50:54 2023, MaxMem= 1073741824 cpu: 699.0 elap: 87.5 (Enter /opt/g16/l716.exe) Dipole =-3.30770163D-01 8.34874254D-01 1.08327804D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000217985 -0.000763834 0.000127874 2 13 -0.000548939 -0.000118054 0.000111142 3 6 -0.000535102 -0.000122129 0.000012283 4 6 0.000029293 0.000052920 -0.000028479 5 1 0.000118967 -0.000114408 -0.000047250 6 6 -0.000016478 0.000065547 0.000104001 7 1 0.000031111 0.000031117 -0.000038572 8 6 0.000205478 0.000019752 -0.000040265 9 1 -0.000007338 0.000016436 -0.000026988 10 6 -0.000114144 -0.000198006 -0.000024928 11 6 0.000047266 0.000058159 0.000049260 12 1 -0.000034318 0.000001594 -0.000013415 13 6 -0.000136430 -0.000065811 -0.000071352 14 1 -0.000025185 0.000036135 0.000033886 15 6 -0.000111965 0.000201747 0.000086260 16 1 -0.000103427 -0.000068936 -0.000008078 17 6 0.000558092 -0.000384487 -0.000353881 18 6 -0.000054196 -0.000050646 -0.000055907 19 6 -0.000060570 0.000705935 0.000282900 20 6 -0.000222376 -0.000605510 -0.000077361 21 6 -0.000026487 0.000340256 0.000069709 22 1 0.000033519 -0.000037145 -0.000023637 23 1 0.000030654 -0.000053385 0.000006215 24 1 -0.000065650 -0.000018338 -0.000045346 25 6 0.000281789 0.000107366 -0.000007554 26 1 -0.000078470 -0.000044111 0.000009417 27 1 -0.000028059 -0.000043343 0.000105217 28 1 -0.000037659 0.000073262 0.000033376 29 6 0.000034449 0.000164436 0.000116413 30 1 0.000023515 -0.000079366 -0.000080100 31 1 0.000021128 -0.000138207 -0.000122167 32 1 -0.000031826 0.000069580 -0.000069103 33 6 0.000265203 0.000046190 0.000143376 34 6 -0.000165977 -0.000002586 0.000094470 35 6 0.000037232 0.000021291 0.000068924 36 1 0.000012798 0.000030659 -0.000013968 37 6 0.000036438 -0.000070918 -0.000015577 38 1 0.000003857 -0.000013241 -0.000004678 39 6 0.000041273 -0.000071868 -0.000049707 40 1 -0.000008080 -0.000035241 0.000013657 41 6 -0.000123528 0.000167234 0.000068786 42 6 -0.000019175 0.000117933 -0.000086808 43 1 -0.000015239 0.000009801 -0.000005089 44 1 0.000015355 0.000003647 -0.000017423 45 1 0.000021347 -0.000070979 0.000038104 46 6 0.000077429 -0.000107872 -0.000024486 47 1 0.000028248 0.000013306 -0.000020943 48 1 -0.000145726 0.000232058 0.000028843 49 1 0.000014213 -0.000019307 0.000001007 50 6 0.001255436 0.000432932 -0.000107493 51 53 -0.000015348 0.000092147 0.000064081 52 53 -0.000029273 0.000135625 0.000091505 53 53 0.000034908 -0.000059138 0.000050156 54 53 0.000146726 -0.000107663 -0.000103068 55 7 0.000876331 0.000355236 -0.000522197 56 7 -0.000560574 -0.000140505 -0.000199820 57 7 -0.000609170 -0.000002932 0.000952222 58 7 -0.000594485 0.000429817 -0.000546319 59 6 -0.000126571 -0.000025916 0.000145401 60 1 -0.000226646 -0.000076137 -0.000155538 61 1 0.000016595 0.000092083 -0.000010514 62 1 -0.000002682 0.000046210 0.000043028 63 6 0.000454757 -0.000716379 -0.000177132 64 6 0.000174066 0.000182700 -0.000067903 65 6 0.000019659 -0.000030154 -0.000057007 66 6 -0.000000712 0.000074005 0.000124950 67 1 -0.000018354 -0.000036723 0.000039347 68 6 0.000082115 0.000000430 0.000029582 69 1 -0.000007212 -0.000055325 -0.000028780 70 6 -0.000074750 0.000120962 0.000022724 71 1 -0.000026523 0.000007048 -0.000025318 72 6 -0.000386180 -0.000004093 0.000131910 73 6 0.000052854 0.000020022 -0.000254457 74 1 0.000180232 -0.000013974 0.000203172 75 1 0.000002544 0.000038400 0.000082529 76 1 -0.000013451 0.000025563 0.000083734 77 1 -0.000163546 -0.000137342 0.000094832 78 1 0.000103047 0.000090811 -0.000018968 79 1 -0.000014088 -0.000026343 -0.000116715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255436 RMS 0.000213222 Leave Link 716 at Sun Oct 29 06:50:54 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.000590013 RMS 0.000134191 Search for a local minimum. Step number 25 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13419D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -2.36D-05 DEPred=-2.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.0182D+00 1.2286D-01 Trust test= 1.08D+00 RLast= 4.10D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 ITU= 0 -1 1 -1 0 Eigenvalues --- 0.00084 0.00269 0.00285 0.00315 0.00345 Eigenvalues --- 0.00711 0.00905 0.00972 0.01028 0.01259 Eigenvalues --- 0.01309 0.01434 0.01485 0.01529 0.01534 Eigenvalues --- 0.01550 0.01560 0.01607 0.01649 0.01670 Eigenvalues --- 0.01684 0.01777 0.01796 0.01811 0.01855 Eigenvalues --- 0.01872 0.01916 0.01975 0.02016 0.02018 Eigenvalues --- 0.02031 0.02053 0.02086 0.02094 0.02095 Eigenvalues --- 0.02105 0.02109 0.02123 0.02125 0.02144 Eigenvalues --- 0.02146 0.02154 0.02163 0.02211 0.02273 Eigenvalues --- 0.02303 0.02378 0.02742 0.03197 0.03698 Eigenvalues --- 0.04106 0.04357 0.05105 0.05210 0.05259 Eigenvalues --- 0.05299 0.05613 0.05753 0.05785 0.05823 Eigenvalues --- 0.05936 0.06244 0.06292 0.06765 0.07096 Eigenvalues --- 0.07125 0.07148 0.07158 0.07323 0.07332 Eigenvalues --- 0.07344 0.07399 0.07405 0.07947 0.08193 Eigenvalues --- 0.08653 0.08760 0.08891 0.09085 0.10165 Eigenvalues --- 0.11349 0.12944 0.13352 0.14158 0.14500 Eigenvalues --- 0.14702 0.15657 0.15883 0.15952 0.15953 Eigenvalues --- 0.15975 0.15980 0.15991 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16006 0.16013 0.16018 0.16023 Eigenvalues --- 0.16030 0.16039 0.16076 0.16108 0.16153 Eigenvalues --- 0.16222 0.16470 0.16944 0.17988 0.18663 Eigenvalues --- 0.19515 0.19674 0.20129 0.21845 0.22055 Eigenvalues --- 0.22093 0.22114 0.22433 0.23326 0.23393 Eigenvalues --- 0.23481 0.23710 0.24045 0.24227 0.24648 Eigenvalues --- 0.24699 0.24852 0.24909 0.24944 0.25044 Eigenvalues --- 0.25192 0.25339 0.25565 0.26408 0.27397 Eigenvalues --- 0.28687 0.28822 0.29353 0.30449 0.31994 Eigenvalues --- 0.32107 0.32659 0.32821 0.32878 0.33003 Eigenvalues --- 0.33101 0.33183 0.33282 0.33319 0.33393 Eigenvalues --- 0.33446 0.33580 0.33686 0.33718 0.33810 Eigenvalues --- 0.33835 0.33937 0.33953 0.33980 0.33988 Eigenvalues --- 0.34007 0.34019 0.34042 0.34058 0.34112 Eigenvalues --- 0.34160 0.34282 0.34501 0.34731 0.34780 Eigenvalues --- 0.34818 0.34819 0.34825 0.34876 0.34944 Eigenvalues --- 0.34967 0.34976 0.34990 0.35050 0.35079 Eigenvalues --- 0.35350 0.35846 0.37225 0.37315 0.38242 Eigenvalues --- 0.39600 0.39851 0.40285 0.40348 0.40717 Eigenvalues --- 0.40934 0.41120 0.41280 0.41511 0.41785 Eigenvalues --- 0.42501 0.42679 0.42928 0.43714 0.45111 Eigenvalues --- 0.45171 0.45225 0.45331 0.45487 0.45922 Eigenvalues --- 0.46241 0.46345 0.46366 0.49182 0.49923 Eigenvalues --- 0.50114 0.51385 0.56325 0.61503 0.72809 Eigenvalues --- 2.90829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.37830377D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.36D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1304874248D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.25D-06 Info= 0 Equed=N FErr= 2.03D-11 BErr= 3.07D-17 Old DIIS coefficients: 5.35945 -4.55515 0.91050 -1.01136 0.92855 Old DIIS coefficients: -0.33725 -0.20046 -0.05556 0.03034 -0.06907 DidBck=F Rises=F RFO-DIIS coefs: 2.89432 -2.00000 0.49171 -0.54618 0.50146 RFO-DIIS coefs: -0.18213 -0.10825 -0.03000 0.01639 -0.03730 Iteration 1 RMS(Cart)= 0.05614441 RMS(Int)= 0.00116238 Iteration 2 RMS(Cart)= 0.00175988 RMS(Int)= 0.00005567 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00005560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005560 ITry= 1 IFail=0 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74750 0.00009 0.00007 0.00085 0.00092 4.74842 R2 4.73073 -0.00005 0.00111 0.00059 0.00171 4.73243 R3 3.61646 0.00039 -0.00074 0.00106 0.00032 3.61678 R4 3.63156 -0.00026 -0.00011 -0.00113 -0.00124 3.63031 R5 4.73228 0.00003 -0.00058 0.00012 -0.00046 4.73182 R6 4.74977 -0.00008 0.00170 0.00001 0.00171 4.75149 R7 3.64904 0.00030 -0.00112 0.00001 -0.00119 3.64784 R8 3.63289 -0.00046 -0.00100 -0.00185 -0.00277 3.63012 R9 2.62283 0.00011 0.00003 0.00013 0.00016 2.62299 R10 2.70988 0.00001 0.00082 0.00041 0.00123 2.71111 R11 2.68498 -0.00031 -0.00025 -0.00085 -0.00110 2.68388 R12 2.04564 0.00016 0.00030 0.00008 0.00037 2.04602 R13 2.65348 -0.00001 0.00020 0.00013 0.00033 2.65382 R14 2.05045 0.00005 0.00003 0.00008 0.00011 2.05056 R15 2.59041 -0.00007 -0.00017 -0.00018 -0.00035 2.59007 R16 2.05124 0.00001 0.00012 0.00006 0.00018 2.05142 R17 2.67945 0.00023 0.00001 0.00026 0.00027 2.67972 R18 2.67895 0.00009 -0.00003 0.00003 -0.00001 2.67895 R19 2.73376 0.00005 -0.00011 -0.00009 -0.00020 2.73357 R20 2.05144 -0.00000 0.00013 0.00005 0.00018 2.05162 R21 2.58926 0.00003 -0.00006 0.00011 0.00004 2.58930 R22 2.05038 0.00004 0.00005 0.00007 0.00012 2.05050 R23 2.65417 -0.00008 0.00004 -0.00013 -0.00009 2.65408 R24 2.04671 0.00012 -0.00006 0.00014 0.00008 2.04679 R25 2.62477 0.00030 0.00014 0.00036 0.00051 2.62528 R26 2.71297 0.00014 0.00040 0.00004 0.00045 2.71342 R27 2.69585 -0.00016 -0.00033 -0.00089 -0.00121 2.69464 R28 2.91204 0.00003 -0.00007 0.00014 0.00007 2.91211 R29 2.59281 -0.00041 0.00091 -0.00044 0.00048 2.59330 R30 2.52836 -0.00005 -0.00046 0.00003 -0.00042 2.52794 R31 2.92628 -0.00020 -0.00018 -0.00063 -0.00080 2.92548 R32 2.91772 0.00013 0.00046 0.00077 0.00123 2.91895 R33 2.91274 0.00002 0.00030 0.00005 0.00035 2.91308 R34 2.05773 -0.00001 0.00050 0.00013 0.00063 2.05836 R35 2.05681 0.00005 0.00021 0.00019 0.00040 2.05721 R36 2.06656 0.00004 0.00005 0.00007 0.00012 2.06669 R37 2.06805 -0.00002 0.00012 0.00002 0.00014 2.06819 R38 2.06205 0.00003 0.00041 0.00013 0.00054 2.06259 R39 2.06164 0.00008 -0.00000 -0.00000 -0.00000 2.06164 R40 2.05853 -0.00010 0.00031 0.00004 0.00035 2.05888 R41 2.06359 0.00001 -0.00002 0.00013 0.00012 2.06371 R42 2.06552 0.00007 -0.00006 0.00010 0.00004 2.06556 R43 2.66913 -0.00014 0.00023 0.00014 0.00037 2.66950 R44 2.65684 -0.00021 0.00016 -0.00011 0.00004 2.65688 R45 2.69811 -0.00015 -0.00024 -0.00025 -0.00049 2.69762 R46 2.63949 0.00008 0.00006 0.00012 0.00019 2.63968 R47 2.85037 0.00002 -0.00027 -0.00008 -0.00035 2.85002 R48 2.05228 0.00002 0.00008 0.00006 0.00014 2.05242 R49 2.63359 0.00015 0.00001 0.00013 0.00014 2.63373 R50 2.05159 0.00001 0.00007 0.00005 0.00012 2.05171 R51 2.62597 0.00007 -0.00006 0.00002 -0.00004 2.62593 R52 2.05319 0.00003 0.00009 0.00007 0.00016 2.05335 R53 2.64695 0.00011 0.00009 0.00012 0.00021 2.64716 R54 2.84647 -0.00001 -0.00042 -0.00027 -0.00069 2.84578 R55 2.06368 0.00002 -0.00041 -0.00035 -0.00076 2.06292 R56 2.06454 0.00002 0.00014 0.00011 0.00026 2.06479 R57 2.06809 0.00003 0.00056 0.00033 0.00089 2.06898 R58 2.06896 0.00001 0.00019 0.00012 0.00031 2.06927 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-0.00156 0.04213 D64 -3.13881 0.00002 -0.00061 -0.00051 -0.00112 -3.13993 D65 -0.02547 -0.00002 0.00189 0.00174 0.00363 -0.02184 D66 -3.11587 -0.00009 -0.00011 0.00140 0.00130 -3.11457 D67 3.07548 -0.00000 0.00272 0.00137 0.00409 3.07958 D68 -0.01492 -0.00007 0.00073 0.00104 0.00177 -0.01315 D69 3.13439 0.00001 -0.00209 -0.00327 -0.00537 3.12903 D70 0.00750 0.00007 -0.00095 -0.00081 -0.00176 0.00574 D71 -0.06273 0.00005 0.00001 -0.00299 -0.00297 -0.06570 D72 3.09357 0.00011 0.00115 -0.00052 0.00063 3.09420 D73 1.26982 0.00005 -0.00881 -0.00326 -0.01203 1.25778 D74 -0.72638 0.00006 -0.01848 -0.00951 -0.02804 -0.75442 D75 -1.81802 0.00000 -0.01089 -0.00357 -0.01442 -1.83245 D76 2.46896 0.00001 -0.02057 -0.00983 -0.03043 2.43854 D77 -2.23845 -0.00001 -0.00849 -0.00445 -0.01294 -2.25140 D78 1.97209 -0.00004 -0.00783 -0.00432 -0.01215 1.95995 D79 -0.17020 -0.00004 -0.00682 -0.00352 -0.01035 -0.18055 D80 0.81527 -0.00004 -0.00795 -0.00793 -0.01588 0.79940 D81 -1.25736 -0.00007 -0.00729 -0.00780 -0.01509 -1.27245 D82 2.88353 -0.00007 -0.00628 -0.00700 -0.01329 2.87025 D83 3.09838 -0.00002 0.00236 -0.00164 0.00072 3.09910 D84 -0.88876 0.00020 0.00462 0.00317 0.00779 -0.88097 D85 0.03097 0.00002 0.00194 0.00131 0.00326 0.03423 D86 2.32701 0.00024 0.00421 0.00612 0.01033 2.33735 D87 -3.09574 -0.00002 -0.00242 0.00166 -0.00078 -3.09652 D88 0.03907 0.00001 0.00126 0.00608 0.00735 0.04642 D89 -0.03084 -0.00002 -0.00193 -0.00133 -0.00326 -0.03410 D90 3.10397 0.00001 0.00175 0.00309 0.00487 3.10884 D91 0.95531 0.00009 -0.00079 -0.00310 -0.00390 0.95142 D92 -1.18958 0.00009 -0.00064 -0.00300 -0.00364 -1.19321 D93 3.01993 0.00007 -0.00040 -0.00316 -0.00356 3.01637 D94 3.07840 -0.00007 -0.00115 -0.00296 -0.00411 3.07429 D95 0.93351 -0.00006 -0.00100 -0.00285 -0.00386 0.92966 D96 -1.14017 -0.00009 -0.00076 -0.00301 -0.00377 -1.14394 D97 -1.14832 -0.00005 -0.00053 -0.00255 -0.00308 -1.15140 D98 2.98997 -0.00004 -0.00038 -0.00245 -0.00282 2.98715 D99 0.91629 -0.00007 -0.00014 -0.00260 -0.00274 0.91355 D100 3.12601 -0.00001 0.00259 -0.00203 0.00056 3.12657 D101 1.06492 -0.00003 0.00291 -0.00175 0.00116 1.06608 D102 -1.08567 -0.00001 0.00286 -0.00198 0.00088 -1.08478 D103 1.03146 -0.00007 0.00281 -0.00285 -0.00004 1.03142 D104 -1.02963 -0.00009 0.00312 -0.00256 0.00055 -1.02907 D105 3.10297 -0.00008 0.00308 -0.00280 0.00028 3.10325 D106 -1.00215 0.00004 0.00093 -0.00373 -0.00280 -1.00495 D107 -3.06324 0.00002 0.00124 -0.00344 -0.00220 -3.06544 D108 1.06936 0.00004 0.00120 -0.00368 -0.00248 1.06688 D109 1.21471 -0.00010 0.00081 -0.00478 -0.00397 1.21074 D110 -0.91694 -0.00017 0.00115 -0.00509 -0.00394 -0.92088 D111 -2.98115 -0.00011 0.00053 -0.00504 -0.00451 -2.98565 D112 -2.98136 0.00002 0.00147 -0.00379 -0.00232 -2.98368 D113 1.17018 -0.00004 0.00181 -0.00409 -0.00229 1.16789 D114 -0.89403 0.00001 0.00119 -0.00405 -0.00286 -0.89689 D115 -0.95149 0.00005 0.00180 -0.00387 -0.00208 -0.95357 D116 -3.08314 -0.00001 0.00214 -0.00418 -0.00205 -3.08519 D117 1.13584 0.00004 0.00152 -0.00414 -0.00262 1.13322 D118 0.07869 -0.00003 -0.00092 -0.00020 -0.00112 0.07757 D119 -3.01006 -0.00004 0.00162 0.00126 0.00288 -3.00718 D120 3.11899 -0.00004 0.00046 0.00112 0.00158 3.12058 D121 0.03025 -0.00006 0.00300 0.00258 0.00558 0.03583 D122 -0.07083 0.00004 0.00126 0.00059 0.00185 -0.06898 D123 3.07651 0.00006 0.00240 0.00106 0.00346 3.07997 D124 -3.10771 0.00002 -0.00015 -0.00088 -0.00102 -3.10873 D125 0.03963 0.00005 0.00099 -0.00041 0.00058 0.04022 D126 -1.56030 0.00006 0.00047 0.00078 0.00125 -1.55905 D127 1.59154 0.00001 -0.00512 -0.00591 -0.01104 1.58051 D128 1.48029 0.00007 0.00182 0.00216 0.00398 1.48427 D129 -1.65105 0.00003 -0.00377 -0.00454 -0.00831 -1.65936 D130 3.12735 -0.00001 0.00010 -0.00051 -0.00041 3.12694 D131 -0.03395 0.00000 0.00019 -0.00030 -0.00011 -0.03406 D132 -0.06611 0.00000 -0.00237 -0.00190 -0.00426 -0.07037 D133 3.05577 0.00001 -0.00228 -0.00169 -0.00397 3.05181 D134 -0.92454 0.00003 0.02137 0.01860 0.03997 -0.88456 D135 -3.03343 0.00001 0.02050 0.01760 0.03810 -2.99534 D136 1.16207 0.00004 0.02101 0.01846 0.03947 1.20153 D137 2.27066 0.00002 0.02393 0.02007 0.04400 2.31466 D138 0.16176 0.00000 0.02306 0.01906 0.04212 0.20388 D139 -1.92592 0.00004 0.02357 0.01992 0.04349 -1.88243 D140 -3.13989 -0.00000 0.00000 0.00004 0.00005 -3.13984 D141 -0.01693 0.00002 0.00018 0.00038 0.00055 -0.01638 D142 -0.01822 0.00001 0.00009 0.00025 0.00035 -0.01788 D143 3.10473 0.00003 0.00027 0.00059 0.00085 3.10558 D144 -3.11528 -0.00002 -0.00045 -0.00017 -0.00062 -3.11590 D145 0.02508 -0.00001 0.00018 0.00005 0.00023 0.02531 D146 0.00766 0.00000 -0.00028 0.00016 -0.00012 0.00755 D147 -3.13517 0.00001 0.00035 0.00039 0.00073 -3.13443 D148 0.01826 -0.00002 -0.00087 -0.00053 -0.00140 0.01686 D149 -3.12887 -0.00005 -0.00197 -0.00098 -0.00295 -3.13182 D150 -3.12454 -0.00001 -0.00025 -0.00031 -0.00056 -3.12511 D151 0.01151 -0.00004 -0.00135 -0.00076 -0.00211 0.00940 D152 2.11527 -0.00002 -0.00766 -0.00160 -0.00926 2.10601 D153 0.00540 0.00003 -0.00728 -0.00134 -0.00861 -0.00321 D154 -2.09080 -0.00002 -0.00783 -0.00158 -0.00941 -2.10021 D155 -1.02052 0.00000 -0.00652 -0.00112 -0.00764 -1.02816 D156 -3.13039 0.00005 -0.00613 -0.00086 -0.00699 -3.13738 D157 1.05659 0.00001 -0.00668 -0.00111 -0.00779 1.04880 D158 0.06904 0.00004 0.00750 0.00307 0.01052 0.07956 D159 2.43798 -0.00019 0.01703 0.00748 0.02448 2.46247 D160 -3.13812 0.00019 0.00375 0.00376 0.00743 -3.13069 D161 -0.76917 -0.00003 0.01329 0.00816 0.02139 -0.74778 D162 -0.06932 -0.00005 -0.00754 -0.00312 -0.01060 -0.07992 D163 -3.05839 -0.00005 0.00630 0.00504 0.01097 -3.04742 D164 3.13777 -0.00024 -0.00376 -0.00381 -0.00745 3.13032 D165 0.14871 -0.00024 0.01008 0.00436 0.01412 0.16283 D166 2.38929 -0.00007 -0.01207 -0.00122 -0.01327 2.37602 D167 0.23480 -0.00001 -0.01260 -0.00166 -0.01424 0.22056 D168 -1.84155 -0.00011 -0.01301 -0.00195 -0.01494 -1.85649 D169 -0.82626 0.00012 -0.01637 -0.00050 -0.01688 -0.84314 D170 -2.98075 0.00019 -0.01690 -0.00093 -0.01785 -2.99860 D171 1.22608 0.00008 -0.01731 -0.00122 -0.01855 1.20753 D172 1.53432 -0.00047 -0.01915 -0.01312 -0.03232 1.50200 D173 -1.54778 -0.00050 -0.01566 -0.01132 -0.02702 -1.57480 D174 -1.87162 -0.00044 -0.04324 -0.02739 -0.07060 -1.94222 D175 1.32946 -0.00047 -0.03975 -0.02559 -0.06529 1.26417 D176 0.05764 -0.00001 -0.00458 -0.00201 -0.00660 0.05104 D177 -3.10592 0.00005 -0.00159 -0.00134 -0.00293 -3.10885 D178 3.13790 0.00001 -0.00812 -0.00386 -0.01199 3.12591 D179 -0.02566 0.00007 -0.00513 -0.00319 -0.00832 -0.03398 D180 3.11565 -0.00003 0.00186 0.00159 0.00343 3.11908 D181 -0.00857 -0.00018 0.00499 0.00406 0.00906 0.00049 D182 0.03379 -0.00007 0.00537 0.00335 0.00871 0.04250 D183 -3.09044 -0.00021 0.00850 0.00581 0.01434 -3.07610 D184 1.61353 0.00020 0.05083 0.04770 0.09853 1.71206 D185 -0.47847 0.00015 0.04947 0.04603 0.09549 -0.38298 D186 -2.59462 0.00013 0.04983 0.04650 0.09633 -2.49828 D187 -1.50590 0.00015 0.04778 0.04699 0.09478 -1.41112 D188 2.68529 0.00009 0.04641 0.04532 0.09174 2.77703 D189 0.56914 0.00007 0.04678 0.04580 0.09258 0.66172 D190 3.14094 -0.00002 0.00061 0.00102 0.00164 -3.14061 D191 0.00114 -0.00001 0.00114 0.00085 0.00200 0.00313 D192 -0.02191 0.00003 0.00356 0.00173 0.00529 -0.01662 D193 3.12148 0.00005 0.00410 0.00156 0.00565 3.12712 D194 3.14099 -0.00002 0.00031 -0.00010 0.00022 3.14120 D195 0.01467 -0.00003 0.00253 0.00131 0.00383 0.01850 D196 0.00122 -0.00001 0.00085 -0.00027 0.00058 0.00179 D197 -3.12510 -0.00002 0.00307 0.00114 0.00420 -3.12091 D198 3.11899 0.00005 -0.00380 -0.00261 -0.00640 3.11260 D199 -0.00618 0.00002 -0.00228 -0.00116 -0.00343 -0.00961 D200 -0.00735 0.00004 -0.00159 -0.00120 -0.00279 -0.01013 D201 -3.13252 0.00001 -0.00007 0.00025 0.00018 -3.13234 D202 -0.01759 0.00003 -0.00161 -0.00114 -0.00275 -0.02035 D203 3.10705 0.00016 -0.00469 -0.00353 -0.00820 3.09884 D204 3.14023 0.00000 -0.00011 0.00030 0.00018 3.14041 D205 -0.01832 0.00014 -0.00319 -0.00210 -0.00527 -0.02359 D206 -1.27537 0.00010 -0.02819 -0.01200 -0.04019 -1.31556 D207 2.92531 0.00018 -0.02759 -0.01137 -0.03895 2.88636 D208 0.82955 0.00003 -0.02683 -0.01134 -0.03817 0.79138 D209 1.88377 -0.00005 -0.02502 -0.00952 -0.03454 1.84923 D210 -0.19873 0.00003 -0.02442 -0.00889 -0.03330 -0.23203 D211 -2.29449 -0.00011 -0.02366 -0.00886 -0.03252 -2.32701 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.441701 0.001800 NO RMS Displacement 0.056382 0.001200 NO Predicted change in Energy=-6.941273D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:50:54 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.44D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.133152 -0.095592 -1.134307 2 13 0 2.380008 -0.089670 0.967513 3 6 0 -1.228026 2.400184 0.179481 4 6 0 -2.369110 3.172033 0.349155 5 1 0 -3.313090 2.664072 0.501249 6 6 0 -2.349266 4.574766 0.284997 7 1 0 -3.265439 5.133997 0.444212 8 6 0 -1.173432 5.212905 -0.012915 9 1 0 -1.127563 6.295168 -0.084020 10 6 0 0.007076 4.470893 -0.271118 11 6 0 1.177800 5.179462 -0.641297 12 1 0 1.126896 6.262197 -0.702779 13 6 0 2.342517 4.511473 -0.914559 14 1 0 3.245215 5.047566 -1.188667 15 6 0 2.370363 3.111326 -0.807922 16 1 0 3.307545 2.591181 -0.963726 17 6 0 1.252017 2.362571 -0.463470 18 6 0 0.012553 3.027565 -0.174909 19 6 0 -2.232737 0.413822 1.166659 20 6 0 -2.232427 0.734315 2.673988 21 6 0 -2.163349 -0.584640 3.481572 22 1 0 -1.313081 -1.196038 3.182109 23 1 0 -3.075451 -1.171514 3.387991 24 1 0 -2.034574 -0.326552 4.536495 25 6 0 -3.519867 1.468758 3.108737 26 1 0 -3.460514 1.650617 4.186329 27 1 0 -4.407930 0.861304 2.925258 28 1 0 -3.633794 2.435158 2.615473 29 6 0 -1.001193 1.581624 3.051437 30 1 0 -1.047533 2.593448 2.650070 31 1 0 -0.077054 1.113893 2.705306 32 1 0 -0.948800 1.653100 4.140883 33 6 0 -3.952413 -1.413831 1.054254 34 6 0 -5.296312 -0.978574 1.048265 35 6 0 -6.279621 -1.852007 1.518831 36 1 0 -7.313966 -1.520971 1.530893 37 6 0 -5.953589 -3.137790 1.946491 38 1 0 -6.730179 -3.804902 2.307950 39 6 0 -4.633793 -3.568612 1.887574 40 1 0 -4.376131 -4.577882 2.196862 41 6 0 -3.612468 -2.724400 1.433168 42 6 0 -5.692873 0.362747 0.484205 43 1 0 -5.093853 1.184769 0.880624 44 1 0 -6.741745 0.575853 0.704025 45 1 0 -5.567453 0.380891 -0.603295 46 6 0 -2.200944 -3.246243 1.377598 47 1 0 -1.864922 -3.570034 2.368203 48 1 0 -1.493343 -2.505628 1.014497 49 1 0 -2.139088 -4.112301 0.710944 50 6 0 2.189410 0.326420 -1.318644 51 53 0 -3.429716 1.255210 -2.810074 52 53 0 -0.866762 -2.003584 -2.147877 53 53 0 1.361704 -1.945429 2.305082 54 53 0 3.929113 1.373762 2.301957 55 7 0 -1.386459 0.990731 0.253295 56 7 0 -2.964536 -0.517794 0.545304 57 7 0 1.449296 0.953903 -0.363278 58 7 0 2.960920 -0.619853 -0.785086 59 6 0 2.080546 0.599079 -2.784878 60 1 0 3.061200 0.670643 -3.256499 61 1 0 1.506271 1.504427 -2.973483 62 1 0 1.560326 -0.255533 -3.231225 63 6 0 3.932104 -1.379232 -1.508329 64 6 0 3.740358 -2.752408 -1.744774 65 6 0 2.496484 -3.484595 -1.318424 66 6 0 4.743014 -3.455904 -2.424255 67 1 0 4.599254 -4.516564 -2.610167 68 6 0 5.903883 -2.825124 -2.855471 69 1 0 6.669741 -3.387970 -3.380332 70 6 0 6.090064 -1.470693 -2.590681 71 1 0 7.006480 -0.976875 -2.900670 72 6 0 5.122277 -0.730148 -1.907043 73 6 0 5.385198 0.721266 -1.590649 74 1 0 4.806237 1.399200 -2.229048 75 1 0 6.439643 0.959009 -1.747835 76 1 0 5.137835 0.960334 -0.552972 77 1 0 1.797754 -3.581446 -2.155643 78 1 0 1.966963 -2.977835 -0.514209 79 1 0 2.745038 -4.495171 -0.982245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0550889 0.0344776 0.0333516 Leave Link 202 at Sun Oct 29 06:50:55 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5520.4603638079 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2611303793 Hartrees. Nuclear repulsion after empirical dispersion term = 5520.1992334286 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:50:55 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29019 LenP2D= 84912. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 774 779 779 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:50:58 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:50:58 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002056 -0.000290 0.001599 Ang= -0.30 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97646334688 Leave Link 401 at Sun Oct 29 06:51:07 2023, MaxMem= 1073741824 cpu: 66.4 elap: 8.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27160720259 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27160720259 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-03 BMatP= 5.12D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.541 Goal= None Shift= 0.000 GapD= 0.541 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.07D-04 MaxDP=1.42D-02 OVMax= 2.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.06D-04 CP: 1.00D+00 E= -2029.28194755027 Delta-E= -0.010340347677 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28194755027 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-05 BMatP= 5.12D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.796D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.793D-01 0.108D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=1.98D-03 DE=-1.03D-02 OVMax= 3.55D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.06D+00 E= -2029.28206699351 Delta-E= -0.000119443245 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28206699351 IErMin= 3 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 5.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.475D-01 0.603D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.474D-01 0.602D+00 0.445D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.36D-03 DE=-1.19D-04 OVMax= 2.15D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.66D-06 CP: 1.00D+00 1.07D+00 7.34D-01 E= -2029.28209555952 Delta-E= -0.000028566004 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28209555952 IErMin= 4 ErrMin= 8.53D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-06 BMatP= 3.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-02 0.933D-01 0.308D+00 0.607D+00 Coeff: -0.894D-02 0.933D-01 0.308D+00 0.607D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=4.56D-04 DE=-2.86D-05 OVMax= 9.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28206795730 Delta-E= 0.000027602218 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28206795730 IErMin= 1 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=4.56D-04 DE= 2.76D-05 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2029.28208901991 Delta-E= -0.000021062610 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28208901991 IErMin= 2 ErrMin= 6.30D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00 0.784D+00 Coeff: 0.216D+00 0.784D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.43D-06 MaxDP=7.40D-04 DE=-2.11D-05 OVMax= 1.91D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.41D-06 CP: 1.00D+00 1.00D+00 E= -2029.28207730266 Delta-E= 0.000011717244 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28208901991 IErMin= 2 ErrMin= 6.30D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 5.92D-06 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: 0.429D-02 0.630D+00 0.366D+00 Coeff-En: 0.000D+00 0.684D+00 0.316D+00 Coeff: 0.206D-02 0.658D+00 0.340D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=4.91D-04 DE= 1.17D-05 OVMax= 1.17D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.01D+00 4.32D-01 E= -2029.28209487318 Delta-E= -0.000017570515 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28209487318 IErMin= 4 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 5.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.401D+00 0.203D+00 0.399D+00 Coeff: -0.362D-02 0.401D+00 0.203D+00 0.399D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=7.24D-05 DE=-1.76D-05 OVMax= 1.23D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.01D+00 3.77D-01 4.52D-01 E= -2029.28209526018 Delta-E= -0.000000387002 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28209526018 IErMin= 5 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.241D+00 0.121D+00 0.254D+00 0.387D+00 Coeff: -0.240D-02 0.241D+00 0.121D+00 0.254D+00 0.387D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.24D-05 DE=-3.87D-07 OVMax= 2.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.01D+00 3.77D-01 4.65D-01 6.91D-01 E= -2029.28209526788 Delta-E= -0.000000007702 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28209526788 IErMin= 6 ErrMin= 5.88D-07 ErrMax= 5.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-10 BMatP= 7.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.107D+00 0.537D-01 0.115D+00 0.242D+00 0.483D+00 Coeff: -0.111D-02 0.107D+00 0.537D-01 0.115D+00 0.242D+00 0.483D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=3.09D-06 DE=-7.70D-09 OVMax= 5.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.01D+00 3.77D-01 4.60D-01 7.14D-01 CP: 8.22D-01 E= -2029.28209526844 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28209526844 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 5.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.202D-01 0.101D-01 0.227D-01 0.731D-01 0.267D+00 Coeff-Com: 0.607D+00 Coeff: -0.224D-03 0.202D-01 0.101D-01 0.227D-01 0.731D-01 0.267D+00 Coeff: 0.607D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=9.78D-07 DE=-5.60D-10 OVMax= 1.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.82D-09 CP: 1.00D+00 1.01D+00 3.77D-01 4.61D-01 7.20D-01 CP: 8.55D-01 8.19D-01 E= -2029.28209526840 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28209526844 IErMin= 8 ErrMin= 8.85D-08 ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.260D-02-0.133D-02-0.231D-02 0.101D-01 0.904D-01 Coeff-Com: 0.358D+00 0.548D+00 Coeff: 0.183D-04-0.260D-02-0.133D-02-0.231D-02 0.101D-01 0.904D-01 Coeff: 0.358D+00 0.548D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=4.81D-07 DE= 4.37D-11 OVMax= 8.04D-07 SCF Done: E(RB3LYP) = -2029.28209527 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0225 KE= 1.984599283236D+03 PE=-1.575640625484D+04 EE= 6.222325642909D+03 Leave Link 502 at Sun Oct 29 06:54:47 2023, MaxMem= 1073741824 cpu: 1756.9 elap: 220.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29019 LenP2D= 84912. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 06:54:49 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 06:54:49 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 06:56:16 2023, MaxMem= 1073741824 cpu: 696.0 elap: 87.2 (Enter /opt/g16/l716.exe) Dipole =-4.03647989D-01 8.27663673D-01 6.65853389D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000199043 -0.000726517 0.000218583 2 13 -0.000617474 -0.000089517 -0.000196997 3 6 -0.000639482 0.000030944 -0.000130868 4 6 -0.000083028 0.000047211 0.000101284 5 1 -0.000044600 -0.000045444 -0.000180622 6 6 0.000183886 -0.000032959 0.000059913 7 1 0.000006221 0.000010820 -0.000003071 8 6 0.000055908 0.000112336 -0.000027557 9 1 0.000005868 -0.000047574 -0.000017393 10 6 -0.000056083 -0.000086363 -0.000029221 11 6 0.000037854 0.000063171 0.000055467 12 1 -0.000008947 -0.000061810 -0.000001838 13 6 -0.000244210 0.000014435 -0.000082160 14 1 0.000006237 0.000008119 0.000014579 15 6 0.000036839 0.000056261 0.000082496 16 1 0.000007241 -0.000026270 0.000037439 17 6 0.000147610 0.000128934 -0.000206546 18 6 0.000064622 -0.000269370 -0.000000352 19 6 -0.000435721 0.000701225 0.000232196 20 6 -0.000120150 -0.000128350 0.000134709 21 6 -0.000245478 0.000074454 -0.000093089 22 1 0.000187905 0.000176130 -0.000039175 23 1 -0.000074928 0.000087108 -0.000038458 24 1 -0.000088644 0.000004076 -0.000013167 25 6 0.000299661 -0.000049099 0.000032941 26 1 -0.000089846 -0.000093568 0.000043600 27 1 -0.000115478 0.000125410 0.000045022 28 1 -0.000103099 -0.000003028 0.000057285 29 6 0.000023375 0.000134157 0.000006186 30 1 0.000007723 -0.000201773 -0.000177885 31 1 0.000071280 -0.000105731 -0.000134789 32 1 0.000040953 0.000022118 -0.000096733 33 6 0.000448642 0.000107845 -0.000056584 34 6 -0.000235647 -0.000283037 0.000126489 35 6 -0.000009960 -0.000024622 -0.000001391 36 1 -0.000032231 0.000024907 0.000004794 37 6 0.000113178 -0.000030609 -0.000007052 38 1 -0.000018350 0.000021079 0.000006577 39 6 -0.000061822 -0.000029211 -0.000015189 40 1 -0.000008754 0.000025783 0.000028668 41 6 0.000155908 0.000122833 0.000113684 42 6 0.000005781 0.000204079 0.000111062 43 1 -0.000047522 0.000041734 0.000013522 44 1 -0.000028110 -0.000049744 0.000008902 45 1 -0.000002198 0.000019616 -0.000111909 46 6 -0.000171437 -0.000142120 -0.000038784 47 1 0.000023211 0.000014471 0.000062719 48 1 -0.000064288 0.000117797 0.000008695 49 1 0.000029005 0.000055903 -0.000054472 50 6 0.001403916 0.000208990 -0.000699820 51 53 0.000037052 -0.000013166 -0.000027014 52 53 -0.000158892 0.000008879 -0.000020994 53 53 -0.000083814 -0.000087255 0.000219369 54 53 0.000134446 -0.000092547 -0.000035080 55 7 0.000981932 -0.000094551 -0.000488927 56 7 -0.000336920 -0.000131152 0.000317252 57 7 -0.000350205 -0.000588651 0.001217120 58 7 -0.000333310 0.000646658 0.000384609 59 6 0.000055198 -0.000309351 0.000274317 60 1 0.000251348 -0.000075178 -0.000147259 61 1 -0.000003498 0.000020957 -0.000069487 62 1 -0.000059412 0.000337248 -0.000075788 63 6 0.000396227 -0.000777947 -0.000596066 64 6 0.000090035 0.000541250 0.000100951 65 6 0.000310604 0.000018462 -0.000180818 66 6 -0.000142237 0.000162123 0.000177945 67 1 0.000022611 0.000007206 0.000031646 68 6 0.000076725 -0.000223218 -0.000000072 69 1 0.000046879 -0.000041065 -0.000028656 70 6 0.000068894 0.000377496 -0.000109245 71 1 0.000028620 -0.000009942 -0.000006301 72 6 -0.000587756 -0.000275029 0.000191570 73 6 -0.000122343 0.000305498 -0.000255789 74 1 -0.000113580 0.000082106 -0.000104890 75 1 0.000013017 -0.000055259 -0.000022606 76 1 -0.000202628 -0.000034656 0.000136537 77 1 -0.000044468 -0.000094712 0.000091034 78 1 0.000084576 0.000113650 0.000015412 79 1 0.000026521 0.000046915 -0.000140463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403916 RMS 0.000237988 Leave Link 716 at Sun Oct 29 06:56:16 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.001643516 RMS 0.000238577 Search for a local minimum. Step number 26 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23858D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -4.64D-05 DEPred=-6.94D-05 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.0182D+00 9.5392D-01 Trust test= 6.69D-01 RLast= 3.18D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 ITU= 0 0 -1 1 -1 0 Eigenvalues --- 0.00122 0.00247 0.00276 0.00314 0.00346 Eigenvalues --- 0.00680 0.00905 0.00975 0.01027 0.01304 Eigenvalues --- 0.01340 0.01440 0.01484 0.01528 0.01537 Eigenvalues --- 0.01554 0.01567 0.01605 0.01648 0.01670 Eigenvalues --- 0.01692 0.01776 0.01797 0.01806 0.01854 Eigenvalues --- 0.01891 0.01922 0.01983 0.02015 0.02021 Eigenvalues --- 0.02030 0.02053 0.02086 0.02094 0.02095 Eigenvalues --- 0.02105 0.02109 0.02123 0.02125 0.02145 Eigenvalues --- 0.02145 0.02154 0.02164 0.02212 0.02273 Eigenvalues --- 0.02303 0.02384 0.02768 0.03382 0.03654 Eigenvalues --- 0.04136 0.04359 0.05095 0.05209 0.05260 Eigenvalues --- 0.05298 0.05609 0.05751 0.05787 0.05821 Eigenvalues --- 0.05933 0.06254 0.06318 0.06746 0.07091 Eigenvalues --- 0.07125 0.07152 0.07157 0.07325 0.07337 Eigenvalues --- 0.07350 0.07399 0.07414 0.07951 0.08213 Eigenvalues --- 0.08651 0.08748 0.08880 0.09085 0.10132 Eigenvalues --- 0.11256 0.12664 0.13272 0.14121 0.14472 Eigenvalues --- 0.14709 0.15659 0.15824 0.15950 0.15955 Eigenvalues --- 0.15976 0.15980 0.15990 0.15993 0.15994 Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16006 0.16015 0.16017 0.16024 Eigenvalues --- 0.16033 0.16037 0.16073 0.16131 0.16169 Eigenvalues --- 0.16215 0.16402 0.16734 0.17997 0.18646 Eigenvalues --- 0.19564 0.19679 0.20143 0.21902 0.22054 Eigenvalues --- 0.22093 0.22139 0.22409 0.23329 0.23405 Eigenvalues --- 0.23473 0.23753 0.24023 0.24190 0.24637 Eigenvalues --- 0.24672 0.24887 0.24908 0.24965 0.25044 Eigenvalues --- 0.25171 0.25372 0.25567 0.26642 0.27559 Eigenvalues --- 0.28686 0.28830 0.29370 0.30383 0.32034 Eigenvalues --- 0.32108 0.32662 0.32865 0.32923 0.33004 Eigenvalues --- 0.33113 0.33192 0.33292 0.33335 0.33409 Eigenvalues --- 0.33470 0.33580 0.33686 0.33714 0.33817 Eigenvalues --- 0.33841 0.33936 0.33952 0.33979 0.33987 Eigenvalues --- 0.34008 0.34030 0.34045 0.34059 0.34152 Eigenvalues --- 0.34168 0.34282 0.34518 0.34733 0.34813 Eigenvalues --- 0.34818 0.34819 0.34829 0.34919 0.34944 Eigenvalues --- 0.34967 0.34975 0.34990 0.35051 0.35080 Eigenvalues --- 0.35346 0.35842 0.37226 0.37320 0.38324 Eigenvalues --- 0.39610 0.39855 0.40286 0.40347 0.40712 Eigenvalues --- 0.40988 0.41117 0.41310 0.41475 0.41689 Eigenvalues --- 0.42509 0.42765 0.42925 0.43691 0.45146 Eigenvalues --- 0.45167 0.45260 0.45332 0.45528 0.45916 Eigenvalues --- 0.46241 0.46354 0.46385 0.49853 0.49934 Eigenvalues --- 0.50550 0.51641 0.56237 0.61933 0.79924 Eigenvalues --- 2.89612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.04194960D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.64D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5078185777D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.01D-06 Info= 0 Equed=N FErr= 1.62D-11 BErr= 8.71D-17 Old DIIS coefficients: 0.78121 3.29148 -4.12676 1.14654 0.02520 Old DIIS coefficients: 0.20017 -0.29489 -0.02888 0.02578 -0.01986 DidBck=T Rises=F RFO-DIIS coefs: 0.45714 1.92605 -2.00000 0.67092 0.01475 RFO-DIIS coefs: 0.11713 -0.17256 -0.01690 0.01508 -0.01162 Iteration 1 RMS(Cart)= 0.02167432 RMS(Int)= 0.00008571 Iteration 2 RMS(Cart)= 0.00021828 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000551 ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74842 -0.00001 -0.00014 0.00052 0.00038 4.74880 R2 4.73243 0.00007 -0.00069 0.00073 0.00004 4.73247 R3 3.61678 0.00045 0.00075 0.00221 0.00295 3.61973 R4 3.63031 -0.00045 0.00015 -0.00132 -0.00117 3.62914 R5 4.73182 -0.00008 0.00077 0.00016 0.00093 4.73275 R6 4.75149 -0.00011 -0.00139 -0.00004 -0.00143 4.75006 R7 3.64784 0.00025 0.00100 0.00064 0.00163 3.64947 R8 3.63012 -0.00050 0.00050 -0.00211 -0.00160 3.62853 R9 2.62299 -0.00005 0.00004 0.00012 0.00016 2.62315 R10 2.71111 -0.00052 -0.00039 0.00057 0.00018 2.71129 R11 2.68388 0.00004 0.00024 -0.00074 -0.00050 2.68338 R12 2.04602 -0.00001 -0.00011 0.00006 -0.00005 2.04596 R13 2.65382 0.00005 -0.00017 0.00009 -0.00008 2.65373 R14 2.05056 0.00001 -0.00002 0.00005 0.00003 2.05059 R15 2.59007 0.00016 0.00006 -0.00018 -0.00012 2.58995 R16 2.05142 -0.00005 -0.00006 0.00005 -0.00001 2.05141 R17 2.67972 0.00018 -0.00006 0.00019 0.00012 2.67984 R18 2.67895 0.00014 -0.00003 0.00002 -0.00001 2.67893 R19 2.73357 -0.00014 0.00010 -0.00007 0.00003 2.73359 R20 2.05162 -0.00006 -0.00007 0.00003 -0.00004 2.05158 R21 2.58930 0.00021 -0.00004 0.00012 0.00008 2.58938 R22 2.05050 0.00000 -0.00002 0.00005 0.00003 2.05053 R23 2.65408 0.00007 -0.00006 -0.00016 -0.00022 2.65386 R24 2.04679 0.00001 0.00004 0.00026 0.00030 2.04709 R25 2.62528 0.00005 0.00004 0.00034 0.00037 2.62565 R26 2.71342 -0.00062 -0.00004 -0.00006 -0.00010 2.71332 R27 2.69464 -0.00018 0.00038 -0.00108 -0.00070 2.69393 R28 2.91211 0.00026 0.00015 0.00026 0.00041 2.91253 R29 2.59330 -0.00069 -0.00019 -0.00026 -0.00045 2.59285 R30 2.52794 0.00037 0.00015 -0.00023 -0.00008 2.52787 R31 2.92548 -0.00020 0.00007 -0.00062 -0.00056 2.92492 R32 2.91895 -0.00005 -0.00030 0.00092 0.00061 2.91956 R33 2.91308 -0.00006 -0.00020 0.00004 -0.00017 2.91291 R34 2.05836 -0.00026 -0.00019 0.00026 0.00006 2.05843 R35 2.05721 -0.00012 -0.00012 0.00018 0.00006 2.05727 R36 2.06669 0.00002 -0.00001 0.00006 0.00005 2.06673 R37 2.06819 -0.00006 -0.00007 -0.00001 -0.00008 2.06811 R38 2.06259 -0.00015 -0.00018 0.00012 -0.00006 2.06253 R39 2.06164 0.00002 0.00000 -0.00004 -0.00004 2.06160 R40 2.05888 -0.00025 -0.00021 -0.00013 -0.00034 2.05854 R41 2.06371 -0.00005 -0.00008 -0.00003 -0.00011 2.06360 R42 2.06556 0.00010 0.00003 0.00012 0.00015 2.06571 R43 2.66950 -0.00036 -0.00013 -0.00031 -0.00044 2.66906 R44 2.65688 -0.00021 -0.00003 0.00009 0.00007 2.65695 R45 2.69762 -0.00010 0.00014 -0.00027 -0.00014 2.69749 R46 2.63968 0.00001 -0.00005 0.00007 0.00002 2.63970 R47 2.85002 0.00017 0.00013 0.00004 0.00018 2.85020 R48 2.05242 -0.00002 -0.00004 0.00005 0.00000 2.05242 R49 2.63373 0.00005 -0.00002 0.00007 0.00005 2.63378 R50 2.05171 -0.00003 -0.00004 0.00003 -0.00001 2.05170 R51 2.62593 0.00010 0.00004 0.00001 0.00005 2.62598 R52 2.05335 -0.00003 -0.00005 0.00006 0.00001 2.05336 R53 2.64716 -0.00001 -0.00003 0.00014 0.00011 2.64727 R54 2.84578 0.00016 0.00027 -0.00020 0.00007 2.84586 R55 2.06292 0.00005 0.00039 -0.00027 0.00012 2.06304 R56 2.06479 -0.00004 -0.00010 0.00008 -0.00001 2.06478 R57 2.06898 -0.00011 -0.00039 0.00038 -0.00001 2.06897 R58 2.06927 -0.00006 -0.00012 0.00007 -0.00005 2.06922 R59 2.05368 0.00013 -0.00006 0.00008 0.00003 2.05371 R60 2.06863 -0.00008 -0.00009 0.00003 -0.00006 2.06857 R61 2.57324 -0.00130 0.00085 -0.00133 -0.00049 2.57275 R62 2.51791 0.00011 -0.00135 0.00110 -0.00024 2.51767 R63 2.82578 -0.00002 -0.00021 0.00012 -0.00009 2.82569 R64 2.70101 -0.00035 0.00023 -0.00072 -0.00049 2.70052 R65 2.06078 -0.00029 0.00026 -0.00017 0.00009 2.06087 R66 2.05713 -0.00000 -0.00009 0.00017 0.00008 2.05721 R67 2.07028 -0.00032 -0.00021 0.00009 -0.00013 2.07015 R68 2.65793 -0.00070 -0.00055 -0.00008 -0.00064 2.65729 R69 2.67034 0.00083 -0.00056 0.00055 -0.00001 2.67032 R70 2.84408 0.00032 -0.00043 0.00041 -0.00003 2.84405 R71 2.64691 -0.00001 -0.00016 0.00021 0.00006 2.64697 R72 2.06883 0.00006 -0.00016 0.00020 0.00005 2.06888 R73 2.05621 0.00009 0.00071 -0.00041 0.00030 2.05651 R74 2.06669 -0.00000 -0.00036 0.00038 0.00001 2.06670 R75 2.05297 0.00000 -0.00011 0.00014 0.00002 2.05299 R76 2.62628 -0.00013 0.00018 -0.00012 0.00006 2.62634 R77 2.05174 -0.00003 -0.00004 0.00005 0.00001 2.05174 R78 2.63158 0.00024 0.00005 0.00021 0.00026 2.63185 R79 2.05256 -0.00003 -0.00006 0.00004 -0.00003 2.05254 R80 2.64047 -0.00017 -0.00003 -0.00014 -0.00017 2.64030 R81 2.85082 0.00041 -0.00020 0.00038 0.00018 2.85100 R82 2.07211 -0.00007 -0.00013 0.00011 -0.00002 2.07209 R83 2.06412 -0.00003 -0.00003 0.00002 -0.00001 2.06411 R84 2.06587 -0.00020 -0.00003 0.00009 0.00006 2.06594 A1 1.98295 0.00005 -0.00027 -0.00108 -0.00135 1.98160 A2 1.96026 0.00003 0.00073 -0.00417 -0.00343 1.95683 A3 2.06908 -0.00011 -0.00001 0.00162 0.00161 2.07069 A4 2.12773 -0.00009 -0.00052 0.00634 0.00581 2.13354 A5 1.98806 0.00020 0.00035 -0.00148 -0.00113 1.98694 A6 1.22357 -0.00018 -0.00023 -0.00049 -0.00072 1.22285 A7 1.98057 -0.00000 0.00228 -0.00152 0.00076 1.98133 A8 2.18077 -0.00021 0.00060 -0.00199 -0.00137 2.17940 A9 1.98864 -0.00025 -0.01131 0.00515 -0.00618 1.98246 A10 1.92653 0.00035 0.00005 0.00191 0.00195 1.92848 A11 2.04714 0.00028 0.00831 -0.00290 0.00539 2.05253 A12 1.23029 -0.00023 -0.00034 -0.00032 -0.00067 1.22962 A13 2.09198 -0.00002 0.00004 -0.00027 -0.00023 2.09174 A14 2.04181 0.00019 -0.00021 -0.00001 -0.00021 2.04160 A15 2.14514 -0.00017 0.00001 0.00027 0.00027 2.14541 A16 2.06354 -0.00007 -0.00009 -0.00029 -0.00038 2.06316 A17 2.13914 0.00002 0.00016 0.00007 0.00023 2.13937 A18 2.07986 0.00006 -0.00007 0.00022 0.00014 2.08000 A19 2.08995 0.00004 0.00008 0.00000 0.00008 2.09003 A20 2.07957 -0.00007 -0.00012 0.00002 -0.00010 2.07948 A21 2.11329 0.00003 0.00002 -0.00000 0.00002 2.11331 A22 2.11141 0.00002 0.00001 0.00011 0.00012 2.11153 A23 2.10614 -0.00006 -0.00001 -0.00001 -0.00002 2.10613 A24 2.06527 0.00004 0.00001 -0.00012 -0.00011 2.06516 A25 2.06406 0.00026 -0.00009 -0.00021 -0.00030 2.06376 A26 2.10964 -0.00014 0.00005 0.00004 0.00009 2.10973 A27 2.10942 -0.00012 0.00004 0.00016 0.00021 2.10963 A28 2.06524 0.00001 0.00005 0.00008 0.00013 2.06536 A29 2.10643 -0.00000 -0.00015 0.00009 -0.00006 2.10637 A30 2.11152 -0.00000 0.00010 -0.00017 -0.00007 2.11145 A31 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0.00704 D154 -2.10021 -0.00001 0.00785 0.00242 0.01027 -2.08994 D155 -1.02816 0.00001 0.00729 0.00213 0.00942 -1.01874 D156 -3.13738 0.00003 0.00710 0.00240 0.00950 -3.12788 D157 1.04880 0.00001 0.00742 0.00211 0.00953 1.05833 D158 0.07956 0.00003 -0.00752 0.00307 -0.00444 0.07511 D159 2.46247 0.00041 -0.01523 0.00523 -0.01000 2.45247 D160 -3.13069 -0.00011 -0.00504 0.00341 -0.00163 -3.13232 D161 -0.74778 0.00027 -0.01275 0.00556 -0.00718 -0.75496 D162 -0.07992 -0.00004 0.00753 -0.00314 0.00440 -0.07552 D163 -3.04742 -0.00014 -0.00832 -0.00175 -0.01012 -3.05754 D164 3.13032 0.00012 0.00496 -0.00351 0.00148 3.13181 D165 0.16283 0.00002 -0.01089 -0.00212 -0.01304 0.14979 D166 2.37602 0.00010 0.01221 0.00526 0.01747 2.39349 D167 0.22056 0.00015 0.01264 0.00498 0.01762 0.23818 D168 -1.85649 0.00017 0.01309 0.00480 0.01789 -1.83861 D169 -0.84314 -0.00006 0.01506 0.00559 0.02065 -0.82249 D170 -2.99860 -0.00002 0.01549 0.00531 0.02080 -2.97779 D171 1.20753 0.00000 0.01594 0.00513 0.02107 1.22860 D172 1.50200 0.00030 0.01542 -0.00895 0.00647 1.50847 D173 -1.57480 0.00032 0.01379 -0.00836 0.00544 -1.56936 D174 -1.94222 0.00083 0.04386 -0.01089 0.03297 -1.90925 D175 1.26417 0.00086 0.04223 -0.01029 0.03193 1.29610 D176 0.05104 -0.00008 0.00422 -0.00330 0.00092 0.05196 D177 -3.10885 -0.00011 0.00297 -0.00150 0.00146 -3.10739 D178 3.12591 -0.00005 0.00584 -0.00393 0.00191 3.12782 D179 -0.03398 -0.00008 0.00458 -0.00213 0.00245 -0.03153 D180 3.11908 0.00002 -0.00332 0.00123 -0.00209 3.11699 D181 0.00049 0.00017 -0.00673 0.00259 -0.00414 -0.00365 D182 0.04250 0.00011 -0.00494 0.00182 -0.00312 0.03938 D183 -3.07610 0.00026 -0.00835 0.00318 -0.00517 -3.08126 D184 1.71206 0.00009 -0.05242 0.04578 -0.00665 1.70541 D185 -0.38298 0.00010 -0.05102 0.04425 -0.00677 -0.38975 D186 -2.49828 0.00012 -0.05143 0.04487 -0.00656 -2.50484 D187 -1.41112 0.00013 -0.05113 0.04396 -0.00717 -1.41829 D188 2.77703 0.00014 -0.04973 0.04243 -0.00729 2.76974 D189 0.66172 0.00015 -0.05014 0.04306 -0.00708 0.65464 D190 -3.14061 0.00004 -0.00090 0.00080 -0.00011 -3.14072 D191 0.00313 0.00001 -0.00090 0.00092 0.00002 0.00316 D192 -0.01662 0.00000 -0.00217 0.00256 0.00039 -0.01623 D193 3.12712 -0.00003 -0.00216 0.00268 0.00052 3.12764 D194 3.14120 -0.00000 -0.00063 -0.00010 -0.00073 3.14048 D195 0.01850 0.00003 -0.00236 0.00059 -0.00177 0.01673 D196 0.00179 -0.00003 -0.00063 0.00003 -0.00060 0.00120 D197 -3.12091 0.00001 -0.00236 0.00071 -0.00164 -3.12255 D198 3.11260 -0.00007 0.00353 -0.00132 0.00221 3.11481 D199 -0.00961 -0.00000 0.00199 -0.00092 0.00107 -0.00855 D200 -0.01013 -0.00003 0.00180 -0.00063 0.00117 -0.00896 D201 -3.13234 0.00004 0.00026 -0.00024 0.00002 -3.13232 D202 -0.02035 -0.00006 0.00161 -0.00026 0.00136 -0.01899 D203 3.09884 -0.00019 0.00490 -0.00159 0.00331 3.10216 D204 3.14041 0.00001 0.00009 0.00013 0.00022 3.14063 D205 -0.02359 -0.00013 0.00338 -0.00120 0.00218 -0.02141 D206 -1.31556 -0.00010 0.02773 -0.00547 0.02226 -1.29330 D207 2.88636 -0.00010 0.02713 -0.00518 0.02195 2.90831 D208 0.79138 0.00005 0.02609 -0.00523 0.02086 0.81224 D209 1.84923 0.00005 0.02431 -0.00409 0.02022 1.86945 D210 -0.23203 0.00005 0.02372 -0.00381 0.01991 -0.21213 D211 -2.32701 0.00021 0.02267 -0.00386 0.01881 -2.30820 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.107176 0.001800 NO RMS Displacement 0.021662 0.001200 NO Predicted change in Energy=-5.123443D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 06:56:17 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.29D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.127705 -0.107821 -1.130461 2 13 0 2.376901 -0.074331 0.962945 3 6 0 -1.223122 2.399949 0.161480 4 6 0 -2.362871 3.173800 0.331705 5 1 0 -3.305636 2.667278 0.495474 6 6 0 -2.343521 4.575788 0.253595 7 1 0 -3.258344 5.136734 0.414664 8 6 0 -1.170001 5.210731 -0.059590 9 1 0 -1.124424 6.292225 -0.141646 10 6 0 0.008363 4.465937 -0.319936 11 6 0 1.175800 5.170905 -0.706958 12 1 0 1.124303 6.252946 -0.778859 13 6 0 2.338410 4.500290 -0.982953 14 1 0 3.238685 5.033681 -1.270065 15 6 0 2.367235 3.101410 -0.862378 16 1 0 3.303642 2.580004 -1.019728 17 6 0 1.251703 2.355855 -0.501451 18 6 0 0.014638 3.023632 -0.209304 19 6 0 -2.228464 0.422311 1.166749 20 6 0 -2.230584 0.752534 2.672199 21 6 0 -2.156987 -0.560473 3.488462 22 1 0 -1.305014 -1.171420 3.192831 23 1 0 -3.067276 -1.150947 3.399623 24 1 0 -2.028071 -0.294760 4.541499 25 6 0 -3.522060 1.484242 3.100695 26 1 0 -3.466558 1.668940 4.177967 27 1 0 -4.407353 0.873296 2.915615 28 1 0 -3.637540 2.449031 2.604692 29 6 0 -1.003361 1.606739 3.046794 30 1 0 -1.048121 2.613302 2.632704 31 1 0 -0.076256 1.135584 2.713664 32 1 0 -0.958402 1.692093 4.135654 33 6 0 -3.951822 -1.403114 1.064858 34 6 0 -5.293891 -0.963247 1.048929 35 6 0 -6.282576 -1.829700 1.521155 36 1 0 -7.315764 -1.494885 1.525662 37 6 0 -5.963133 -3.113316 1.960230 38 1 0 -6.743804 -3.774997 2.322863 39 6 0 -4.644570 -3.549178 1.910989 40 1 0 -4.391994 -4.557049 2.228929 41 6 0 -3.618063 -2.711986 1.455099 42 6 0 -5.682370 0.375469 0.472930 43 1 0 -5.085308 1.198718 0.869936 44 1 0 -6.732787 0.591986 0.681728 45 1 0 -5.546826 0.386608 -0.613443 46 6 0 -2.208317 -3.239657 1.409265 47 1 0 -1.881541 -3.566565 2.401905 48 1 0 -1.494877 -2.501307 1.052996 49 1 0 -2.144826 -4.104661 0.741448 50 6 0 2.199021 0.313759 -1.330211 51 53 0 -3.416424 1.236113 -2.818061 52 53 0 -0.873938 -2.031283 -2.130443 53 53 0 1.361711 -1.933230 2.299439 54 53 0 3.896186 1.412204 2.304688 55 7 0 -1.381759 0.991594 0.249363 56 7 0 -2.959694 -0.514107 0.552065 57 7 0 1.449764 0.948730 -0.387374 58 7 0 2.975190 -0.618113 -0.778682 59 6 0 2.098744 0.565246 -2.800785 60 1 0 3.082955 0.618309 -3.267526 61 1 0 1.535486 1.474062 -3.005500 62 1 0 1.570403 -0.289484 -3.237088 63 6 0 3.948978 -1.391314 -1.483016 64 6 0 3.743905 -2.761823 -1.721739 65 6 0 2.482106 -3.476133 -1.318411 66 6 0 4.750883 -3.478817 -2.380464 67 1 0 4.597482 -4.537800 -2.568296 68 6 0 5.928153 -2.863397 -2.788911 69 1 0 6.697103 -3.437092 -3.297254 70 6 0 6.125846 -1.510550 -2.523626 71 1 0 7.053672 -1.028349 -2.817491 72 6 0 5.153760 -0.756906 -1.860908 73 6 0 5.424171 0.693424 -1.545398 74 1 0 4.847407 1.373027 -2.183993 75 1 0 6.479630 0.926008 -1.703455 76 1 0 5.178004 0.935310 -0.508055 77 1 0 1.795454 -3.558692 -2.167109 78 1 0 1.947979 -2.964073 -0.520408 79 1 0 2.709067 -4.491850 -0.982434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551002 0.0345560 0.0333712 Leave Link 202 at Sun Oct 29 06:56:17 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5519.6809882094 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2611056333 Hartrees. Nuclear repulsion after empirical dispersion term = 5519.4198825762 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 06:56:17 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29012 LenP2D= 84888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 781 781 781 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 06:56:20 2023, MaxMem= 1073741824 cpu: 24.3 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 06:56:20 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.004444 0.001172 -0.000016 Ang= 0.53 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97673689227 Leave Link 401 at Sun Oct 29 06:56:29 2023, MaxMem= 1073741824 cpu: 67.6 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28053481832 DIIS: error= 9.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28053481832 IErMin= 1 ErrMin= 9.96D-04 ErrMax= 9.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-04 BMatP= 8.24D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=5.83D-03 OVMax= 6.35D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -2029.28211631170 Delta-E= -0.001581493386 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28211631170 IErMin= 2 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.742D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.741D-01 0.107D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=5.53D-04 DE=-1.58D-03 OVMax= 1.44D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.03D+00 E= -2029.28213789048 Delta-E= -0.000021578782 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28213789048 IErMin= 3 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.590D+00 0.454D+00 Coeff: -0.443D-01 0.590D+00 0.454D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=4.51D-04 DE=-2.16D-05 OVMax= 8.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28212265218 Delta-E= 0.000015238308 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28212265218 IErMin= 1 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=4.51D-04 DE= 1.52D-05 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -2029.28214257543 Delta-E= -0.000019923259 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28214257543 IErMin= 2 ErrMin= 8.07D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D+00 0.739D+00 Coeff: 0.261D+00 0.739D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=8.77D-04 DE=-1.99D-05 OVMax= 1.78D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.32D-06 CP: 1.00D+00 1.00D+00 E= -2029.28213252497 Delta-E= 0.000010050460 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28214257543 IErMin= 2 ErrMin= 8.07D-05 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 7.99D-06 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 Coeff-Com: -0.484D-02 0.604D+00 0.400D+00 Coeff-En: 0.000D+00 0.645D+00 0.355D+00 Coeff: -0.229D-02 0.626D+00 0.377D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=4.75D-04 DE= 1.01D-05 OVMax= 9.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.39D-07 CP: 1.00D+00 1.01D+00 4.56D-01 E= -2029.28215019687 Delta-E= -0.000017671892 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28215019687 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 7.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.397D+00 0.231D+00 0.376D+00 Coeff: -0.405D-02 0.397D+00 0.231D+00 0.376D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=4.87D-05 DE=-1.77D-05 OVMax= 9.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.01D+00 4.04D-01 5.59D-01 E= -2029.28215038038 Delta-E= -0.000000183510 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28215038038 IErMin= 5 ErrMin= 9.43D-07 ErrMax= 9.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.174D+00 0.986D-01 0.195D+00 0.534D+00 Coeff: -0.184D-02 0.174D+00 0.986D-01 0.195D+00 0.534D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=6.37D-06 DE=-1.84D-07 OVMax= 1.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.54D-08 CP: 1.00D+00 1.01D+00 4.05D-01 5.89D-01 8.58D-01 E= -2029.28215038130 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28215038130 IErMin= 6 ErrMin= 7.31D-07 ErrMax= 7.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-03 0.514D-01 0.278D-01 0.711D-01 0.383D+00 0.468D+00 Coeff: -0.567D-03 0.514D-01 0.278D-01 0.711D-01 0.383D+00 0.468D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=2.79D-06 DE=-9.22D-10 OVMax= 8.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.01D+00 4.04D-01 5.85D-01 8.97D-01 CP: 6.54D-01 E= -2029.28215038156 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28215038156 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04 0.403D-02 0.143D-02 0.130D-01 0.158D+00 0.305D+00 Coeff-Com: 0.519D+00 Coeff: -0.587D-04 0.403D-02 0.143D-02 0.130D-01 0.158D+00 0.305D+00 Coeff: 0.519D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.04D-06 DE=-2.62D-10 OVMax= 2.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.01D-09 CP: 1.00D+00 1.01D+00 4.04D-01 5.88D-01 9.05D-01 CP: 6.96D-01 6.28D-01 E= -2029.28215038160 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28215038160 IErMin= 8 ErrMin= 6.39D-08 ErrMax= 6.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-12 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-04-0.482D-02-0.313D-02-0.170D-02 0.493D-01 0.134D+00 Coeff-Com: 0.337D+00 0.489D+00 Coeff: 0.437D-04-0.482D-02-0.313D-02-0.170D-02 0.493D-01 0.134D+00 Coeff: 0.337D+00 0.489D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=3.50D-07 DE=-3.82D-11 OVMax= 6.35D-07 SCF Done: E(RB3LYP) = -2029.28215038 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0225 KE= 1.984599347103D+03 PE=-1.575485979113D+04 EE= 6.221558411072D+03 Leave Link 502 at Sun Oct 29 07:00:00 2023, MaxMem= 1073741824 cpu: 1682.5 elap: 210.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29012 LenP2D= 84888. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:00:02 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:00:02 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:01:29 2023, MaxMem= 1073741824 cpu: 695.9 elap: 87.1 (Enter /opt/g16/l716.exe) Dipole =-3.78199198D-01 8.15927297D-01-6.06305732D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000081463 -0.000446549 0.000124779 2 13 -0.000302029 -0.000096515 -0.000190481 3 6 -0.000495216 0.000070954 -0.000150923 4 6 -0.000090298 0.000044982 0.000068774 5 1 -0.000051246 -0.000008958 -0.000175248 6 6 0.000201857 -0.000066401 -0.000002199 7 1 0.000002673 -0.000000090 0.000017717 8 6 -0.000024913 0.000115625 -0.000004377 9 1 0.000014441 -0.000047366 -0.000011298 10 6 -0.000003769 -0.000030275 -0.000025641 11 6 0.000005655 0.000031506 0.000041935 12 1 0.000004018 -0.000054823 -0.000000374 13 6 -0.000198937 0.000043082 -0.000022927 14 1 0.000010701 0.000002990 -0.000007504 15 6 0.000061952 0.000032465 -0.000016791 16 1 -0.000001270 -0.000014777 -0.000007656 17 6 0.000035594 0.000249441 -0.000077972 18 6 0.000096950 -0.000251909 -0.000028797 19 6 -0.000302596 0.000557208 0.000073634 20 6 -0.000036411 0.000205801 0.000215775 21 6 -0.000266442 -0.000127196 -0.000109227 22 1 0.000177705 0.000184314 -0.000026563 23 1 -0.000059872 0.000085125 -0.000014541 24 1 -0.000044350 -0.000006834 0.000002258 25 6 0.000142404 -0.000146976 0.000035627 26 1 -0.000052201 -0.000072074 0.000034606 27 1 -0.000106637 0.000145836 -0.000025130 28 1 -0.000115722 0.000021437 0.000087951 29 6 0.000054118 0.000066253 -0.000038556 30 1 -0.000001314 -0.000123151 -0.000098335 31 1 -0.000018964 -0.000097542 -0.000014046 32 1 0.000057118 0.000001277 -0.000063193 33 6 0.000261340 0.000055818 -0.000076430 34 6 -0.000025514 -0.000262054 0.000104753 35 6 0.000021112 0.000004062 -0.000025856 36 1 -0.000027562 0.000011045 0.000004803 37 6 0.000094016 -0.000022075 0.000023971 38 1 -0.000014511 0.000021820 0.000005768 39 6 -0.000061901 0.000006222 -0.000012319 40 1 -0.000007953 0.000032647 0.000018906 41 6 0.000196264 0.000136259 0.000072988 42 6 0.000059994 0.000114628 0.000107561 43 1 -0.000005894 0.000007564 0.000037365 44 1 -0.000029790 -0.000040588 0.000001943 45 1 0.000042833 0.000031624 -0.000160690 46 6 -0.000164144 -0.000041570 -0.000020983 47 1 -0.000004458 0.000011307 0.000044038 48 1 -0.000036172 0.000120969 0.000064161 49 1 0.000037825 0.000034013 -0.000035460 50 6 0.000765276 -0.000114682 -0.000674171 51 53 0.000007774 0.000002333 0.000032832 52 53 0.000013474 0.000245733 -0.000055488 53 53 -0.000098473 -0.000001511 0.000156609 54 53 0.000129942 -0.000021286 0.000005787 55 7 0.000590454 -0.000274681 -0.000290233 56 7 -0.000272722 -0.000269863 0.000348810 57 7 -0.000032161 -0.000408019 0.000759152 58 7 -0.000118190 0.000567604 0.000329229 59 6 0.000095679 -0.000184234 0.000072870 60 1 0.000038535 -0.000043102 -0.000110080 61 1 -0.000038333 -0.000016755 -0.000040802 62 1 -0.000037852 0.000193123 -0.000062296 63 6 0.000169191 -0.000612907 -0.000335917 64 6 0.000055730 0.000441700 0.000019484 65 6 0.000154864 -0.000045176 -0.000168741 66 6 -0.000193169 0.000089562 0.000211054 67 1 0.000017599 0.000011246 0.000003520 68 6 0.000124759 -0.000230688 0.000013483 69 1 0.000035569 -0.000016229 -0.000018924 70 6 0.000092179 0.000352230 -0.000104608 71 1 0.000021461 -0.000021492 -0.000005313 72 6 -0.000416386 -0.000224656 0.000137246 73 6 0.000004992 0.000168011 -0.000172900 74 1 0.000026968 0.000057923 0.000026180 75 1 0.000021165 -0.000020058 0.000006599 76 1 -0.000118205 -0.000068936 0.000135390 77 1 -0.000142039 -0.000110354 0.000037652 78 1 -0.000017658 0.000001293 0.000128399 79 1 0.000009628 0.000065320 -0.000130620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765276 RMS 0.000170196 Leave Link 716 at Sun Oct 29 07:01:29 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.000729404 RMS 0.000121195 Search for a local minimum. Step number 27 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12120D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -5.51D-05 DEPred=-5.12D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.0182D+00 3.4166D-01 Trust test= 1.08D+00 RLast= 1.14D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 ITU= -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00107 0.00233 0.00276 0.00312 0.00345 Eigenvalues --- 0.00592 0.00899 0.00959 0.01031 0.01254 Eigenvalues --- 0.01311 0.01438 0.01485 0.01530 0.01532 Eigenvalues --- 0.01544 0.01560 0.01603 0.01651 0.01672 Eigenvalues --- 0.01705 0.01778 0.01798 0.01816 0.01850 Eigenvalues --- 0.01885 0.01921 0.01983 0.02016 0.02020 Eigenvalues --- 0.02028 0.02055 0.02086 0.02095 0.02095 Eigenvalues --- 0.02105 0.02109 0.02125 0.02125 0.02145 Eigenvalues --- 0.02147 0.02154 0.02168 0.02217 0.02273 Eigenvalues --- 0.02310 0.02374 0.02816 0.03295 0.03758 Eigenvalues --- 0.04206 0.04439 0.05142 0.05210 0.05253 Eigenvalues --- 0.05288 0.05610 0.05750 0.05789 0.05814 Eigenvalues --- 0.06080 0.06305 0.06354 0.06779 0.07092 Eigenvalues --- 0.07138 0.07153 0.07159 0.07327 0.07335 Eigenvalues --- 0.07348 0.07399 0.07412 0.07948 0.08187 Eigenvalues --- 0.08643 0.08794 0.08895 0.09128 0.10134 Eigenvalues --- 0.11312 0.12471 0.13401 0.14095 0.14476 Eigenvalues --- 0.14789 0.15563 0.15754 0.15954 0.15965 Eigenvalues --- 0.15975 0.15980 0.15990 0.15992 0.15994 Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16007 0.16014 0.16021 0.16024 Eigenvalues --- 0.16034 0.16060 0.16071 0.16144 0.16166 Eigenvalues --- 0.16199 0.16291 0.16613 0.18040 0.18506 Eigenvalues --- 0.19535 0.19778 0.20345 0.22037 0.22059 Eigenvalues --- 0.22095 0.22183 0.22723 0.23359 0.23409 Eigenvalues --- 0.23465 0.23793 0.24072 0.24287 0.24636 Eigenvalues --- 0.24691 0.24892 0.24920 0.24992 0.25043 Eigenvalues --- 0.25306 0.25553 0.25612 0.26832 0.28125 Eigenvalues --- 0.28726 0.28820 0.29439 0.30331 0.32027 Eigenvalues --- 0.32201 0.32660 0.32875 0.32884 0.33013 Eigenvalues --- 0.33130 0.33191 0.33336 0.33353 0.33433 Eigenvalues --- 0.33465 0.33597 0.33689 0.33731 0.33820 Eigenvalues --- 0.33839 0.33939 0.33953 0.33980 0.33991 Eigenvalues --- 0.34009 0.34032 0.34050 0.34061 0.34153 Eigenvalues --- 0.34173 0.34282 0.34525 0.34750 0.34817 Eigenvalues --- 0.34818 0.34822 0.34881 0.34908 0.34946 Eigenvalues --- 0.34966 0.34977 0.34998 0.35054 0.35084 Eigenvalues --- 0.35369 0.35830 0.37224 0.37322 0.38321 Eigenvalues --- 0.39669 0.39843 0.40284 0.40355 0.40754 Eigenvalues --- 0.41001 0.41109 0.41323 0.41485 0.41972 Eigenvalues --- 0.42510 0.42713 0.42888 0.43489 0.45097 Eigenvalues --- 0.45168 0.45259 0.45331 0.45504 0.45903 Eigenvalues --- 0.46238 0.46353 0.46407 0.48741 0.49973 Eigenvalues --- 0.49998 0.53131 0.55584 0.67846 0.74077 Eigenvalues --- 2.92597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.77628242D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.51D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7190887644D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.07D-06 Info= 0 Equed=N FErr= 7.35D-11 BErr= 6.15D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.48195 0.18112 -1.27847 -0.33316 0.98880 RFO-DIIS coefs: 0.25343 -0.33543 -0.17445 0.08166 0.13455 Iteration 1 RMS(Cart)= 0.01801800 RMS(Int)= 0.00007101 Iteration 2 RMS(Cart)= 0.00016439 RMS(Int)= 0.00003841 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003841 ITry= 1 IFail=0 DXMaxC= 9.18D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74880 0.00003 0.00096 -0.00014 0.00082 4.74962 R2 4.73247 -0.00021 0.00038 -0.00120 -0.00082 4.73165 R3 3.61973 0.00015 0.00295 -0.00032 0.00263 3.62237 R4 3.62914 -0.00018 -0.00177 0.00012 -0.00165 3.62749 R5 4.73275 -0.00012 0.00120 -0.00071 0.00049 4.73324 R6 4.75006 -0.00009 -0.00109 -0.00017 -0.00126 4.74879 R7 3.64947 0.00013 0.00116 0.00070 0.00192 3.65139 R8 3.62853 -0.00014 -0.00240 0.00016 -0.00231 3.62621 R9 2.62315 -0.00004 0.00045 -0.00019 0.00026 2.62341 R10 2.71129 -0.00039 0.00064 -0.00080 -0.00016 2.71113 R11 2.68338 -0.00016 -0.00107 0.00025 -0.00082 2.68256 R12 2.04596 -0.00003 0.00014 0.00009 0.00024 2.04620 R13 2.65373 -0.00010 0.00002 -0.00012 -0.00010 2.65363 R14 2.05059 0.00000 0.00010 -0.00005 0.00005 2.05064 R15 2.58995 0.00005 -0.00019 0.00028 0.00009 2.59004 R16 2.05141 -0.00005 0.00007 -0.00010 -0.00003 2.05138 R17 2.67984 0.00011 0.00026 0.00005 0.00031 2.68015 R18 2.67893 0.00005 -0.00002 0.00013 0.00011 2.67904 R19 2.73359 0.00009 -0.00004 0.00004 0.00000 2.73360 R20 2.05158 -0.00005 0.00005 -0.00009 -0.00005 2.05153 R21 2.58938 0.00002 0.00015 0.00002 0.00018 2.58955 R22 2.05053 -0.00001 0.00009 -0.00005 0.00004 2.05058 R23 2.65386 -0.00001 -0.00032 0.00021 -0.00010 2.65376 R24 2.04709 0.00001 0.00035 -0.00002 0.00033 2.04742 R25 2.62565 0.00006 0.00049 0.00003 0.00052 2.62618 R26 2.71332 -0.00019 0.00024 -0.00048 -0.00024 2.71308 R27 2.69393 0.00023 -0.00117 0.00099 -0.00017 2.69376 R28 2.91253 0.00002 0.00023 -0.00009 0.00015 2.91267 R29 2.59285 -0.00073 -0.00018 -0.00096 -0.00114 2.59171 R30 2.52787 0.00044 0.00022 0.00044 0.00066 2.52853 R31 2.92492 -0.00004 -0.00079 0.00040 -0.00039 2.92453 R32 2.91956 -0.00016 0.00095 -0.00081 0.00013 2.91969 R33 2.91291 -0.00008 -0.00017 -0.00004 -0.00021 2.91270 R34 2.05843 -0.00025 0.00027 -0.00023 0.00004 2.05847 R35 2.05727 -0.00010 0.00024 -0.00017 0.00006 2.05733 R36 2.06673 -0.00000 0.00008 -0.00006 0.00002 2.06676 R37 2.06811 -0.00005 0.00000 -0.00008 -0.00008 2.06804 R38 2.06253 -0.00017 0.00014 -0.00034 -0.00021 2.06233 R39 2.06160 0.00005 0.00012 0.00016 0.00027 2.06187 R40 2.05854 -0.00015 -0.00001 -0.00035 -0.00036 2.05818 R41 2.06360 0.00006 0.00012 -0.00004 0.00007 2.06367 R42 2.06571 0.00007 0.00013 0.00006 0.00020 2.06590 R43 2.66906 0.00001 0.00018 -0.00032 -0.00014 2.66892 R44 2.65695 -0.00033 0.00012 -0.00025 -0.00012 2.65683 R45 2.69749 0.00007 -0.00021 0.00017 -0.00004 2.69745 R46 2.63970 0.00003 0.00013 -0.00002 0.00011 2.63980 R47 2.85020 0.00010 -0.00014 0.00025 0.00011 2.85031 R48 2.05242 -0.00002 0.00009 -0.00007 0.00002 2.05244 R49 2.63378 0.00001 0.00010 -0.00004 0.00007 2.63384 R50 2.05170 -0.00003 0.00007 -0.00006 0.00001 2.05171 R51 2.62598 0.00005 0.00006 0.00007 0.00013 2.62611 R52 2.05336 -0.00003 0.00008 -0.00007 0.00001 2.05337 R53 2.64727 -0.00006 0.00017 -0.00013 0.00004 2.64730 R54 2.84586 0.00012 -0.00020 0.00029 0.00008 2.84594 R55 2.06304 -0.00001 -0.00001 0.00010 0.00009 2.06313 R56 2.06478 -0.00004 0.00012 -0.00011 0.00001 2.06479 R57 2.06897 -0.00017 0.00021 -0.00026 -0.00006 2.06891 R58 2.06922 -0.00004 0.00009 -0.00013 -0.00004 2.06918 R59 2.05371 0.00012 0.00041 -0.00016 0.00024 2.05395 R60 2.06857 -0.00005 0.00015 -0.00009 0.00006 2.06864 R61 2.57275 -0.00073 0.00012 -0.00057 -0.00040 2.57235 R62 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D67 3.07841 -0.00001 -0.00199 0.00087 -0.00112 3.07729 D68 -0.01300 0.00003 0.00112 0.00036 0.00147 -0.01153 D69 3.12913 -0.00005 -0.00160 0.00200 0.00040 3.12953 D70 0.00599 -0.00001 -0.00054 0.00058 0.00005 0.00604 D71 -0.06701 -0.00011 -0.00497 0.00260 -0.00238 -0.06939 D72 3.09304 -0.00008 -0.00391 0.00118 -0.00274 3.09030 D73 1.27067 -0.00018 0.01042 -0.00155 0.00886 1.27953 D74 -0.73779 -0.00003 0.00928 0.00222 0.01152 -0.72627 D75 -1.81818 -0.00012 0.01370 -0.00211 0.01157 -1.80661 D76 2.45654 0.00003 0.01256 0.00166 0.01423 2.47077 D77 -2.24712 0.00007 0.00021 0.00165 0.00186 -2.24526 D78 1.96469 -0.00010 0.00097 0.00064 0.00161 1.96629 D79 -0.17654 -0.00011 0.00094 0.00004 0.00098 -0.17555 D80 0.80293 0.00006 -0.00111 0.00073 -0.00038 0.80255 D81 -1.26845 -0.00011 -0.00036 -0.00027 -0.00063 -1.26908 D82 2.87351 -0.00013 -0.00039 -0.00087 -0.00126 2.87226 D83 3.09774 0.00003 -0.00181 -0.00001 -0.00183 3.09591 D84 -0.88312 0.00011 0.00120 -0.00051 0.00069 -0.88243 D85 0.03357 0.00002 -0.00062 0.00070 0.00008 0.03365 D86 2.33590 0.00009 0.00239 0.00021 0.00260 2.33850 D87 -3.09537 0.00000 0.00160 0.00013 0.00172 -3.09365 D88 0.05174 -0.00004 0.00678 -0.00183 0.00494 0.05668 D89 -0.03349 -0.00002 0.00058 -0.00070 -0.00012 -0.03361 D90 3.11362 -0.00007 0.00575 -0.00266 0.00309 3.11671 D91 0.94988 0.00006 -0.00113 -0.00015 -0.00128 0.94860 D92 -1.19490 0.00006 -0.00117 -0.00018 -0.00135 -1.19626 D93 3.01445 0.00003 -0.00130 -0.00037 -0.00167 3.01278 D94 3.07212 -0.00001 -0.00155 -0.00033 -0.00187 3.07025 D95 0.92733 -0.00001 -0.00159 -0.00036 -0.00195 0.92539 D96 -1.14650 -0.00003 -0.00172 -0.00054 -0.00226 -1.14876 D97 -1.15389 -0.00006 -0.00116 -0.00114 -0.00230 -1.15619 D98 2.98451 -0.00006 -0.00120 -0.00117 -0.00237 2.98214 D99 0.91068 -0.00008 -0.00133 -0.00136 -0.00269 0.90799 D100 3.12177 0.00000 -0.00354 -0.00030 -0.00384 3.11793 D101 1.06121 -0.00003 -0.00326 -0.00083 -0.00409 1.05712 D102 -1.08966 -0.00002 -0.00354 -0.00046 -0.00400 -1.09366 D103 1.02679 -0.00011 -0.00352 -0.00019 -0.00371 1.02308 D104 -1.03377 -0.00014 -0.00324 -0.00073 -0.00396 -1.03774 D105 3.09854 -0.00013 -0.00352 -0.00035 -0.00387 3.09467 D106 -1.00852 0.00013 -0.00402 0.00171 -0.00231 -1.01084 D107 -3.06908 0.00009 -0.00374 0.00117 -0.00256 -3.07165 D108 1.06323 0.00011 -0.00402 0.00155 -0.00247 1.06076 D109 1.20214 -0.00004 -0.00968 0.00087 -0.00880 1.19334 D110 -0.93070 -0.00008 -0.01059 0.00038 -0.01021 -0.94091 D111 -2.99433 -0.00005 -0.00971 0.00073 -0.00898 -3.00331 D112 -2.99189 0.00000 -0.00902 0.00017 -0.00885 -3.00074 D113 1.15845 -0.00005 -0.00994 -0.00032 -0.01026 1.14819 D114 -0.90517 -0.00001 -0.00906 0.00002 -0.00903 -0.91421 D115 -0.96242 0.00007 -0.00938 0.00045 -0.00893 -0.97135 D116 -3.09527 0.00002 -0.01029 -0.00005 -0.01034 -3.10561 D117 1.12429 0.00005 -0.00941 0.00030 -0.00911 1.11518 D118 0.07768 0.00002 -0.00130 0.00170 0.00039 0.07807 D119 -3.00726 -0.00001 -0.00114 0.00090 -0.00023 -3.00749 D120 3.11906 -0.00005 0.00096 -0.00198 -0.00101 3.11804 D121 0.03412 -0.00007 0.00113 -0.00277 -0.00164 0.03248 D122 -0.06927 -0.00002 0.00123 -0.00173 -0.00050 -0.06977 D123 3.07895 -0.00002 0.00161 -0.00324 -0.00163 3.07732 D124 -3.10723 -0.00002 -0.00115 0.00203 0.00088 -3.10635 D125 0.04099 -0.00002 -0.00077 0.00052 -0.00025 0.04074 D126 -1.55413 -0.00000 0.00194 0.00177 0.00371 -1.55042 D127 1.57916 0.00007 -0.00582 0.00473 -0.00110 1.57807 D128 1.48754 -0.00003 0.00422 -0.00187 0.00236 1.48990 D129 -1.66235 0.00004 -0.00354 0.00108 -0.00245 -1.66480 D130 3.12686 -0.00001 -0.00003 -0.00018 -0.00022 3.12664 D131 -0.03390 -0.00002 0.00048 -0.00059 -0.00011 -0.03401 D132 -0.07030 0.00002 -0.00018 0.00059 0.00041 -0.06989 D133 3.05213 0.00002 0.00034 0.00018 0.00052 3.05265 D134 -0.88929 0.00002 0.00019 -0.00160 -0.00141 -0.89070 D135 -2.99999 0.00001 0.00006 -0.00151 -0.00145 -3.00144 D136 1.19690 0.00002 0.00048 -0.00180 -0.00132 1.19558 D137 2.30976 -0.00001 0.00036 -0.00240 -0.00204 2.30771 D138 0.19905 -0.00002 0.00023 -0.00231 -0.00208 0.19697 D139 -1.88724 -0.00000 0.00065 -0.00260 -0.00196 -1.88920 D140 -3.13988 0.00000 -0.00033 0.00039 0.00006 -3.13982 D141 -0.01661 0.00001 0.00038 -0.00044 -0.00006 -0.01667 D142 -0.01767 0.00000 0.00019 -0.00003 0.00017 -0.01750 D143 3.10560 0.00001 0.00090 -0.00086 0.00005 3.10565 D144 -3.11555 -0.00000 -0.00074 0.00116 0.00042 -3.11512 D145 0.02535 -0.00000 -0.00045 0.00040 -0.00005 0.02530 D146 0.00770 0.00001 -0.00003 0.00033 0.00030 0.00801 D147 -3.13458 0.00001 0.00026 -0.00043 -0.00017 -3.13475 D148 0.01706 0.00000 -0.00035 0.00067 0.00032 0.01739 D149 -3.13091 0.00000 -0.00071 0.00211 0.00140 -3.12951 D150 -3.12521 0.00000 -0.00006 -0.00008 -0.00015 -3.12536 D151 0.01000 0.00000 -0.00043 0.00136 0.00094 0.01093 D152 2.11617 -0.00001 0.00948 -0.00219 0.00729 2.12346 D153 0.00704 -0.00002 0.00951 -0.00229 0.00722 0.01426 D154 -2.08994 -0.00000 0.00959 -0.00209 0.00750 -2.08243 D155 -1.01874 -0.00001 0.00986 -0.00370 0.00616 -1.01258 D156 -3.12788 -0.00003 0.00989 -0.00380 0.00609 -3.12179 D157 1.05833 -0.00000 0.00997 -0.00360 0.00637 1.06470 D158 0.07511 -0.00007 -0.00439 -0.00196 -0.00632 0.06880 D159 2.45247 -0.00038 -0.00611 -0.00483 -0.01094 2.44153 D160 -3.13232 0.00003 -0.00280 -0.00127 -0.00400 -3.13631 D161 -0.75496 -0.00027 -0.00453 -0.00415 -0.00862 -0.76358 D162 -0.07552 0.00007 0.00434 0.00196 0.00627 -0.06925 D163 -3.05754 0.00010 -0.00843 -0.00015 -0.00836 -3.06589 D164 3.13181 -0.00004 0.00263 0.00127 0.00386 3.13567 D165 0.14979 -0.00000 -0.01015 -0.00084 -0.01077 0.13902 D166 2.39349 -0.00005 0.01906 -0.00249 0.01656 2.41004 D167 0.23818 -0.00001 0.01855 -0.00185 0.01669 0.25487 D168 -1.83861 -0.00003 0.01909 -0.00220 0.01687 -1.82173 D169 -0.82249 0.00008 0.02084 -0.00167 0.01919 -0.80330 D170 -2.97779 0.00012 0.02033 -0.00102 0.01932 -2.95847 D171 1.22860 0.00010 0.02087 -0.00138 0.01950 1.24810 D172 1.50847 -0.00008 0.00158 0.00250 0.00411 1.51258 D173 -1.56936 -0.00009 0.00123 0.00267 0.00392 -1.56544 D174 -1.90925 -0.00005 0.02445 0.00625 0.03068 -1.87857 D175 1.29610 -0.00006 0.02411 0.00641 0.03049 1.32659 D176 0.05196 -0.00007 0.00006 -0.00185 -0.00179 0.05018 D177 -3.10739 -0.00004 0.00091 -0.00050 0.00041 -3.10698 D178 3.12782 -0.00005 0.00039 -0.00207 -0.00167 3.12615 D179 -0.03153 -0.00002 0.00124 -0.00071 0.00052 -0.03101 D180 3.11699 0.00004 -0.00145 0.00047 -0.00097 3.11602 D181 -0.00365 0.00003 -0.00292 0.00165 -0.00129 -0.00494 D182 0.03938 0.00003 -0.00181 0.00063 -0.00117 0.03821 D183 -3.08126 0.00002 -0.00328 0.00181 -0.00149 -3.08275 D184 1.70541 0.00016 0.00785 0.00524 0.01308 1.71849 D185 -0.38975 0.00013 0.00706 0.00534 0.01241 -0.37734 D186 -2.50484 0.00014 0.00758 0.00530 0.01288 -2.49197 D187 -1.41829 0.00013 0.00701 0.00388 0.01088 -1.40741 D188 2.76974 0.00010 0.00622 0.00398 0.01021 2.77994 D189 0.65464 0.00011 0.00674 0.00394 0.01068 0.66532 D190 -3.14072 -0.00000 0.00018 -0.00014 0.00003 -3.14069 D191 0.00316 0.00000 0.00040 0.00008 0.00048 0.00363 D192 -0.01623 0.00003 0.00097 0.00116 0.00213 -0.01410 D193 3.12764 0.00003 0.00119 0.00138 0.00258 3.13022 D194 3.14048 -0.00000 -0.00061 -0.00006 -0.00067 3.13981 D195 0.01673 0.00001 -0.00141 0.00061 -0.00081 0.01592 D196 0.00120 0.00000 -0.00038 0.00017 -0.00022 0.00098 D197 -3.12255 0.00001 -0.00119 0.00083 -0.00036 -3.12291 D198 3.11481 -0.00001 0.00168 -0.00085 0.00082 3.11563 D199 -0.00855 0.00000 0.00082 -0.00069 0.00012 -0.00842 D200 -0.00896 0.00000 0.00087 -0.00019 0.00069 -0.00827 D201 -3.13232 0.00001 0.00001 -0.00002 -0.00001 -3.13233 D202 -0.01899 -0.00002 0.00077 0.00008 0.00085 -0.01814 D203 3.10216 -0.00001 0.00223 -0.00108 0.00113 3.10329 D204 3.14063 -0.00001 -0.00008 0.00024 0.00017 3.14080 D205 -0.02141 0.00000 0.00138 -0.00092 0.00045 -0.02096 D206 -1.29330 0.00002 0.02016 -0.00165 0.01851 -1.27478 D207 2.90831 0.00001 0.02013 -0.00226 0.01787 2.92618 D208 0.81224 0.00007 0.01890 -0.00153 0.01737 0.82961 D209 1.86945 0.00001 0.01865 -0.00045 0.01821 1.88766 D210 -0.21213 0.00000 0.01863 -0.00106 0.01757 -0.19456 D211 -2.30820 0.00005 0.01740 -0.00033 0.01707 -2.29113 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.091795 0.001800 NO RMS Displacement 0.017993 0.001200 NO Predicted change in Energy=-3.671602D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:01:30 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.69D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.126054 -0.116259 -1.126995 2 13 0 2.375464 -0.061382 0.957685 3 6 0 -1.219457 2.400312 0.150352 4 6 0 -2.357257 3.176282 0.325026 5 1 0 -3.298847 2.671329 0.500795 6 6 0 -2.337818 4.577630 0.237038 7 1 0 -3.250804 5.140355 0.402434 8 6 0 -1.166605 5.209433 -0.090989 9 1 0 -1.120867 6.290274 -0.180988 10 6 0 0.009026 4.461821 -0.356464 11 6 0 1.173359 5.163368 -0.758953 12 1 0 1.121719 6.244848 -0.838405 13 6 0 2.333489 4.490215 -1.039625 14 1 0 3.231481 5.021069 -1.338435 15 6 0 2.362637 3.092339 -0.908561 16 1 0 3.297959 2.569559 -1.068962 17 6 0 1.249560 2.349803 -0.533058 18 6 0 0.015425 3.020343 -0.235519 19 6 0 -2.223979 0.428301 1.167988 20 6 0 -2.224777 0.764357 2.672226 21 6 0 -2.147028 -0.545184 3.493269 22 1 0 -1.294785 -1.155929 3.197920 23 1 0 -3.056543 -1.137601 3.409151 24 1 0 -2.015536 -0.275269 4.544931 25 6 0 -3.517650 1.495037 3.098516 26 1 0 -3.463373 1.680739 4.175637 27 1 0 -4.402084 0.883212 2.912878 28 1 0 -3.632925 2.459286 2.601096 29 6 0 -0.999188 1.621772 3.044366 30 1 0 -1.040551 2.624192 2.620490 31 1 0 -0.070672 1.146006 2.721758 32 1 0 -0.960034 1.718006 4.132648 33 6 0 -3.947002 -1.399216 1.074859 34 6 0 -5.289262 -0.960343 1.054694 35 6 0 -6.278125 -1.825429 1.529215 36 1 0 -7.311527 -1.491214 1.530672 37 6 0 -5.958532 -3.106903 1.974503 38 1 0 -6.739365 -3.767500 2.338771 39 6 0 -4.639547 -3.542141 1.929225 40 1 0 -4.386792 -4.548547 2.251649 41 6 0 -3.613025 -2.706160 1.471091 42 6 0 -5.677890 0.375831 0.472771 43 1 0 -5.083207 1.201411 0.868638 44 1 0 -6.729266 0.591444 0.677667 45 1 0 -5.539186 0.383377 -0.613204 46 6 0 -2.202861 -3.233050 1.427772 47 1 0 -1.878568 -3.562149 2.420478 48 1 0 -1.489008 -2.493223 1.075019 49 1 0 -2.137127 -4.096329 0.757888 50 6 0 2.201758 0.300941 -1.340862 51 53 0 -3.411414 1.224678 -2.820174 52 53 0 -0.880025 -2.047147 -2.121226 53 53 0 1.363268 -1.921516 2.295220 54 53 0 3.871327 1.445454 2.301847 55 7 0 -1.379666 0.993114 0.246542 56 7 0 -2.954192 -0.512941 0.558722 57 7 0 1.448105 0.943840 -0.407252 58 7 0 2.984891 -0.616569 -0.775111 59 6 0 2.102707 0.530496 -2.815021 60 1 0 3.087856 0.565767 -3.281515 61 1 0 1.548800 1.441895 -3.033653 62 1 0 1.564948 -0.324749 -3.238651 63 6 0 3.959057 -1.402399 -1.464083 64 6 0 3.742545 -2.770648 -1.703450 65 6 0 2.468184 -3.470712 -1.314713 66 6 0 4.751489 -3.499434 -2.346380 67 1 0 4.589689 -4.557079 -2.534934 68 6 0 5.941220 -2.897289 -2.737937 69 1 0 6.711418 -3.480381 -3.233557 70 6 0 6.149538 -1.545811 -2.472238 71 1 0 7.086504 -1.073913 -2.753534 72 6 0 5.175597 -0.780954 -1.825734 73 6 0 5.453838 0.667757 -1.509113 74 1 0 4.878517 1.350603 -2.145581 75 1 0 6.510128 0.895388 -1.668976 76 1 0 5.210511 0.910080 -0.471118 77 1 0 1.796899 -3.558821 -2.175163 78 1 0 1.923679 -2.945022 -0.532674 79 1 0 2.680868 -4.483938 -0.962071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0551033 0.0346349 0.0333952 Leave Link 202 at Sun Oct 29 07:01:30 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5519.5564747784 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2611376464 Hartrees. Nuclear repulsion after empirical dispersion term = 5519.2953371321 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:01:30 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29004 LenP2D= 84885. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 783 784 784 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:01:33 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:01:33 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003291 0.000450 -0.000182 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97685390195 Leave Link 401 at Sun Oct 29 07:01:42 2023, MaxMem= 1073741824 cpu: 66.6 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28098600129 DIIS: error= 8.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28098600129 IErMin= 1 ErrMin= 8.33D-04 ErrMax= 8.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-04 BMatP= 6.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=5.72D-03 OVMax= 5.15D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -2029.28211249378 Delta-E= -0.001126492481 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28211249378 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 6.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.732D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.732D-01 0.107D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=4.15D-04 DE=-1.13D-03 OVMax= 1.05D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28212106381 Delta-E= -0.000008570037 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28212106381 IErMin= 1 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=4.15D-04 DE=-8.57D-06 OVMax= 1.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -2029.28213222512 Delta-E= -0.000011161304 Rises=F Damp=F DIIS: error= 9.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28213222512 IErMin= 2 ErrMin= 9.76D-05 ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 3.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D+00 0.586D+00 Coeff: 0.414D+00 0.586D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.28D-03 DE=-1.12D-05 OVMax= 1.91D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 1.00D+00 E= -2029.28213370227 Delta-E= -0.000001477157 Rises=F Damp=F DIIS: error= 9.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28213370227 IErMin= 2 ErrMin= 9.76D-05 ErrMax= 9.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01 0.487D+00 0.500D+00 Coeff: 0.130D-01 0.487D+00 0.500D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=6.41D-04 DE=-1.48D-06 OVMax= 9.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.01D+00 5.03D-01 E= -2029.28215052458 Delta-E= -0.000016822306 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28215052458 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.312D+00 0.337D+00 0.354D+00 Coeff: -0.284D-02 0.312D+00 0.337D+00 0.354D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=8.28D-05 DE=-1.68D-05 OVMax= 2.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.00D+00 1.01D+00 5.18D-01 3.66D-01 E= -2029.28215130715 Delta-E= -0.000000782567 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28215130715 IErMin= 5 ErrMin= 3.69D-06 ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 7.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.182D+00 0.198D+00 0.227D+00 0.396D+00 Coeff: -0.231D-02 0.182D+00 0.198D+00 0.227D+00 0.396D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.84D-05 DE=-7.83D-07 OVMax= 4.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.01D+00 5.17D-01 3.95D-01 5.78D-01 E= -2029.28215132812 Delta-E= -0.000000020977 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28215132812 IErMin= 6 ErrMin= 9.57D-07 ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.863D-01 0.940D-01 0.111D+00 0.252D+00 0.458D+00 Coeff: -0.119D-02 0.863D-01 0.940D-01 0.111D+00 0.252D+00 0.458D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=5.65D-06 DE=-2.10D-08 OVMax= 1.02D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 1.01D+00 5.17D-01 3.91D-01 5.94D-01 CP: 7.18D-01 E= -2029.28215132952 Delta-E= -0.000000001400 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28215132952 IErMin= 7 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-03 0.282D-01 0.308D-01 0.370D-01 0.102D+00 0.287D+00 Coeff-Com: 0.515D+00 Coeff: -0.419D-03 0.282D-01 0.308D-01 0.370D-01 0.102D+00 0.287D+00 Coeff: 0.515D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.10D-06 DE=-1.40D-09 OVMax= 3.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.01D+00 5.17D-01 3.90D-01 6.00D-01 CP: 7.68D-01 7.75D-01 E= -2029.28215132967 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28215132967 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04-0.115D-03-0.385D-04 0.353D-03 0.107D-01 0.781D-01 Coeff-Com: 0.271D+00 0.640D+00 Coeff: -0.132D-04-0.115D-03-0.385D-04 0.353D-03 0.107D-01 0.781D-01 Coeff: 0.271D+00 0.640D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=7.29D-07 DE=-1.48D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2029.28215133 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0225 KE= 1.984597773464D+03 PE=-1.575462402983D+04 EE= 6.221448767909D+03 Leave Link 502 at Sun Oct 29 07:05:08 2023, MaxMem= 1073741824 cpu: 1648.4 elap: 206.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29004 LenP2D= 84885. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:05:10 2023, MaxMem= 1073741824 cpu: 15.8 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:05:10 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:06:38 2023, MaxMem= 1073741824 cpu: 700.2 elap: 87.7 (Enter /opt/g16/l716.exe) Dipole =-3.54684453D-01 7.96426996D-01-3.94457419D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000015214 -0.000015127 0.000039648 2 13 -0.000021358 0.000074316 -0.000232389 3 6 -0.000183605 0.000121518 -0.000074173 4 6 -0.000063128 0.000028916 0.000046344 5 1 -0.000154734 0.000066652 -0.000079919 6 6 0.000132006 -0.000073099 -0.000051981 7 1 -0.000014514 -0.000005047 0.000028447 8 6 -0.000100825 0.000047650 0.000016798 9 1 0.000017027 -0.000041965 0.000003471 10 6 0.000055870 0.000090295 -0.000013254 11 6 -0.000015730 -0.000016506 0.000010494 12 1 0.000010699 -0.000042394 -0.000000336 13 6 -0.000071418 0.000048506 0.000016423 14 1 0.000020983 -0.000009058 -0.000024914 15 6 0.000122402 -0.000091791 -0.000019736 16 1 0.000028132 -0.000024742 -0.000040619 17 6 -0.000209553 0.000253240 0.000055499 18 6 0.000106601 -0.000170882 -0.000048674 19 6 -0.000314812 0.000163865 0.000042394 20 6 0.000067111 0.000320167 0.000210963 21 6 -0.000159341 -0.000281417 -0.000125552 22 1 0.000222993 0.000215903 -0.000026061 23 1 -0.000052542 0.000080950 -0.000011431 24 1 -0.000003826 -0.000002897 0.000011547 25 6 0.000007086 -0.000082139 0.000040954 26 1 -0.000012130 -0.000036583 0.000026954 27 1 -0.000059007 0.000107895 -0.000023729 28 1 -0.000054003 -0.000060591 -0.000013909 29 6 -0.000007348 0.000026986 -0.000021561 30 1 -0.000012126 -0.000041286 -0.000016235 31 1 -0.000030334 -0.000031723 0.000076191 32 1 0.000068295 -0.000035387 -0.000010018 33 6 0.000121579 0.000026934 -0.000105860 34 6 0.000048895 -0.000199472 0.000029765 35 6 -0.000005414 -0.000008508 -0.000034997 36 1 -0.000033353 0.000001336 0.000005365 37 6 0.000056181 -0.000010115 0.000037432 38 1 -0.000017057 0.000024059 0.000003462 39 6 -0.000044515 0.000036763 0.000007426 40 1 -0.000003943 0.000039946 0.000010473 41 6 0.000205255 0.000039807 0.000038753 42 6 0.000044480 0.000076312 0.000094271 43 1 -0.000004122 -0.000003573 0.000043264 44 1 -0.000039937 -0.000030486 -0.000002878 45 1 0.000042272 0.000037791 -0.000150002 46 6 -0.000151272 0.000004461 0.000011151 47 1 -0.000016268 0.000011562 0.000038062 48 1 0.000055384 0.000006592 0.000044486 49 1 0.000035369 0.000043209 -0.000046461 50 6 0.000105675 -0.000305410 -0.000646959 51 53 0.000009428 -0.000031999 -0.000000221 52 53 0.000151021 0.000246463 -0.000037356 53 53 -0.000237990 0.000020348 0.000097333 54 53 0.000123205 0.000024765 -0.000000532 55 7 0.000164049 -0.000410441 -0.000160898 56 7 0.000035194 -0.000134700 0.000316628 57 7 0.000235529 -0.000339869 0.000340508 58 7 0.000211915 0.000515987 0.000242716 59 6 0.000030134 -0.000001786 -0.000085159 60 1 -0.000193583 0.000011228 -0.000093394 61 1 -0.000051978 -0.000040198 -0.000039818 62 1 -0.000057140 0.000154517 -0.000105969 63 6 -0.000022517 -0.000511898 -0.000084260 64 6 0.000005176 0.000299084 -0.000063261 65 6 0.000087771 -0.000062959 -0.000089880 66 6 -0.000181360 0.000064355 0.000217290 67 1 0.000013841 0.000026707 -0.000018363 68 6 0.000136030 -0.000170982 -0.000002087 69 1 0.000024294 0.000014687 -0.000005065 70 6 0.000095969 0.000220178 -0.000062407 71 1 0.000021436 -0.000029706 -0.000002380 72 6 -0.000257558 -0.000128566 0.000063380 73 6 0.000100379 0.000070412 -0.000073079 74 1 0.000160964 0.000002647 0.000127953 75 1 0.000038297 0.000005912 0.000039199 76 1 -0.000078728 -0.000067377 0.000203901 77 1 -0.000162539 -0.000132255 -0.000018974 78 1 -0.000115786 -0.000077313 0.000233740 79 1 -0.000018745 0.000087325 -0.000107940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646959 RMS 0.000127954 Leave Link 716 at Sun Oct 29 07:06:38 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.001713615 RMS 0.000232709 Search for a local minimum. Step number 28 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23271D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -9.48D-07 DEPred=-3.67D-06 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.05D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 ITU= 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00087 0.00221 0.00279 0.00310 0.00342 Eigenvalues --- 0.00529 0.00891 0.00946 0.01042 0.01178 Eigenvalues --- 0.01325 0.01432 0.01485 0.01521 0.01534 Eigenvalues --- 0.01542 0.01562 0.01602 0.01651 0.01673 Eigenvalues --- 0.01695 0.01780 0.01798 0.01836 0.01848 Eigenvalues --- 0.01881 0.01928 0.01980 0.02017 0.02018 Eigenvalues --- 0.02034 0.02064 0.02086 0.02094 0.02097 Eigenvalues --- 0.02105 0.02110 0.02125 0.02125 0.02145 Eigenvalues --- 0.02148 0.02155 0.02168 0.02214 0.02275 Eigenvalues --- 0.02309 0.02371 0.02890 0.03211 0.03761 Eigenvalues --- 0.04161 0.04541 0.05169 0.05205 0.05252 Eigenvalues --- 0.05290 0.05614 0.05752 0.05792 0.05810 Eigenvalues --- 0.06073 0.06295 0.06313 0.06906 0.07093 Eigenvalues --- 0.07140 0.07156 0.07177 0.07331 0.07333 Eigenvalues --- 0.07344 0.07399 0.07411 0.07950 0.08250 Eigenvalues --- 0.08631 0.08790 0.08908 0.09114 0.09996 Eigenvalues --- 0.11340 0.12626 0.13437 0.14147 0.14572 Eigenvalues --- 0.14919 0.15531 0.15751 0.15950 0.15965 Eigenvalues --- 0.15975 0.15980 0.15990 0.15991 0.15993 Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16005 0.16009 0.16013 0.16020 0.16025 Eigenvalues --- 0.16034 0.16061 0.16076 0.16111 0.16172 Eigenvalues --- 0.16269 0.16281 0.16651 0.18079 0.18435 Eigenvalues --- 0.19540 0.19770 0.21264 0.22032 0.22058 Eigenvalues --- 0.22099 0.22192 0.22664 0.23360 0.23423 Eigenvalues --- 0.23463 0.23807 0.24146 0.24324 0.24638 Eigenvalues --- 0.24686 0.24888 0.24961 0.24983 0.25045 Eigenvalues --- 0.25277 0.25561 0.25621 0.26775 0.27785 Eigenvalues --- 0.28738 0.28805 0.29403 0.30345 0.32008 Eigenvalues --- 0.32200 0.32673 0.32797 0.32884 0.33014 Eigenvalues --- 0.33126 0.33194 0.33330 0.33392 0.33438 Eigenvalues --- 0.33455 0.33592 0.33691 0.33738 0.33837 Eigenvalues --- 0.33839 0.33940 0.33953 0.33979 0.33994 Eigenvalues --- 0.34007 0.34031 0.34051 0.34062 0.34129 Eigenvalues --- 0.34163 0.34323 0.34520 0.34741 0.34816 Eigenvalues --- 0.34818 0.34823 0.34856 0.34931 0.34952 Eigenvalues --- 0.34966 0.34977 0.35022 0.35056 0.35087 Eigenvalues --- 0.35390 0.35846 0.37209 0.37318 0.38256 Eigenvalues --- 0.39372 0.39833 0.40296 0.40345 0.40711 Eigenvalues --- 0.40957 0.41050 0.41366 0.41397 0.41922 Eigenvalues --- 0.42469 0.42592 0.42885 0.43375 0.45044 Eigenvalues --- 0.45174 0.45254 0.45331 0.45510 0.45894 Eigenvalues --- 0.46234 0.46351 0.46483 0.47278 0.49935 Eigenvalues --- 0.49996 0.53707 0.55378 0.69084 0.71859 Eigenvalues --- 3.08613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.18770702D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.48D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8844102561D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.21D-07 Info= 0 Equed=N FErr= 1.05D-10 BErr= 8.57D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.04D-07 Info= 0 Equed=N FErr= 1.03D-10 BErr= 4.23D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.02D-06 Info= 0 Equed=N FErr= 8.35D-11 BErr= 4.46D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29323 0.21925 0.28114 -1.70804 1.02103 RFO-DIIS coefs: 0.04953 -0.30273 0.14658 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03197952 RMS(Int)= 0.00059142 Iteration 2 RMS(Cart)= 0.00073313 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000867 ITry= 1 IFail=0 DXMaxC= 2.83D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74962 -0.00001 0.00080 -0.00066 0.00013 4.74975 R2 4.73165 -0.00028 0.00069 -0.00043 0.00026 4.73191 R3 3.62237 -0.00004 0.00185 -0.00038 0.00148 3.62384 R4 3.62749 0.00005 -0.00175 0.00014 -0.00161 3.62588 R5 4.73324 -0.00017 -0.00014 -0.00068 -0.00082 4.73242 R6 4.74879 -0.00005 0.00069 -0.00042 0.00028 4.74907 R7 3.65139 0.00005 0.00050 0.00086 0.00138 3.65276 R8 3.62621 0.00027 -0.00319 0.00095 -0.00226 3.62395 R9 2.62341 -0.00003 0.00021 -0.00016 0.00005 2.62346 R10 2.71113 0.00016 0.00062 -0.00067 -0.00005 2.71107 R11 2.68256 -0.00006 -0.00095 0.00050 -0.00045 2.68211 R12 2.04620 -0.00016 0.00028 -0.00036 -0.00008 2.04612 R13 2.65363 -0.00030 0.00020 -0.00016 0.00004 2.65367 R14 2.05064 -0.00002 0.00009 -0.00008 0.00001 2.05066 R15 2.59004 -0.00026 -0.00016 0.00013 -0.00003 2.59001 R16 2.05138 -0.00004 0.00009 -0.00009 -0.00001 2.05138 R17 2.68015 -0.00011 0.00035 -0.00024 0.00011 2.68027 R18 2.67904 -0.00011 0.00009 -0.00012 -0.00002 2.67902 R19 2.73360 0.00050 -0.00013 0.00018 0.00005 2.73364 R20 2.05153 -0.00004 0.00008 -0.00008 -0.00000 2.05153 R21 2.58955 -0.00032 0.00018 -0.00004 0.00014 2.58969 R22 2.05058 -0.00003 0.00009 -0.00010 -0.00001 2.05057 R23 2.65376 -0.00020 -0.00010 0.00005 -0.00005 2.65371 R24 2.04742 -0.00002 0.00022 -0.00023 -0.00001 2.04740 R25 2.62618 -0.00007 0.00044 -0.00025 0.00019 2.62637 R26 2.71308 0.00044 -0.00003 -0.00043 -0.00045 2.71263 R27 2.69376 0.00027 -0.00106 0.00076 -0.00030 2.69346 R28 2.91267 -0.00008 -0.00000 0.00009 0.00008 2.91276 R29 2.59171 -0.00049 -0.00050 -0.00079 -0.00129 2.59042 R30 2.52853 0.00032 0.00006 0.00041 0.00047 2.52900 R31 2.92453 0.00007 -0.00073 0.00034 -0.00039 2.92415 R32 2.91969 -0.00014 0.00095 -0.00051 0.00044 2.92014 R33 2.91270 -0.00007 0.00013 -0.00002 0.00011 2.91281 R34 2.05847 -0.00030 0.00036 -0.00053 -0.00018 2.05829 R35 2.05733 -0.00009 0.00029 -0.00023 0.00005 2.05738 R36 2.06676 -0.00001 0.00007 -0.00006 0.00002 2.06677 R37 2.06804 -0.00003 0.00003 -0.00005 -0.00003 2.06801 R38 2.06233 -0.00011 0.00021 -0.00024 -0.00003 2.06229 R39 2.06187 -0.00006 0.00008 -0.00022 -0.00013 2.06174 R40 2.05818 -0.00004 -0.00001 -0.00011 -0.00012 2.05805 R41 2.06367 0.00006 0.00011 -0.00002 0.00009 2.06376 R42 2.06590 0.00001 0.00014 -0.00002 0.00011 2.06602 R43 2.66892 0.00005 -0.00004 0.00000 -0.00004 2.66887 R44 2.65683 -0.00019 0.00002 -0.00010 -0.00008 2.65674 R45 2.69745 0.00016 -0.00032 0.00023 -0.00009 2.69736 R46 2.63980 -0.00001 0.00015 -0.00004 0.00011 2.63991 R47 2.85031 0.00007 -0.00010 0.00024 0.00015 2.85046 R48 2.05244 -0.00003 0.00009 -0.00007 0.00002 2.05246 R49 2.63384 -0.00004 0.00012 -0.00013 -0.00001 2.63384 R50 2.05171 -0.00003 0.00007 -0.00008 -0.00001 2.05170 R51 2.62611 -0.00001 0.00005 0.00003 0.00007 2.62618 R52 2.05337 -0.00004 0.00010 -0.00010 0.00000 2.05338 R53 2.64730 -0.00008 0.00016 -0.00022 -0.00006 2.64724 R54 2.84594 0.00005 -0.00035 0.00040 0.00005 2.84598 R55 2.06313 -0.00002 -0.00041 0.00001 -0.00040 2.06273 R56 2.06479 -0.00004 0.00016 -0.00011 0.00004 2.06483 R57 2.06891 -0.00016 0.00052 -0.00038 0.00014 2.06905 R58 2.06918 -0.00003 0.00016 -0.00012 0.00004 2.06922 R59 2.05395 -0.00002 0.00034 -0.00012 0.00023 2.05418 R60 2.06864 -0.00007 0.00014 -0.00021 -0.00007 2.06857 R61 2.57235 -0.00043 -0.00170 -0.00056 -0.00225 2.57010 R62 2.51781 -0.00045 0.00228 -0.00085 0.00143 2.51923 R63 2.82554 -0.00029 0.00027 -0.00010 0.00017 2.82571 R64 2.69987 0.00047 -0.00070 0.00037 -0.00033 2.69954 R65 2.06091 0.00015 -0.00024 -0.00009 -0.00033 2.06058 R66 2.05734 -0.00007 0.00026 -0.00021 0.00005 2.05739 R67 2.07017 -0.00019 0.00026 -0.00057 -0.00031 2.06986 R68 2.65658 -0.00004 0.00009 -0.00018 -0.00010 2.65648 R69 2.67044 0.00002 0.00119 0.00026 0.00145 2.67189 R70 2.84415 -0.00010 0.00053 0.00023 0.00077 2.84491 R71 2.64727 0.00012 0.00037 0.00008 0.00046 2.64773 R72 2.06902 -0.00010 0.00033 -0.00008 0.00025 2.06928 R73 2.05661 -0.00026 -0.00066 -0.00051 -0.00117 2.05544 R74 2.06683 -0.00004 0.00059 -0.00013 0.00047 2.06730 R75 2.05307 -0.00003 0.00022 -0.00008 0.00014 2.05321 R76 2.62621 -0.00021 -0.00027 -0.00031 -0.00058 2.62563 R77 2.05176 -0.00003 0.00009 -0.00009 -0.00000 2.05176 R78 2.63241 -0.00001 0.00025 0.00006 0.00030 2.63272 R79 2.05252 -0.00003 0.00009 -0.00006 0.00002 2.05255 R80 2.63990 -0.00022 -0.00016 -0.00034 -0.00050 2.63939 R81 2.85119 -0.00009 0.00039 0.00012 0.00052 2.85171 R82 2.07213 0.00016 0.00025 -0.00012 0.00013 2.07226 R83 2.06415 -0.00003 0.00006 -0.00005 0.00000 2.06415 R84 2.06609 -0.00023 0.00008 -0.00029 -0.00021 2.06588 A1 1.98060 -0.00008 -0.00057 0.00064 0.00008 1.98068 A2 1.95312 0.00004 -0.00413 0.00201 -0.00211 1.95101 A3 2.07283 -0.00009 0.00172 -0.00142 0.00030 2.07313 A4 2.13774 0.00004 0.00433 -0.00344 0.00088 2.13862 A5 1.98671 0.00016 -0.00045 0.00159 0.00113 1.98785 A6 1.22210 -0.00006 -0.00038 0.00008 -0.00030 1.22180 A7 1.98257 -0.00008 -0.00258 0.00027 -0.00233 1.98024 A8 2.17685 0.00034 -0.00275 0.00103 -0.00173 2.17512 A9 1.97761 0.00007 0.01055 -0.00108 0.00949 1.98711 A10 1.93007 -0.00016 0.00165 -0.00079 0.00087 1.93094 A11 2.05720 -0.00000 -0.00624 0.00066 -0.00557 2.05164 A12 1.22925 -0.00018 0.00006 -0.00019 -0.00013 1.22912 A13 2.09178 0.00001 -0.00004 -0.00018 -0.00023 2.09155 A14 2.04100 -0.00122 -0.00022 0.00008 -0.00014 2.04086 A15 2.14574 0.00120 0.00031 0.00011 0.00042 2.14616 A16 2.06289 -0.00020 -0.00019 -0.00015 -0.00034 2.06254 A17 2.13954 0.00038 -0.00009 0.00029 0.00020 2.13974 A18 2.08012 -0.00018 0.00028 -0.00012 0.00016 2.08028 A19 2.09013 0.00009 0.00002 0.00007 0.00009 2.09021 A20 2.07927 -0.00017 -0.00001 -0.00010 -0.00011 2.07916 A21 2.11342 0.00008 0.00001 0.00002 0.00004 2.11346 A22 2.11159 -0.00002 0.00005 -0.00002 0.00003 2.11163 A23 2.10615 0.00001 0.00007 -0.00011 -0.00004 2.10610 A24 2.06508 0.00001 -0.00014 0.00013 -0.00001 2.06507 A25 2.06357 -0.00056 -0.00020 0.00021 0.00001 2.06358 A26 2.10981 0.00030 0.00005 -0.00003 0.00001 2.10983 A27 2.10973 0.00026 0.00015 -0.00018 -0.00003 2.10969 A28 2.06539 -0.00004 0.00006 -0.00013 -0.00007 2.06532 A29 2.10641 0.00005 0.00017 0.00003 0.00020 2.10661 A30 2.11138 -0.00001 -0.00023 0.00009 -0.00013 2.11125 A31 2.11378 0.00006 -0.00004 0.00002 -0.00002 2.11376 A32 2.07995 -0.00014 -0.00010 -0.00008 -0.00017 2.07978 A33 2.08920 0.00007 0.00015 0.00006 0.00021 2.08941 A34 2.07648 -0.00016 0.00069 -0.00007 0.00062 2.07710 A35 2.14177 0.00039 -0.00029 0.00011 -0.00018 2.14159 A36 2.06420 -0.00023 -0.00040 -0.00002 -0.00042 2.06378 A37 2.08856 -0.00010 0.00050 -0.00008 0.00042 2.08898 A38 2.02560 -0.00163 -0.00164 0.00043 -0.00120 2.02440 A39 2.16771 0.00171 0.00119 -0.00030 0.00089 2.16860 A40 2.03682 -0.00051 -0.00017 0.00023 0.00006 2.03688 A41 2.20656 0.00097 0.00052 -0.00041 0.00011 2.20667 A42 2.03967 -0.00046 -0.00038 0.00019 -0.00019 2.03948 A43 2.17272 -0.00034 0.00150 -0.00079 0.00070 2.17341 A44 2.21115 0.00036 -0.00123 0.00077 -0.00047 2.21068 A45 1.89625 -0.00002 -0.00048 0.00027 -0.00020 1.89605 A46 1.91054 0.00007 0.00096 -0.00012 0.00083 1.91137 A47 1.95284 -0.00001 -0.00073 0.00061 -0.00012 1.95272 A48 1.93532 -0.00003 -0.00103 0.00046 -0.00057 1.93475 A49 1.87113 -0.00000 -0.00032 -0.00002 -0.00034 1.87079 A50 1.87829 -0.00006 0.00097 -0.00091 0.00006 1.87835 A51 1.91312 0.00003 0.00026 -0.00010 0.00016 1.91328 A52 1.94969 -0.00008 0.00062 -0.00069 -0.00008 1.94962 A53 1.95788 -0.00002 0.00028 -0.00003 0.00025 1.95813 A54 1.88321 0.00002 0.00013 -0.00005 0.00008 1.88329 A55 1.90453 0.00006 -0.00063 0.00045 -0.00018 1.90435 A56 1.88077 0.00003 -0.00042 0.00024 -0.00018 1.88059 A57 1.88497 0.00001 -0.00002 0.00012 0.00009 1.88507 A58 1.88632 -0.00003 -0.00036 0.00008 -0.00028 1.88603 A59 1.94560 0.00009 -0.00058 0.00044 -0.00013 1.94546 A60 1.96120 -0.00009 0.00047 -0.00050 -0.00003 1.96118 A61 1.87837 -0.00001 0.00025 -0.00015 0.00011 1.87848 A62 1.87967 0.00004 0.00010 0.00015 0.00025 1.87992 A63 1.90951 -0.00000 0.00013 -0.00003 0.00010 1.90961 A64 1.96907 0.00004 -0.00026 0.00041 0.00014 1.96921 A65 1.94164 -0.00005 -0.00071 -0.00009 -0.00081 1.94083 A66 1.89420 -0.00010 0.00032 -0.00060 -0.00028 1.89392 A67 1.89473 0.00000 0.00118 -0.00018 0.00099 1.89572 A68 1.88364 0.00003 -0.00042 0.00012 -0.00030 1.88333 A69 1.87756 0.00008 -0.00010 0.00036 0.00027 1.87783 A70 2.11607 -0.00005 0.00009 -0.00009 -0.00000 2.11607 A71 2.05208 0.00039 0.00039 0.00075 0.00113 2.05321 A72 2.11047 -0.00034 -0.00040 -0.00065 -0.00104 2.10943 A73 2.06630 -0.00001 -0.00008 -0.00001 -0.00009 2.06621 A74 2.12429 0.00009 0.00059 0.00012 0.00071 2.12500 A75 2.09124 -0.00008 -0.00060 -0.00008 -0.00068 2.09056 A76 2.07536 -0.00002 0.00002 -0.00009 -0.00007 2.07529 A77 2.11249 0.00002 0.00003 0.00006 0.00009 2.11259 A78 2.09517 0.00000 -0.00005 0.00003 -0.00002 2.09515 A79 2.09636 0.00002 0.00000 0.00001 0.00001 2.09637 A80 2.08885 -0.00004 0.00006 -0.00008 -0.00002 2.08882 A81 2.09783 0.00002 -0.00006 0.00007 0.00002 2.09785 A82 2.09577 0.00002 0.00001 0.00006 0.00007 2.09584 A83 2.11676 -0.00002 -0.00014 0.00002 -0.00012 2.11664 A84 2.07065 -0.00001 0.00014 -0.00008 0.00005 2.07070 A85 2.06330 0.00010 0.00010 0.00009 0.00019 2.06349 A86 2.14070 -0.00024 -0.00015 -0.00029 -0.00044 2.14026 A87 2.07917 0.00014 0.00005 0.00019 0.00024 2.07941 A88 1.97105 0.00003 0.00073 -0.00006 0.00067 1.97171 A89 1.92878 -0.00005 0.00042 -0.00029 0.00014 1.92892 A90 1.93494 0.00005 -0.00135 0.00046 -0.00089 1.93406 A91 1.88275 0.00001 0.00045 0.00009 0.00053 1.88328 A92 1.86027 -0.00004 0.00003 -0.00028 -0.00024 1.86002 A93 1.88237 -0.00001 -0.00029 0.00007 -0.00022 1.88215 A94 1.93520 0.00006 -0.00026 0.00025 -0.00001 1.93520 A95 1.96728 -0.00008 -0.00030 0.00000 -0.00029 1.96699 A96 1.92808 -0.00003 0.00034 -0.00030 0.00004 1.92812 A97 1.88000 0.00002 -0.00006 0.00001 -0.00005 1.87995 A98 1.87548 -0.00000 -0.00008 -0.00006 -0.00014 1.87534 A99 1.87417 0.00003 0.00037 0.00009 0.00046 1.87464 A100 1.93846 0.00027 -0.00127 0.00115 -0.00012 1.93833 A101 2.17368 0.00005 0.00079 -0.00089 -0.00009 2.17358 A102 2.16918 -0.00030 0.00047 -0.00018 0.00029 2.16947 A103 2.17620 -0.00035 0.00345 0.00001 0.00343 2.17963 A104 1.57417 0.00017 -0.00026 0.00014 -0.00013 1.57404 A105 2.12146 -0.00020 0.00279 -0.00022 0.00254 2.12400 A106 1.58986 -0.00009 0.00101 -0.00040 0.00060 1.59046 A107 2.41268 0.00011 -0.00198 0.00091 -0.00109 2.41159 A108 2.28060 -0.00002 0.00095 -0.00048 0.00044 2.28105 A109 2.26830 -0.00061 0.00368 -0.00104 0.00261 2.27092 A110 1.54386 -0.00000 0.00015 -0.00049 -0.00035 1.54351 A111 2.07420 -0.00001 0.00424 -0.00188 0.00233 2.07654 A112 1.56832 -0.00008 0.00053 -0.00046 0.00007 1.56840 A113 2.51691 0.00042 -0.00110 0.00066 -0.00035 2.51656 A114 2.18313 -0.00038 -0.00135 -0.00010 -0.00140 2.18172 A115 1.94641 -0.00022 0.00045 -0.00000 0.00045 1.94686 A116 1.93930 0.00001 -0.00013 -0.00030 -0.00043 1.93887 A117 1.86912 0.00002 -0.00030 0.00019 -0.00011 1.86901 A118 1.92476 0.00007 0.00008 -0.00021 -0.00013 1.92463 A119 1.87891 0.00010 -0.00092 0.00039 -0.00054 1.87838 A120 1.90302 0.00002 0.00080 -0.00003 0.00077 1.90379 A121 2.10881 0.00088 -0.00018 0.00011 -0.00007 2.10874 A122 2.05841 -0.00070 0.00053 0.00015 0.00068 2.05909 A123 2.11417 -0.00018 -0.00045 -0.00023 -0.00068 2.11349 A124 2.14021 0.00042 0.00293 0.00026 0.00318 2.14340 A125 2.06413 -0.00004 -0.00015 0.00007 -0.00008 2.06404 A126 2.07874 -0.00038 -0.00273 -0.00033 -0.00306 2.07568 A127 1.93219 -0.00005 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-3.12802 D157 1.06470 -0.00001 -0.00385 -0.00281 -0.00665 1.05805 D158 0.06880 -0.00001 0.00538 -0.00013 0.00524 0.07404 D159 2.44153 -0.00078 0.01232 -0.00281 0.00951 2.45104 D160 -3.13631 0.00030 0.00535 0.00117 0.00652 -3.12979 D161 -0.76358 -0.00047 0.01230 -0.00151 0.01079 -0.75279 D162 -0.06925 0.00001 -0.00547 0.00013 -0.00535 -0.07460 D163 -3.06589 0.00015 0.00290 -0.00043 0.00253 -3.06336 D164 3.13567 -0.00031 -0.00545 -0.00113 -0.00661 3.12905 D165 0.13902 -0.00017 0.00292 -0.00169 0.00127 0.14029 D166 2.41004 -0.00020 -0.00419 -0.00355 -0.00775 2.40229 D167 0.25487 -0.00014 -0.00453 -0.00307 -0.00760 0.24727 D168 -1.82173 -0.00019 -0.00524 -0.00297 -0.00822 -1.82996 D169 -0.80330 0.00017 -0.00428 -0.00204 -0.00632 -0.80962 D170 -2.95847 0.00023 -0.00462 -0.00156 -0.00617 -2.96464 D171 1.24810 0.00018 -0.00533 -0.00146 -0.00679 1.24131 D172 1.51258 -0.00037 -0.02178 0.00268 -0.01910 1.49349 D173 -1.56544 -0.00047 -0.01979 0.00203 -0.01775 -1.58319 D174 -1.87857 -0.00077 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0.00409 0.00015 0.00423 -0.00987 D193 3.13022 0.00004 0.00439 -0.00010 0.00427 3.13450 D194 3.13981 0.00001 0.00005 0.00026 0.00031 3.14012 D195 0.01592 -0.00003 0.00190 0.00044 0.00233 0.01826 D196 0.00098 0.00002 0.00035 0.00000 0.00035 0.00133 D197 -3.12291 -0.00002 0.00220 0.00018 0.00238 -3.12053 D198 3.11563 0.00008 -0.00322 -0.00048 -0.00369 3.11193 D199 -0.00842 0.00003 -0.00190 -0.00007 -0.00197 -0.01039 D200 -0.00827 0.00004 -0.00137 -0.00030 -0.00167 -0.00995 D201 -3.13233 -0.00001 -0.00006 0.00011 0.00005 -3.13227 D202 -0.01814 0.00003 -0.00130 -0.00045 -0.00175 -0.01989 D203 3.10329 0.00021 -0.00370 -0.00124 -0.00493 3.09836 D204 3.14080 -0.00003 -0.00000 -0.00005 -0.00005 3.14075 D205 -0.02096 0.00015 -0.00240 -0.00083 -0.00323 -0.02419 D206 -1.27478 0.00014 -0.02076 0.00020 -0.02056 -1.29535 D207 2.92618 0.00016 -0.01985 -0.00012 -0.01997 2.90621 D208 0.82961 0.00009 -0.01952 0.00050 -0.01902 0.81059 D209 1.88766 -0.00005 -0.01828 0.00101 -0.01727 1.87039 D210 -0.19456 -0.00003 -0.01737 0.00069 -0.01668 -0.21124 D211 -2.29113 -0.00010 -0.01704 0.00132 -0.01572 -2.30685 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.282600 0.001800 NO RMS Displacement 0.032041 0.001200 NO Predicted change in Energy=-3.387037D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:06:38 2023, MaxMem= 1073741824 cpu: 1.6 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.23D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.121284 -0.113860 -1.126604 2 13 0 2.379148 -0.066109 0.962257 3 6 0 -1.224146 2.406281 0.157566 4 6 0 -2.362634 3.182763 0.325569 5 1 0 -3.305717 2.677839 0.492957 6 6 0 -2.341550 4.584377 0.241975 7 1 0 -3.255306 5.147347 0.402257 8 6 0 -1.167334 5.216191 -0.075035 9 1 0 -1.119932 6.297275 -0.161137 10 6 0 0.009422 4.468275 -0.334924 11 6 0 1.176791 5.169862 -0.728405 12 1 0 1.126825 6.251689 -0.804112 13 6 0 2.337513 4.496439 -1.006324 14 1 0 3.237348 5.027403 -1.299319 15 6 0 2.364076 3.098007 -0.881050 16 1 0 3.298700 2.573828 -1.040913 17 6 0 1.248437 2.355801 -0.512180 18 6 0 0.013682 3.026391 -0.218510 19 6 0 -2.231785 0.430939 1.167844 20 6 0 -2.242940 0.767099 2.672063 21 6 0 -2.174949 -0.541740 3.494705 22 1 0 -1.324862 -1.157100 3.203088 23 1 0 -3.087080 -1.129800 3.408006 24 1 0 -2.045660 -0.271432 4.546547 25 6 0 -3.537205 1.501482 3.088499 26 1 0 -3.492334 1.683075 4.166738 27 1 0 -4.422078 0.893650 2.892249 28 1 0 -3.643930 2.467791 2.593328 29 6 0 -1.017707 1.621503 3.052453 30 1 0 -1.050994 2.622216 2.624024 31 1 0 -0.088306 1.139776 2.741281 32 1 0 -0.989269 1.722509 4.140694 33 6 0 -3.948055 -1.402987 1.064676 34 6 0 -5.291477 -0.968078 1.038511 35 6 0 -6.279979 -1.836666 1.507526 36 1 0 -7.314337 -1.505399 1.504691 37 6 0 -5.958765 -3.117728 1.952823 38 1 0 -6.739354 -3.780979 2.312754 39 6 0 -4.638181 -3.548833 1.913857 40 1 0 -4.383837 -4.554669 2.236817 41 6 0 -3.612055 -2.709059 1.461912 42 6 0 -5.682526 0.366671 0.454742 43 1 0 -5.077254 1.191668 0.834875 44 1 0 -6.729471 0.588978 0.674729 45 1 0 -5.561271 0.365930 -0.633417 46 6 0 -2.199522 -3.230287 1.427290 47 1 0 -1.877682 -3.551816 2.423295 48 1 0 -1.487533 -2.489309 1.072824 49 1 0 -2.127595 -4.097518 0.763234 50 6 0 2.187108 0.305249 -1.332908 51 53 0 -3.403141 1.225811 -2.823543 52 53 0 -0.862382 -2.037786 -2.118457 53 53 0 1.354682 -1.902313 2.322506 54 53 0 3.913578 1.421627 2.284316 55 7 0 -1.386037 0.999328 0.250940 56 7 0 -2.954258 -0.514223 0.554882 57 7 0 1.445780 0.949334 -0.392007 58 7 0 2.965052 -0.623486 -0.776615 59 6 0 2.082668 0.545544 -2.805073 60 1 0 3.065628 0.581414 -3.275713 61 1 0 1.530535 1.460206 -3.014507 62 1 0 1.541237 -0.305314 -3.232422 63 6 0 3.929092 -1.411595 -1.476771 64 6 0 3.717711 -2.784610 -1.691891 65 6 0 2.463055 -3.494565 -1.258043 66 6 0 4.715554 -3.514087 -2.351668 67 1 0 4.557018 -4.575318 -2.522426 68 6 0 5.889929 -2.908784 -2.781730 69 1 0 6.651216 -3.492690 -3.289998 70 6 0 6.096048 -1.552970 -2.536333 71 1 0 7.023276 -1.078862 -2.844907 72 6 0 5.133784 -0.787188 -1.874204 73 6 0 5.414468 0.665179 -1.575695 74 1 0 4.836006 1.342012 -2.215849 75 1 0 6.469815 0.890150 -1.745267 76 1 0 5.178777 0.918191 -0.538605 77 1 0 1.804179 -3.673407 -2.114170 78 1 0 1.894341 -2.929223 -0.523181 79 1 0 2.706652 -4.469395 -0.825462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0550867 0.0346265 0.0334222 Leave Link 202 at Sun Oct 29 07:06:39 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5520.4043126333 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2612113132 Hartrees. Nuclear repulsion after empirical dispersion term = 5520.1431013201 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:06:39 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29010 LenP2D= 84909. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 775 779 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:06:42 2023, MaxMem= 1073741824 cpu: 24.2 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:06:42 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000256 -0.000468 0.000682 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97679066653 Leave Link 401 at Sun Oct 29 07:06:51 2023, MaxMem= 1073741824 cpu: 67.6 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27849822679 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27849822679 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.540 Goal= None Shift= 0.000 GapD= 0.540 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.61D-04 MaxDP=1.03D-02 OVMax= 1.36D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 E= -2029.28216936814 Delta-E= -0.003671141347 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28216936814 IErMin= 2 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.803D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.802D-01 0.108D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.45D-03 DE=-3.67D-03 OVMax= 2.04D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.04D+00 E= -2029.28221369875 Delta-E= -0.000044330609 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28221369875 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.502D-01 0.637D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.502D-01 0.636D+00 0.414D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=8.47D-04 DE=-4.43D-05 OVMax= 1.37D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28218716913 Delta-E= 0.000026529623 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28218716913 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 2.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=8.47D-04 DE= 2.65D-05 OVMax= 1.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-04 CP: 1.00D+00 E= -2029.28219929934 Delta-E= -0.000012130216 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28219929934 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 2.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.397D+00 0.603D+00 Coeff-En: 0.227D+00 0.773D+00 Coeff: 0.397D+00 0.603D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.26D-03 DE=-1.21D-05 OVMax= 2.26D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.00D+00 E= -2029.28219269652 Delta-E= 0.000006602824 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28219929934 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 1.71D-05 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: -0.267D-02 0.542D+00 0.461D+00 Coeff-En: 0.000D+00 0.559D+00 0.441D+00 Coeff: -0.121D-02 0.551D+00 0.450D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.35D-06 MaxDP=6.35D-04 DE= 6.60D-06 OVMax= 1.18D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.01D+00 4.70D-01 E= -2029.28221534991 Delta-E= -0.000022653388 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28221534991 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.375D+00 0.308D+00 0.321D+00 Coeff: -0.425D-02 0.375D+00 0.308D+00 0.321D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=6.81D-05 DE=-2.27D-05 OVMax= 1.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.01D+00 4.58D-01 4.01D-01 E= -2029.28221558942 Delta-E= -0.000000239510 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28221558942 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02 0.176D+00 0.144D+00 0.172D+00 0.509D+00 Coeff: -0.213D-02 0.176D+00 0.144D+00 0.172D+00 0.509D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=7.02D-06 DE=-2.40D-07 OVMax= 1.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 1.00D+00 1.01D+00 4.60D-01 4.21D-01 8.25D-01 E= -2029.28221559174 Delta-E= -0.000000002328 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28221559174 IErMin= 6 ErrMin= 6.86D-07 ErrMax= 6.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-03 0.588D-01 0.480D-01 0.642D-01 0.326D+00 0.504D+00 Coeff: -0.753D-03 0.588D-01 0.480D-01 0.642D-01 0.326D+00 0.504D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=2.76D-06 DE=-2.33D-09 OVMax= 5.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.01D+00 4.59D-01 4.21D-01 8.47D-01 CP: 7.53D-01 E= -2029.28221559223 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28221559223 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-04 0.347D-02 0.272D-02 0.666D-02 0.894D-01 0.255D+00 Coeff-Com: 0.643D+00 Coeff: -0.627D-04 0.347D-02 0.272D-02 0.666D-02 0.894D-01 0.255D+00 Coeff: 0.643D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=8.75D-07 DE=-4.87D-10 OVMax= 2.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.45D-09 CP: 1.00D+00 1.01D+00 4.59D-01 4.21D-01 8.57D-01 CP: 7.83D-01 7.44D-01 E= -2029.28221559221 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28221559223 IErMin= 8 ErrMin= 9.54D-08 ErrMax= 9.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-04-0.421D-02-0.352D-02-0.270D-02 0.230D-01 0.113D+00 Coeff-Com: 0.424D+00 0.450D+00 Coeff: 0.420D-04-0.421D-02-0.352D-02-0.270D-02 0.230D-01 0.113D+00 Coeff: 0.424D+00 0.450D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=4.04D-07 DE= 1.64D-11 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -2029.28221559 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0225 KE= 1.984598706752D+03 PE=-1.575632086406D+04 EE= 6.222296840400D+03 Leave Link 502 at Sun Oct 29 07:10:22 2023, MaxMem= 1073741824 cpu: 1688.7 elap: 211.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29010 LenP2D= 84909. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:10:25 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:10:25 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:11:52 2023, MaxMem= 1073741824 cpu: 695.8 elap: 87.1 (Enter /opt/g16/l716.exe) Dipole =-3.90046438D-01 7.92629429D-01-7.25768119D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000040499 0.000194656 -0.000008124 2 13 0.000042227 0.000174691 -0.000310024 3 6 -0.000025502 0.000154449 -0.000149964 4 6 -0.000067726 -0.000031737 0.000037751 5 1 -0.000129617 0.000068429 -0.000092170 6 6 0.000125147 -0.000086025 -0.000047892 7 1 -0.000018863 -0.000013423 0.000028536 8 6 -0.000142705 0.000042136 0.000022359 9 1 0.000016402 -0.000038775 0.000003373 10 6 0.000082641 0.000117822 -0.000006613 11 6 -0.000047065 -0.000022380 0.000003619 12 1 0.000016244 -0.000036709 0.000003114 13 6 -0.000026890 0.000071516 0.000018672 14 1 0.000018205 -0.000018926 -0.000030765 15 6 0.000161374 -0.000151515 -0.000057462 16 1 0.000038451 0.000012879 -0.000021079 17 6 -0.000505281 0.000400556 0.000230486 18 6 0.000112759 -0.000146944 -0.000019162 19 6 -0.000161345 0.000138625 -0.000085522 20 6 0.000145482 0.000453139 0.000220925 21 6 -0.000164433 -0.000332369 -0.000146483 22 1 0.000135973 0.000167069 -0.000018771 23 1 -0.000052221 0.000088938 -0.000003982 24 1 0.000013417 -0.000001719 0.000025114 25 6 -0.000089821 -0.000122898 0.000073856 26 1 0.000000900 -0.000021430 0.000020808 27 1 -0.000039474 0.000112307 -0.000039505 28 1 -0.000035342 -0.000046111 0.000003588 29 6 -0.000001088 -0.000055586 -0.000081195 30 1 -0.000016366 -0.000025035 0.000005250 31 1 -0.000024265 0.000034981 0.000084067 32 1 0.000054782 -0.000047782 0.000007428 33 6 0.000019585 0.000037064 -0.000198475 34 6 0.000019050 -0.000179745 0.000042234 35 6 -0.000021671 -0.000021736 -0.000043655 36 1 -0.000031365 -0.000003296 0.000012038 37 6 0.000043804 0.000021691 0.000022768 38 1 -0.000013745 0.000021845 0.000008556 39 6 -0.000066775 0.000035793 0.000026638 40 1 0.000003397 0.000038879 0.000010801 41 6 0.000214395 -0.000024912 -0.000010511 42 6 0.000040713 0.000028296 0.000102141 43 1 -0.000015504 0.000007184 0.000017867 44 1 -0.000033081 -0.000024564 0.000007774 45 1 0.000011904 0.000057009 -0.000120290 46 6 -0.000146166 0.000015757 0.000032525 47 1 -0.000016852 0.000007739 0.000046605 48 1 0.000086968 -0.000074362 0.000028647 49 1 0.000019480 0.000033680 -0.000034532 50 6 -0.000289844 -0.000459005 -0.000379393 51 53 0.000037955 -0.000060078 -0.000029951 52 53 0.000101065 0.000072867 -0.000055493 53 53 -0.000189087 -0.000050478 0.000157450 54 53 0.000059392 0.000068590 0.000031731 55 7 -0.000110262 -0.000515597 0.000107139 56 7 0.000231047 -0.000098698 0.000416767 57 7 0.000572113 -0.000363278 -0.000111738 58 7 0.000262900 0.000368814 0.000409873 59 6 0.000078882 -0.000033025 -0.000078301 60 1 0.000001603 0.000014631 -0.000026335 61 1 -0.000046788 -0.000055655 -0.000023607 62 1 -0.000025918 0.000145634 -0.000089433 63 6 -0.000110300 -0.000302119 -0.000148415 64 6 0.000003392 0.000299373 0.000120411 65 6 0.000099925 0.000001542 -0.000042715 66 6 -0.000136047 0.000057182 0.000211851 67 1 0.000032788 0.000036223 -0.000001731 68 6 0.000062217 -0.000189188 -0.000049277 69 1 0.000025643 0.000026393 0.000015290 70 6 0.000097342 0.000169703 -0.000107957 71 1 0.000031312 -0.000024826 0.000015362 72 6 -0.000149739 -0.000144188 -0.000020062 73 6 0.000039964 0.000084970 0.000055606 74 1 0.000033552 0.000030503 -0.000043470 75 1 0.000030624 -0.000020705 0.000001885 76 1 -0.000078476 -0.000059488 0.000101207 77 1 -0.000096721 -0.000102574 -0.000052681 78 1 -0.000060469 0.000016835 0.000134544 79 1 0.000002294 0.000076495 -0.000139926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572113 RMS 0.000133740 Leave Link 716 at Sun Oct 29 07:11:52 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776015 RMS 0.000126831 Search for a local minimum. Step number 29 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12683D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -6.43D-05 DEPred=-3.39D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.0182D+00 6.6937D-01 Trust test= 1.90D+00 RLast= 2.23D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 ITU= -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00043 0.00225 0.00279 0.00312 0.00345 Eigenvalues --- 0.00497 0.00885 0.00936 0.01042 0.01175 Eigenvalues --- 0.01332 0.01434 0.01485 0.01521 0.01534 Eigenvalues --- 0.01543 0.01565 0.01624 0.01651 0.01677 Eigenvalues --- 0.01697 0.01789 0.01800 0.01840 0.01856 Eigenvalues --- 0.01882 0.01933 0.01980 0.02018 0.02032 Eigenvalues --- 0.02036 0.02059 0.02086 0.02094 0.02098 Eigenvalues --- 0.02105 0.02113 0.02125 0.02125 0.02145 Eigenvalues --- 0.02152 0.02155 0.02169 0.02212 0.02280 Eigenvalues --- 0.02308 0.02382 0.02937 0.03213 0.03811 Eigenvalues --- 0.04076 0.04426 0.05191 0.05201 0.05260 Eigenvalues --- 0.05318 0.05608 0.05758 0.05794 0.05802 Eigenvalues --- 0.05954 0.06209 0.06303 0.07025 0.07096 Eigenvalues --- 0.07133 0.07151 0.07190 0.07334 0.07347 Eigenvalues --- 0.07387 0.07401 0.07498 0.07965 0.08253 Eigenvalues --- 0.08676 0.08784 0.08928 0.09084 0.10225 Eigenvalues --- 0.11520 0.12639 0.13687 0.14318 0.14573 Eigenvalues --- 0.14955 0.15663 0.15799 0.15951 0.15965 Eigenvalues --- 0.15978 0.15981 0.15987 0.15991 0.15994 Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16007 0.16010 0.16017 0.16022 0.16030 Eigenvalues --- 0.16046 0.16052 0.16076 0.16107 0.16170 Eigenvalues --- 0.16255 0.16568 0.16812 0.18080 0.18476 Eigenvalues --- 0.19537 0.19761 0.21360 0.22022 0.22057 Eigenvalues --- 0.22100 0.22179 0.22602 0.23368 0.23455 Eigenvalues --- 0.23522 0.23809 0.24116 0.24464 0.24682 Eigenvalues --- 0.24805 0.24894 0.24944 0.25029 0.25204 Eigenvalues --- 0.25382 0.25543 0.25666 0.26939 0.27665 Eigenvalues --- 0.28750 0.28814 0.29410 0.30952 0.32017 Eigenvalues --- 0.32248 0.32688 0.32769 0.32901 0.33014 Eigenvalues --- 0.33131 0.33199 0.33340 0.33409 0.33436 Eigenvalues --- 0.33457 0.33588 0.33691 0.33747 0.33830 Eigenvalues --- 0.33839 0.33938 0.33953 0.33979 0.33992 Eigenvalues --- 0.34009 0.34033 0.34053 0.34060 0.34158 Eigenvalues --- 0.34177 0.34348 0.34549 0.34743 0.34815 Eigenvalues --- 0.34818 0.34823 0.34844 0.34929 0.34952 Eigenvalues --- 0.34967 0.34978 0.35041 0.35067 0.35114 Eigenvalues --- 0.35386 0.36062 0.37224 0.37342 0.38418 Eigenvalues --- 0.38977 0.39831 0.40297 0.40362 0.40643 Eigenvalues --- 0.40996 0.41147 0.41291 0.41500 0.41761 Eigenvalues --- 0.42485 0.42548 0.42898 0.43411 0.45028 Eigenvalues --- 0.45187 0.45234 0.45331 0.45883 0.46033 Eigenvalues --- 0.46232 0.46350 0.46802 0.47060 0.49926 Eigenvalues --- 0.50006 0.53121 0.56173 0.67295 0.71960 Eigenvalues --- 2.98703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.18017940D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.43D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1634836824D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 6.24D-07 Info= 0 Equed=N FErr= 4.03D-10 BErr= 3.01D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.34D-07 Info= 0 Equed=N FErr= 3.59D-10 BErr= 3.03D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.77D-07 Info= 0 Equed=N FErr= 2.85D-10 BErr= 3.70D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.33D-06 Info= 0 Equed=N FErr= 2.04D-10 BErr= 4.01D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.42D-06 Info= 0 Equed=N FErr= 1.04D-10 BErr= 3.08D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.71D-05 Info= 0 Equed=N FErr= 3.97D-12 BErr= 6.51D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00922 -0.11370 -0.67309 0.11899 -0.34141 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03623672 RMS(Int)= 0.00124097 Iteration 2 RMS(Cart)= 0.00137150 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 ITry= 1 IFail=0 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74975 -0.00004 0.00126 -0.00063 0.00064 4.75039 R2 4.73191 -0.00013 0.00011 0.00028 0.00039 4.73230 R3 3.62384 -0.00007 0.00462 -0.00063 0.00399 3.62783 R4 3.62588 0.00004 -0.00379 0.00039 -0.00341 3.62246 R5 4.73242 -0.00013 -0.00034 -0.00043 -0.00077 4.73164 R6 4.74907 -0.00001 -0.00058 0.00021 -0.00037 4.74870 R7 3.65276 -0.00006 0.00306 0.00018 0.00324 3.65600 R8 3.62395 0.00026 -0.00565 0.00143 -0.00423 3.61973 R9 2.62346 -0.00009 0.00037 -0.00017 0.00020 2.62366 R10 2.71107 0.00003 0.00026 -0.00036 -0.00010 2.71098 R11 2.68211 0.00009 -0.00167 0.00067 -0.00101 2.68110 R12 2.04612 -0.00014 0.00025 -0.00023 0.00002 2.04615 R13 2.65367 -0.00018 0.00005 -0.00008 -0.00004 2.65364 R14 2.05066 -0.00002 0.00010 -0.00006 0.00004 2.05070 R15 2.59001 -0.00009 -0.00010 0.00018 0.00008 2.59008 R16 2.05138 -0.00004 0.00003 -0.00006 -0.00003 2.05135 R17 2.68027 -0.00012 0.00051 -0.00023 0.00029 2.68055 R18 2.67902 -0.00005 0.00007 0.00004 0.00010 2.67912 R19 2.73364 0.00027 -0.00001 0.00006 0.00005 2.73370 R20 2.05153 -0.00004 0.00001 -0.00004 -0.00003 2.05150 R21 2.58969 -0.00018 0.00033 -0.00001 0.00032 2.59001 R22 2.05057 -0.00003 0.00008 -0.00007 0.00001 2.05058 R23 2.65371 -0.00008 -0.00022 0.00013 -0.00009 2.65362 R24 2.04740 -0.00004 0.00037 -0.00011 0.00027 2.04767 R25 2.62637 -0.00018 0.00092 -0.00053 0.00039 2.62676 R26 2.71263 0.00012 -0.00054 -0.00030 -0.00084 2.71179 R27 2.69346 0.00020 -0.00103 0.00046 -0.00056 2.69290 R28 2.91276 -0.00011 0.00033 -0.00038 -0.00005 2.91271 R29 2.59042 -0.00034 -0.00225 -0.00029 -0.00254 2.58788 R30 2.52900 0.00032 0.00091 0.00021 0.00112 2.53012 R31 2.92415 0.00014 -0.00114 0.00067 -0.00046 2.92369 R32 2.92014 -0.00019 0.00112 -0.00063 0.00049 2.92062 R33 2.91281 -0.00006 0.00000 0.00003 0.00004 2.91285 R34 2.05829 -0.00021 0.00009 -0.00030 -0.00022 2.05807 R35 2.05738 -0.00009 0.00026 -0.00015 0.00011 2.05750 R36 2.06677 -0.00002 0.00009 -0.00007 0.00001 2.06679 R37 2.06801 -0.00002 -0.00006 -0.00002 -0.00008 2.06793 R38 2.06229 -0.00010 -0.00005 -0.00012 -0.00017 2.06213 R39 2.06174 -0.00004 0.00010 -0.00009 0.00001 2.06175 R40 2.05805 -0.00002 -0.00040 0.00003 -0.00038 2.05768 R41 2.06376 0.00002 0.00017 -0.00005 0.00013 2.06389 R42 2.06602 -0.00001 0.00034 -0.00009 0.00025 2.06627 R43 2.66887 -0.00002 -0.00014 -0.00029 -0.00043 2.66844 R44 2.65674 -0.00005 -0.00017 0.00018 0.00002 2.65676 R45 2.69736 0.00012 -0.00032 0.00007 -0.00025 2.69712 R46 2.63991 -0.00003 0.00027 -0.00008 0.00019 2.64010 R47 2.85046 0.00006 0.00017 0.00009 0.00026 2.85072 R48 2.05246 -0.00003 0.00008 -0.00005 0.00003 2.05249 R49 2.63384 -0.00007 0.00011 -0.00009 0.00002 2.63386 R50 2.05170 -0.00003 0.00004 -0.00004 -0.00000 2.05170 R51 2.62618 -0.00001 0.00019 0.00003 0.00021 2.62640 R52 2.05338 -0.00004 0.00007 -0.00006 0.00001 2.05339 R53 2.64724 -0.00010 0.00007 -0.00015 -0.00008 2.64716 R54 2.84598 0.00006 -0.00010 0.00029 0.00019 2.84617 R55 2.06273 0.00001 -0.00056 0.00015 -0.00041 2.06231 R56 2.06483 -0.00004 0.00013 -0.00007 0.00006 2.06489 R57 2.06905 -0.00012 0.00039 -0.00018 0.00021 2.06926 R58 2.06922 -0.00004 0.00010 -0.00011 -0.00001 2.06921 R59 2.05418 -0.00010 0.00059 -0.00020 0.00039 2.05457 R60 2.06857 -0.00005 0.00005 -0.00010 -0.00004 2.06852 R61 2.57010 -0.00019 -0.00317 0.00010 -0.00306 2.56704 R62 2.51923 -0.00050 0.00267 -0.00110 0.00158 2.52081 R63 2.82571 -0.00020 0.00022 -0.00012 0.00010 2.82580 R64 2.69954 0.00017 -0.00119 0.00000 -0.00118 2.69835 R65 2.06058 -0.00001 -0.00040 -0.00004 -0.00044 2.06014 R66 2.05739 -0.00007 0.00029 -0.00013 0.00016 2.05755 R67 2.06986 -0.00016 -0.00011 -0.00033 -0.00043 2.06943 R68 2.65648 -0.00026 -0.00053 -0.00055 -0.00107 2.65541 R69 2.67189 0.00002 0.00209 -0.00025 0.00184 2.67373 R70 2.84491 -0.00003 0.00104 0.00009 0.00113 2.84604 R71 2.64773 0.00005 0.00084 0.00001 0.00085 2.64858 R72 2.06928 -0.00008 0.00051 -0.00015 0.00036 2.06963 R73 2.05544 -0.00011 -0.00136 0.00002 -0.00134 2.05410 R74 2.06730 -0.00001 0.00086 -0.00003 0.00083 2.06813 R75 2.05321 -0.00003 0.00030 -0.00007 0.00023 2.05344 R76 2.62563 -0.00016 -0.00074 -0.00011 -0.00085 2.62478 R77 2.05176 -0.00003 0.00006 -0.00005 0.00001 2.05177 R78 2.63272 0.00006 0.00080 0.00019 0.00099 2.63371 R79 2.05255 -0.00003 0.00007 -0.00005 0.00002 2.05257 R80 2.63939 -0.00014 -0.00085 -0.00009 -0.00095 2.63844 R81 2.85171 0.00001 0.00080 0.00004 0.00084 2.85255 R82 2.07226 0.00001 0.00021 -0.00007 0.00014 2.07240 R83 2.06415 -0.00003 0.00007 -0.00005 0.00002 2.06417 R84 2.06588 -0.00013 0.00004 -0.00017 -0.00013 2.06575 A1 1.98068 0.00001 -0.00129 0.00066 -0.00062 1.98005 A2 1.95101 0.00006 -0.00782 0.00243 -0.00536 1.94565 A3 2.07313 -0.00014 0.00324 -0.00174 0.00149 2.07462 A4 2.13862 0.00002 0.00765 -0.00220 0.00543 2.14404 A5 1.98785 0.00003 0.00030 0.00010 0.00039 1.98824 A6 1.22180 0.00000 -0.00111 0.00021 -0.00088 1.22092 A7 1.98024 0.00007 -0.00242 0.00101 -0.00143 1.97881 A8 2.17512 0.00018 -0.00527 0.00125 -0.00403 2.17109 A9 1.98711 -0.00007 0.01004 -0.00230 0.00777 1.99488 A10 1.93094 -0.00010 0.00307 -0.00070 0.00237 1.93330 A11 2.05164 -0.00002 -0.00434 0.00044 -0.00390 2.04774 A12 1.22912 -0.00014 -0.00041 -0.00026 -0.00066 1.22846 A13 2.09155 -0.00004 -0.00024 -0.00015 -0.00038 2.09117 A14 2.04086 -0.00074 -0.00064 -0.00013 -0.00077 2.04009 A15 2.14616 0.00078 0.00073 0.00039 0.00112 2.14728 A16 2.06254 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D139 -1.86484 -0.00003 0.03661 -0.00480 0.03181 -1.83303 D140 -3.13984 -0.00000 0.00004 -0.00010 -0.00006 -3.13990 D141 -0.01601 -0.00001 0.00075 -0.00013 0.00063 -0.01538 D142 -0.01742 0.00000 0.00039 -0.00008 0.00031 -0.01711 D143 3.10641 -0.00001 0.00111 -0.00011 0.00100 3.10741 D144 -3.11574 0.00002 -0.00037 0.00008 -0.00030 -3.11603 D145 0.02509 0.00000 -0.00017 -0.00003 -0.00019 0.02490 D146 0.00808 0.00001 0.00034 0.00005 0.00039 0.00846 D147 -3.13428 -0.00001 0.00054 -0.00005 0.00049 -3.13379 D148 0.01677 0.00002 -0.00076 0.00023 -0.00053 0.01624 D149 -3.13130 0.00005 -0.00136 0.00056 -0.00080 -3.13211 D150 -3.12557 0.00000 -0.00056 0.00013 -0.00043 -3.12600 D151 0.00954 0.00003 -0.00116 0.00046 -0.00070 0.00884 D152 2.11572 0.00000 -0.00218 -0.00242 -0.00461 2.11112 D153 0.00679 -0.00003 -0.00173 -0.00267 -0.00441 0.00238 D154 -2.09032 0.00001 -0.00217 -0.00260 -0.00477 -2.09509 D155 -1.01909 -0.00003 -0.00156 -0.00276 -0.00433 -1.02341 D156 -3.12802 -0.00006 -0.00111 -0.00301 -0.00412 -3.13215 D157 1.05805 -0.00002 -0.00155 -0.00294 -0.00449 1.05356 D158 0.07404 0.00001 0.00224 0.00116 0.00339 0.07744 D159 2.45104 -0.00039 0.00594 -0.00074 0.00520 2.45625 D160 -3.12979 0.00011 0.00518 0.00080 0.00597 -3.12383 D161 -0.75279 -0.00029 0.00888 -0.00110 0.00778 -0.74501 D162 -0.07460 -0.00001 -0.00243 -0.00115 -0.00358 -0.07818 D163 -3.06336 0.00003 -0.00344 -0.00284 -0.00629 -3.06966 D164 3.12905 -0.00010 -0.00543 -0.00072 -0.00615 3.12291 D165 0.14029 -0.00006 -0.00644 -0.00241 -0.00886 0.13143 D166 2.40229 -0.00006 0.00636 -0.00214 0.00422 2.40651 D167 0.24727 -0.00004 0.00633 -0.00189 0.00444 0.25172 D168 -1.82996 -0.00003 0.00569 -0.00160 0.00408 -1.82587 D169 -0.80962 0.00006 0.00963 -0.00255 0.00708 -0.80255 D170 -2.96464 0.00007 0.00961 -0.00230 0.00731 -2.95734 D171 1.24131 0.00009 0.00896 -0.00202 0.00695 1.24826 D172 1.49349 -0.00005 -0.02519 0.00284 -0.02235 1.47114 D173 -1.58319 -0.00011 -0.02242 0.00012 -0.02230 -1.60549 D174 -1.91131 -0.00017 -0.02234 0.00535 -0.01699 -1.92830 D175 1.29520 -0.00023 -0.01957 0.00263 -0.01694 1.27826 D176 0.04336 -0.00011 -0.01053 -0.00414 -0.01469 0.02867 D177 -3.11053 -0.00006 -0.00389 -0.00260 -0.00649 -3.11702 D178 3.11800 -0.00005 -0.01339 -0.00129 -0.01471 3.10329 D179 -0.03589 0.00001 -0.00675 0.00024 -0.00651 -0.04239 D180 3.11994 0.00005 0.00379 0.00241 0.00620 3.12614 D181 0.00226 0.00000 0.00828 0.00175 0.01003 0.01228 D182 0.04344 -0.00001 0.00652 -0.00025 0.00626 0.04971 D183 -3.07424 -0.00006 0.01101 -0.00092 0.01009 -3.06415 D184 1.79952 0.00014 0.12565 0.00386 0.12951 1.92903 D185 -0.29882 0.00012 0.12145 0.00408 0.12554 -0.17328 D186 -2.41244 0.00018 0.12322 0.00467 0.12790 -2.28455 D187 -1.32970 0.00009 0.11893 0.00232 0.12125 -1.20845 D188 2.85515 0.00007 0.11474 0.00254 0.11728 2.97242 D189 0.74152 0.00013 0.11650 0.00313 0.11964 0.86116 D190 -3.13965 -0.00000 0.00161 0.00012 0.00174 -3.13792 D191 0.00471 0.00000 0.00220 -0.00001 0.00220 0.00691 D192 -0.00987 0.00005 0.00807 0.00158 0.00963 -0.00024 D193 3.13450 0.00005 0.00867 0.00145 0.01009 -3.13860 D194 3.14012 0.00002 -0.00038 0.00080 0.00043 3.14055 D195 0.01826 -0.00001 0.00255 -0.00023 0.00231 0.02056 D196 0.00133 0.00002 0.00022 0.00067 0.00090 0.00223 D197 -3.12053 -0.00000 0.00315 -0.00036 0.00278 -3.11776 D198 3.11193 0.00003 -0.00469 0.00099 -0.00370 3.10824 D199 -0.01039 0.00001 -0.00281 0.00023 -0.00258 -0.01297 D200 -0.00995 0.00001 -0.00176 -0.00005 -0.00182 -0.01176 D201 -3.13227 -0.00002 0.00011 -0.00081 -0.00070 -3.13297 D202 -0.01989 0.00000 -0.00164 0.00001 -0.00163 -0.02151 D203 3.09836 0.00005 -0.00603 0.00067 -0.00536 3.09300 D204 3.14075 -0.00002 0.00021 -0.00073 -0.00052 3.14024 D205 -0.02419 0.00003 -0.00417 -0.00008 -0.00425 -0.02844 D206 -1.29535 0.00007 -0.01295 0.00223 -0.01071 -1.30606 D207 2.90621 0.00003 -0.01257 0.00164 -0.01093 2.89528 D208 0.81059 0.00007 -0.01203 0.00238 -0.00965 0.80094 D209 1.87039 0.00002 -0.00842 0.00157 -0.00685 1.86354 D210 -0.21124 -0.00002 -0.00804 0.00097 -0.00707 -0.21831 D211 -2.30685 0.00002 -0.00750 0.00171 -0.00579 -2.31265 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.358548 0.001800 NO RMS Displacement 0.036339 0.001200 NO Predicted change in Energy=-3.951306D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:11:52 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.85D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.115613 -0.119094 -1.122750 2 13 0 2.385315 -0.059394 0.963914 3 6 0 -1.225851 2.415312 0.151102 4 6 0 -2.363874 3.194250 0.311575 5 1 0 -3.307958 2.690860 0.478020 6 6 0 -2.340835 4.595497 0.222830 7 1 0 -3.254420 5.160271 0.377813 8 6 0 -1.164449 5.224531 -0.091832 9 1 0 -1.115021 6.305230 -0.181351 10 6 0 0.012042 4.473801 -0.345569 11 6 0 1.181364 5.172058 -0.739369 12 1 0 1.133375 6.253715 -0.818459 13 6 0 2.341375 4.495904 -1.014443 14 1 0 3.242124 5.024536 -1.308863 15 6 0 2.364973 3.097793 -0.885580 16 1 0 3.298054 2.570465 -1.045050 17 6 0 1.247636 2.359292 -0.513642 18 6 0 0.013780 3.032314 -0.223946 19 6 0 -2.235833 0.443247 1.167697 20 6 0 -2.256799 0.788193 2.669796 21 6 0 -2.195763 -0.515085 3.501307 22 1 0 -1.347753 -1.135773 3.215420 23 1 0 -3.110049 -1.100247 3.417006 24 1 0 -2.066839 -0.238392 4.551541 25 6 0 -3.553553 1.526541 3.072199 26 1 0 -3.520491 1.705459 4.151267 27 1 0 -4.438182 0.922500 2.863997 28 1 0 -3.650385 2.494198 2.577612 29 6 0 -1.033189 1.643120 3.054290 30 1 0 -1.056280 2.637978 2.612276 31 1 0 -0.102288 1.151886 2.762859 32 1 0 -1.019298 1.759195 4.141444 33 6 0 -3.941691 -1.401858 1.067867 34 6 0 -5.286457 -0.972547 1.032261 35 6 0 -6.274006 -1.842977 1.500170 36 1 0 -7.309573 -1.515579 1.490657 37 6 0 -5.950200 -3.120715 1.953110 38 1 0 -6.730095 -3.785310 2.312061 39 6 0 -4.627550 -3.546583 1.923777 40 1 0 -4.370831 -4.549797 2.252979 41 6 0 -3.602556 -2.704459 1.473774 42 6 0 -5.680907 0.357185 0.439051 43 1 0 -5.061307 1.182914 0.792983 44 1 0 -6.721286 0.590109 0.678503 45 1 0 -5.583799 0.339606 -0.651497 46 6 0 -2.187192 -3.218872 1.450386 47 1 0 -1.868324 -3.529561 2.450773 48 1 0 -1.477519 -2.477072 1.092375 49 1 0 -2.107921 -4.091900 0.794854 50 6 0 2.171355 0.300194 -1.331388 51 53 0 -3.395831 1.212153 -2.828034 52 53 0 -0.851394 -2.044308 -2.105829 53 53 0 1.349558 -1.863081 2.357946 54 53 0 3.954305 1.420458 2.253489 55 7 0 -1.391077 1.009711 0.250695 56 7 0 -2.947763 -0.513168 0.558571 57 7 0 1.443156 0.953280 -0.388782 58 7 0 2.946829 -0.632080 -0.775564 59 6 0 2.059882 0.536248 -2.803776 60 1 0 3.039964 0.557025 -3.280743 61 1 0 1.518705 1.457702 -3.012475 62 1 0 1.504424 -0.308515 -3.224572 63 6 0 3.894474 -1.436367 -1.478423 64 6 0 3.675763 -2.812496 -1.659993 65 6 0 2.438242 -3.517768 -1.170758 66 6 0 4.655062 -3.556774 -2.331869 67 1 0 4.489926 -4.620749 -2.478355 68 6 0 5.818979 -2.963119 -2.803167 69 1 0 6.565203 -3.558597 -3.320284 70 6 0 6.035961 -1.603651 -2.585992 71 1 0 6.957571 -1.138852 -2.924169 72 6 0 5.092983 -0.823454 -1.914075 73 6 0 5.388949 0.631352 -1.641039 74 1 0 4.806904 1.304710 -2.281736 75 1 0 6.443493 0.844933 -1.829376 76 1 0 5.171194 0.899877 -0.603999 77 1 0 1.812422 -3.829703 -2.013678 78 1 0 1.828140 -2.893313 -0.523178 79 1 0 2.709429 -4.421046 -0.615539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0550448 0.0346661 0.0334639 Leave Link 202 at Sun Oct 29 07:11:53 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5521.8100822253 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2613219284 Hartrees. Nuclear repulsion after empirical dispersion term = 5521.5487602969 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:11:53 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29006 LenP2D= 84944. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 776 779 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:11:56 2023, MaxMem= 1073741824 cpu: 24.2 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:11:56 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.003397 -0.000968 0.000948 Ang= 0.42 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97678292531 Leave Link 401 at Sun Oct 29 07:12:04 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27689580726 DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27689580726 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.541 Goal= None Shift= 0.000 GapD= 0.541 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.66D-04 MaxDP=1.44D-02 OVMax= 1.86D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 E= -2029.28221512495 Delta-E= -0.005319317693 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28221512495 IErMin= 2 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.816D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.814D-01 0.108D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.03D-03 DE=-5.32D-03 OVMax= 2.36D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.05D+00 E= -2029.28227262489 Delta-E= -0.000057499939 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28227262489 IErMin= 3 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.522D-01 0.659D+00 0.393D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.521D-01 0.658D+00 0.394D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=9.11D-04 DE=-5.75D-05 OVMax= 1.59D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28222860403 Delta-E= 0.000044020856 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28222860403 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=9.11D-04 DE= 4.40D-05 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2029.28223558822 Delta-E= -0.000006984193 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28223558822 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.443D+00 0.557D+00 Coeff-En: 0.371D+00 0.629D+00 Coeff: 0.443D+00 0.557D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.21D-03 DE=-6.98D-06 OVMax= 2.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.00D+00 E= -2029.28223352286 Delta-E= 0.000002065360 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28223558822 IErMin= 2 ErrMin= 1.42D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.316D-02 0.512D+00 0.491D+00 Coeff-En: 0.000D+00 0.517D+00 0.483D+00 Coeff: -0.315D-02 0.512D+00 0.491D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=5.89D-04 DE= 2.07D-06 OVMax= 1.32D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.23D-07 CP: 1.00D+00 1.01D+00 4.79D-01 E= -2029.28225539887 Delta-E= -0.000021876007 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28225539887 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.344D+00 0.334D+00 0.326D+00 Coeff: -0.420D-02 0.344D+00 0.334D+00 0.326D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=5.26D-05 DE=-2.19D-05 OVMax= 1.68D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.01D+00 4.91D-01 4.24D-01 E= -2029.28225557318 Delta-E= -0.000000174310 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28225557318 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.153D+00 0.148D+00 0.171D+00 0.530D+00 Coeff: -0.201D-02 0.153D+00 0.148D+00 0.171D+00 0.530D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=6.20D-06 DE=-1.74D-07 OVMax= 1.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 1.00D+00 1.01D+00 4.91D-01 4.49D-01 8.33D-01 E= -2029.28225557509 Delta-E= -0.000000001905 Rises=F Damp=F DIIS: error= 8.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28225557509 IErMin= 6 ErrMin= 8.22D-07 ErrMax= 8.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.529D-01 0.515D-01 0.664D-01 0.332D+00 0.498D+00 Coeff: -0.737D-03 0.529D-01 0.515D-01 0.664D-01 0.332D+00 0.498D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=2.55D-06 DE=-1.91D-09 OVMax= 6.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.01D+00 4.91D-01 4.47D-01 8.61D-01 CP: 7.33D-01 E= -2029.28225557555 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28225557555 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-11 BMatP= 4.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04 0.348D-02 0.338D-02 0.808D-02 0.950D-01 0.273D+00 Coeff-Com: 0.618D+00 Coeff: -0.677D-04 0.348D-02 0.338D-02 0.808D-02 0.950D-01 0.273D+00 Coeff: 0.618D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=8.91D-07 DE=-4.61D-10 OVMax= 1.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 1.00D+00 1.01D+00 4.91D-01 4.47D-01 8.70D-01 CP: 7.79D-01 7.32D-01 E= -2029.28225557551 Delta-E= 0.000000000035 Rises=F Damp=F DIIS: error= 6.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28225557555 IErMin= 8 ErrMin= 6.60D-08 ErrMax= 6.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 3.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-04-0.359D-02-0.353D-02-0.216D-02 0.234D-01 0.118D+00 Coeff-Com: 0.391D+00 0.477D+00 Coeff: 0.382D-04-0.359D-02-0.353D-02-0.216D-02 0.234D-01 0.118D+00 Coeff: 0.391D+00 0.477D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=3.62D-07 DE= 3.55D-11 OVMax= 9.49D-07 SCF Done: E(RB3LYP) = -2029.28225558 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0225 KE= 1.984601141019D+03 PE=-1.575914202663D+04 EE= 6.223709869742D+03 Leave Link 502 at Sun Oct 29 07:15:37 2023, MaxMem= 1073741824 cpu: 1696.7 elap: 212.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29006 LenP2D= 84944. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:15:39 2023, MaxMem= 1073741824 cpu: 16.6 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:15:39 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:17:07 2023, MaxMem= 1073741824 cpu: 697.5 elap: 87.3 (Enter /opt/g16/l716.exe) Dipole =-4.15890449D-01 7.78915433D-01-1.19639382D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000162925 0.000650115 -0.000127687 2 13 0.000282502 0.000384896 -0.000385339 3 6 0.000361543 0.000293628 -0.000193453 4 6 -0.000053592 -0.000106866 0.000016952 5 1 -0.000145911 0.000109841 -0.000052045 6 6 0.000053890 -0.000078767 -0.000080094 7 1 -0.000035742 -0.000024965 0.000032866 8 6 -0.000213907 -0.000013590 0.000036872 9 1 0.000017935 -0.000029058 0.000016748 10 6 0.000138807 0.000214034 0.000008990 11 6 -0.000090822 -0.000064339 -0.000023619 12 1 0.000024145 -0.000021059 0.000006105 13 6 0.000108636 0.000108709 0.000046529 14 1 0.000024020 -0.000032794 -0.000042998 15 6 0.000231158 -0.000244318 -0.000119672 16 1 0.000061152 0.000041085 -0.000023359 17 6 -0.000917058 0.000525456 0.000510276 18 6 0.000128045 -0.000033949 -0.000003542 19 6 -0.000142627 -0.000435144 -0.000310632 20 6 0.000305053 0.000676970 0.000195300 21 6 -0.000065354 -0.000443819 -0.000151980 22 1 0.000065405 0.000118757 -0.000001766 23 1 -0.000065277 0.000105274 -0.000017448 24 1 0.000054229 0.000014571 0.000045225 25 6 -0.000275098 -0.000126194 0.000062037 26 1 0.000049410 0.000032427 0.000007078 27 1 -0.000009696 0.000092856 -0.000092119 28 1 0.000012047 -0.000068179 -0.000002281 29 6 0.000009079 -0.000166741 -0.000149300 30 1 -0.000030704 0.000048660 0.000083814 31 1 -0.000030626 0.000146650 0.000136096 32 1 0.000035135 -0.000082960 0.000059391 33 6 -0.000182645 -0.000007630 -0.000232809 34 6 0.000108937 -0.000112976 -0.000015406 35 6 -0.000026208 -0.000033922 -0.000083013 36 1 -0.000024659 -0.000020728 0.000019747 37 6 0.000012972 0.000079939 0.000026971 38 1 -0.000010619 0.000020437 0.000015301 39 6 -0.000076768 0.000083284 0.000056494 40 1 0.000011356 0.000044923 0.000004899 41 6 0.000198252 -0.000137637 -0.000026042 42 6 0.000049998 -0.000051370 0.000132014 43 1 0.000022574 -0.000015273 0.000012908 44 1 -0.000024390 -0.000009158 0.000023355 45 1 0.000002442 0.000078801 -0.000105535 46 6 -0.000112318 0.000078957 0.000080322 47 1 -0.000030679 0.000009931 0.000035867 48 1 0.000174538 -0.000221064 -0.000004836 49 1 0.000003973 0.000032508 -0.000022443 50 6 -0.001068796 -0.000812264 -0.000023320 51 53 0.000052982 -0.000109014 -0.000058357 52 53 0.000207939 -0.000071066 -0.000036223 53 53 -0.000235713 -0.000112171 0.000167786 54 53 -0.000016781 0.000134064 0.000097628 55 7 -0.000711808 -0.000630336 0.000583288 56 7 0.000588700 0.000057497 0.000449874 57 7 0.001068746 -0.000245893 -0.000954246 58 7 0.000407916 0.000208310 0.000453305 59 6 0.000118539 0.000036932 -0.000166727 60 1 0.000102324 0.000036806 0.000071775 61 1 -0.000052682 -0.000095615 -0.000010932 62 1 -0.000000158 0.000074502 -0.000066480 63 6 -0.000372480 0.000099396 -0.000003572 64 6 -0.000038219 -0.000079196 0.000365834 65 6 -0.000003755 0.000062322 0.000101336 66 6 -0.000022326 0.000036454 0.000162969 67 1 0.000047312 0.000072541 0.000023905 68 6 -0.000059928 -0.000076871 -0.000116009 69 1 0.000018743 0.000060167 0.000041990 70 6 0.000072565 -0.000065472 -0.000113383 71 1 0.000037758 -0.000023972 0.000029891 72 6 0.000164718 -0.000086165 -0.000162394 73 6 0.000038875 0.000010243 0.000225427 74 1 -0.000040621 0.000016223 -0.000186318 75 1 0.000028432 -0.000027150 -0.000010802 76 1 -0.000032388 -0.000016475 0.000009231 77 1 -0.000075312 -0.000019208 -0.000163789 78 1 -0.000062061 0.000042835 0.000101612 79 1 0.000017870 0.000112368 -0.000218043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068796 RMS 0.000221824 Leave Link 716 at Sun Oct 29 07:17:07 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224409 RMS 0.000191401 Search for a local minimum. Step number 30 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19140D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -4.00D-05 DEPred=-3.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.0182D+00 9.8052D-01 Trust test= 1.01D+00 RLast= 3.27D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00032 0.00221 0.00279 0.00312 0.00347 Eigenvalues --- 0.00489 0.00883 0.00935 0.01042 0.01173 Eigenvalues --- 0.01337 0.01439 0.01485 0.01523 0.01534 Eigenvalues --- 0.01547 0.01573 0.01631 0.01651 0.01676 Eigenvalues --- 0.01703 0.01790 0.01802 0.01840 0.01854 Eigenvalues --- 0.01882 0.01930 0.01980 0.02018 0.02033 Eigenvalues --- 0.02037 0.02064 0.02086 0.02094 0.02098 Eigenvalues --- 0.02105 0.02114 0.02125 0.02126 0.02145 Eigenvalues --- 0.02153 0.02155 0.02172 0.02212 0.02281 Eigenvalues --- 0.02309 0.02388 0.02952 0.03203 0.03814 Eigenvalues --- 0.04135 0.04452 0.05187 0.05201 0.05260 Eigenvalues --- 0.05317 0.05609 0.05768 0.05796 0.05809 Eigenvalues --- 0.05977 0.06218 0.06304 0.07029 0.07092 Eigenvalues --- 0.07132 0.07144 0.07191 0.07341 0.07353 Eigenvalues --- 0.07390 0.07404 0.07562 0.07966 0.08279 Eigenvalues --- 0.08697 0.08791 0.08926 0.09091 0.10335 Eigenvalues --- 0.11595 0.12594 0.13737 0.14377 0.14585 Eigenvalues --- 0.14948 0.15703 0.15822 0.15952 0.15965 Eigenvalues --- 0.15978 0.15983 0.15987 0.15991 0.15994 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16008 0.16010 0.16018 0.16022 0.16029 Eigenvalues --- 0.16047 0.16067 0.16089 0.16114 0.16170 Eigenvalues --- 0.16255 0.16603 0.17015 0.18076 0.18582 Eigenvalues --- 0.19539 0.19769 0.21164 0.22029 0.22057 Eigenvalues --- 0.22098 0.22191 0.22622 0.23377 0.23455 Eigenvalues --- 0.23521 0.23826 0.24111 0.24485 0.24682 Eigenvalues --- 0.24817 0.24901 0.24954 0.25028 0.25223 Eigenvalues --- 0.25508 0.25676 0.26010 0.27048 0.27780 Eigenvalues --- 0.28739 0.28855 0.29423 0.31517 0.32031 Eigenvalues --- 0.32242 0.32689 0.32790 0.32932 0.33016 Eigenvalues --- 0.33133 0.33208 0.33344 0.33395 0.33453 Eigenvalues --- 0.33507 0.33590 0.33691 0.33746 0.33831 Eigenvalues --- 0.33841 0.33939 0.33953 0.33979 0.33992 Eigenvalues --- 0.34012 0.34033 0.34052 0.34060 0.34160 Eigenvalues --- 0.34288 0.34400 0.34557 0.34739 0.34816 Eigenvalues --- 0.34818 0.34823 0.34840 0.34928 0.34952 Eigenvalues --- 0.34968 0.34978 0.35042 0.35069 0.35133 Eigenvalues --- 0.35381 0.36193 0.37272 0.37350 0.38435 Eigenvalues --- 0.39426 0.39831 0.40299 0.40359 0.40675 Eigenvalues --- 0.41001 0.41281 0.41313 0.41702 0.41918 Eigenvalues --- 0.42499 0.42555 0.42905 0.43823 0.45031 Eigenvalues --- 0.45194 0.45234 0.45330 0.45868 0.46233 Eigenvalues --- 0.46295 0.46368 0.46796 0.48642 0.49967 Eigenvalues --- 0.50076 0.52902 0.56983 0.68477 0.72334 Eigenvalues --- 3.01914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.23592541D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.00D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1141148871D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.65D-07 Info= 0 Equed=N FErr= 9.55D-10 BErr= 4.00D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.21D-07 Info= 0 Equed=N FErr= 9.33D-10 BErr= 4.52D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.18D-07 Info= 0 Equed=N FErr= 1.09D-09 BErr= 2.23D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.86D-07 Info= 0 Equed=N FErr= 5.61D-10 BErr= 2.38D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.34D-06 Info= 0 Equed=N FErr= 3.38D-11 BErr= 5.20D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10305 0.36861 0.20940 -0.81447 0.25133 RFO-DIIS coefs: -0.11791 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01869301 RMS(Int)= 0.00039878 Iteration 2 RMS(Cart)= 0.00043207 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000828 ITry= 1 IFail=0 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75039 -0.00008 0.00074 -0.00056 0.00018 4.75056 R2 4.73230 -0.00007 -0.00020 0.00056 0.00036 4.73266 R3 3.62783 -0.00023 0.00255 -0.00052 0.00203 3.62987 R4 3.62246 0.00022 -0.00223 0.00045 -0.00179 3.62067 R5 4.73164 -0.00011 -0.00031 -0.00009 -0.00040 4.73124 R6 4.74870 0.00003 -0.00037 0.00010 -0.00027 4.74843 R7 3.65600 -0.00022 0.00193 0.00002 0.00195 3.65795 R8 3.61973 0.00049 -0.00319 0.00136 -0.00184 3.61788 R9 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0.00048 0.01413 D50 -3.12644 -0.00007 0.00150 -0.00067 0.00083 -3.12561 D51 3.14040 -0.00004 0.00037 -0.00015 0.00022 3.14062 D52 0.00031 -0.00005 0.00080 -0.00023 0.00057 0.00088 D53 0.00868 0.00016 -0.00003 -0.00012 -0.00014 0.00854 D54 3.13114 0.00023 -0.00101 0.00063 -0.00037 3.13077 D55 -3.11767 0.00014 0.00069 -0.00057 0.00012 -3.11755 D56 0.00479 0.00021 -0.00028 0.00018 -0.00011 0.00468 D57 -3.13319 0.00004 -0.00089 0.00036 -0.00053 -3.13372 D58 -0.01372 -0.00010 -0.00021 0.00016 -0.00004 -0.01376 D59 0.00994 0.00003 -0.00045 0.00028 -0.00017 0.00977 D60 3.12941 -0.00011 0.00023 0.00008 0.00032 3.12973 D61 -3.07761 0.00019 -0.00097 -0.00025 -0.00122 -3.07883 D62 0.02287 0.00008 -0.00093 -0.00006 -0.00099 0.02187 D63 0.04216 0.00005 -0.00030 -0.00043 -0.00074 0.04143 D64 -3.14054 -0.00005 -0.00027 -0.00025 -0.00052 -3.14106 D65 -0.01769 0.00009 0.00144 0.00002 0.00145 -0.01624 D66 -3.11047 0.00034 0.00150 -0.00113 0.00037 -3.11010 D67 3.08311 -0.00002 0.00148 0.00020 0.00168 3.08479 D68 -0.00967 0.00023 0.00155 -0.00095 0.00060 -0.00907 D69 3.12399 -0.00017 -0.00189 0.00076 -0.00112 3.12287 D70 0.00365 -0.00022 -0.00079 -0.00007 -0.00087 0.00278 D71 -0.07072 -0.00048 -0.00199 0.00204 0.00005 -0.07067 D72 3.09212 -0.00054 -0.00090 0.00120 0.00030 3.09243 D73 1.26322 -0.00056 -0.00218 -0.00342 -0.00560 1.25763 D74 -0.75088 -0.00010 -0.00538 -0.00067 -0.00605 -0.75693 D75 -1.82708 -0.00027 -0.00211 -0.00465 -0.00675 -1.83383 D76 2.44200 0.00019 -0.00530 -0.00189 -0.00720 2.43480 D77 -2.26119 -0.00005 -0.00549 0.00127 -0.00422 -2.26541 D78 1.95017 -0.00010 -0.00567 0.00120 -0.00447 1.94570 D79 -0.19165 -0.00005 -0.00568 0.00104 -0.00464 -0.19629 D80 0.78411 0.00012 -0.00737 0.00292 -0.00444 0.77966 D81 -1.28772 0.00008 -0.00755 0.00285 -0.00469 -1.29241 D82 2.85364 0.00012 -0.00755 0.00269 -0.00486 2.84878 D83 3.09705 0.00019 -0.00050 0.00146 0.00097 3.09802 D84 -0.86652 -0.00031 0.00581 -0.00040 0.00541 -0.86112 D85 0.03701 0.00001 0.00111 0.00005 0.00117 0.03818 D86 2.35662 -0.00049 0.00742 -0.00181 0.00561 2.36223 D87 -3.09510 -0.00013 0.00038 -0.00142 -0.00107 -3.09617 D88 0.06819 -0.00009 0.00586 -0.00346 0.00243 0.07062 D89 -0.03707 -0.00001 -0.00116 -0.00004 -0.00121 -0.03828 D90 3.12622 0.00002 0.00432 -0.00209 0.00229 3.12850 D91 0.93814 -0.00007 -0.00391 0.00096 -0.00295 0.93519 D92 -1.20650 -0.00008 -0.00384 0.00090 -0.00294 -1.20945 D93 3.00167 -0.00005 -0.00422 0.00109 -0.00314 2.99853 D94 3.05955 0.00006 -0.00422 0.00125 -0.00297 3.05658 D95 0.91491 0.00004 -0.00416 0.00119 -0.00297 0.91194 D96 -1.16010 0.00007 -0.00454 0.00138 -0.00316 -1.16326 D97 -1.16690 0.00004 -0.00434 0.00125 -0.00309 -1.17000 D98 2.97164 0.00003 -0.00428 0.00119 -0.00309 2.96855 D99 0.89663 0.00005 -0.00466 0.00138 -0.00328 0.89334 D100 3.10382 0.00007 -0.00495 0.00109 -0.00386 3.09996 D101 1.04305 0.00006 -0.00499 0.00105 -0.00395 1.03910 D102 -1.10770 0.00006 -0.00496 0.00111 -0.00386 -1.11155 D103 1.00769 0.00002 -0.00536 0.00124 -0.00412 1.00358 D104 -1.05307 0.00002 -0.00540 0.00119 -0.00421 -1.05728 D105 3.07937 0.00002 -0.00537 0.00125 -0.00412 3.07525 D106 -1.02529 -0.00002 -0.00476 0.00121 -0.00355 -1.02884 D107 -3.08605 -0.00003 -0.00481 0.00116 -0.00364 -3.08969 D108 1.04639 -0.00003 -0.00477 0.00122 -0.00355 1.04284 D109 1.17819 0.00003 -0.00870 0.00563 -0.00307 1.17513 D110 -0.95858 0.00011 -0.01004 0.00630 -0.00374 -0.96232 D111 -3.01963 0.00005 -0.00917 0.00583 -0.00334 -3.02297 D112 -3.01459 -0.00001 -0.00819 0.00519 -0.00300 -3.01759 D113 1.13182 0.00007 -0.00954 0.00587 -0.00367 1.12815 D114 -0.92923 0.00001 -0.00866 0.00539 -0.00327 -0.93250 D115 -0.98574 -0.00001 -0.00829 0.00523 -0.00306 -0.98880 D116 -3.12251 0.00007 -0.00964 0.00591 -0.00373 -3.12624 D117 1.09962 0.00000 -0.00876 0.00543 -0.00333 1.09629 D118 0.07706 0.00005 -0.00020 0.00019 -0.00001 0.07705 D119 -3.00635 0.00004 0.00057 -0.00027 0.00030 -3.00605 D120 3.11753 0.00003 -0.00023 -0.00019 -0.00042 3.11711 D121 0.03412 0.00002 0.00054 -0.00064 -0.00011 0.03402 D122 -0.06793 -0.00006 0.00047 -0.00026 0.00021 -0.06772 D123 3.08066 -0.00010 0.00060 -0.00024 0.00036 3.08102 D124 -3.10529 -0.00002 0.00036 0.00019 0.00054 -3.10475 D125 0.04331 -0.00007 0.00048 0.00020 0.00069 0.04399 D126 -1.54250 -0.00006 0.00358 -0.00080 0.00278 -1.53972 D127 1.56666 -0.00011 -0.00461 0.00221 -0.00240 1.56426 D128 1.49845 -0.00010 0.00363 -0.00121 0.00242 1.50086 D129 -1.67558 -0.00016 -0.00456 0.00180 -0.00276 -1.67834 D130 3.12558 -0.00000 -0.00043 0.00016 -0.00027 3.12531 D131 -0.03460 -0.00001 -0.00027 0.00001 -0.00026 -0.03486 D132 -0.07297 0.00001 -0.00113 0.00059 -0.00054 -0.07351 D133 3.05004 0.00000 -0.00097 0.00044 -0.00053 3.04951 D134 -0.83536 -0.00002 0.01878 -0.00341 0.01537 -0.81999 D135 -2.94907 0.00000 0.01776 -0.00320 0.01455 -2.93452 D136 1.24961 -0.00002 0.01845 -0.00351 0.01494 1.26455 D137 2.36519 -0.00003 0.01953 -0.00387 0.01567 2.38086 D138 0.25148 -0.00002 0.01851 -0.00366 0.01485 0.26634 D139 -1.83303 -0.00004 0.01921 -0.00397 0.01524 -1.81778 D140 -3.13990 0.00001 0.00004 -0.00000 0.00003 -3.13986 D141 -0.01538 -0.00002 0.00043 -0.00013 0.00030 -0.01508 D142 -0.01711 -0.00000 0.00020 -0.00015 0.00004 -0.01706 D143 3.10741 -0.00003 0.00059 -0.00028 0.00032 3.10772 D144 -3.11603 0.00004 -0.00015 0.00003 -0.00012 -3.11616 D145 0.02490 0.00001 -0.00013 0.00004 -0.00009 0.02481 D146 0.00846 0.00001 0.00024 -0.00010 0.00015 0.00861 D147 -3.13379 -0.00002 0.00027 -0.00008 0.00019 -3.13360 D148 0.01624 0.00003 -0.00032 0.00015 -0.00017 0.01607 D149 -3.13211 0.00008 -0.00044 0.00013 -0.00031 -3.13242 D150 -3.12600 0.00001 -0.00030 0.00016 -0.00013 -3.12613 D151 0.00884 0.00005 -0.00042 0.00015 -0.00028 0.00856 D152 2.11112 0.00001 -0.00161 -0.00180 -0.00341 2.10771 D153 0.00238 -0.00003 -0.00144 -0.00191 -0.00335 -0.00097 D154 -2.09509 0.00002 -0.00158 -0.00195 -0.00353 -2.09862 D155 -1.02341 -0.00004 -0.00148 -0.00178 -0.00326 -1.02667 D156 -3.13215 -0.00008 -0.00131 -0.00189 -0.00320 -3.13535 D157 1.05356 -0.00003 -0.00145 -0.00193 -0.00338 1.05018 D158 0.07744 0.00001 0.00036 0.00126 0.00161 0.07905 D159 2.45625 -0.00046 0.00179 -0.00029 0.00151 2.45775 D160 -3.12383 0.00005 0.00206 0.00062 0.00268 -3.12115 D161 -0.74501 -0.00042 0.00350 -0.00093 0.00257 -0.74244 D162 -0.07818 0.00001 -0.00046 -0.00125 -0.00171 -0.07990 D163 -3.06966 0.00004 -0.00250 -0.00300 -0.00550 -3.07515 D164 3.12291 -0.00001 -0.00220 -0.00055 -0.00276 3.12015 D165 0.13143 0.00003 -0.00424 -0.00230 -0.00654 0.12489 D166 2.40651 -0.00002 0.00416 -0.00143 0.00273 2.40924 D167 0.25172 -0.00004 0.00421 -0.00130 0.00291 0.25463 D168 -1.82587 0.00002 0.00388 -0.00104 0.00285 -1.82303 D169 -0.80255 0.00002 0.00607 -0.00216 0.00391 -0.79864 D170 -2.95734 -0.00001 0.00612 -0.00203 0.00409 -2.95325 D171 1.24826 0.00006 0.00580 -0.00177 0.00402 1.25228 D172 1.47114 0.00014 -0.01318 0.00227 -0.01092 1.46023 D173 -1.60549 0.00012 -0.01191 0.00044 -0.01147 -1.61696 D174 -1.92830 -0.00000 -0.00902 0.00488 -0.00415 -1.93245 D175 1.27826 -0.00002 -0.00775 0.00304 -0.00471 1.27355 D176 0.02867 -0.00014 -0.00685 -0.00312 -0.00998 0.01869 D177 -3.11702 -0.00007 -0.00261 -0.00155 -0.00415 -3.12117 D178 3.10329 -0.00011 -0.00817 -0.00121 -0.00939 3.09390 D179 -0.04239 -0.00004 -0.00392 0.00036 -0.00356 -0.04595 D180 3.12614 0.00004 0.00251 0.00112 0.00363 3.12976 D181 0.01228 0.00005 0.00517 0.00056 0.00573 0.01801 D182 0.04971 0.00002 0.00376 -0.00066 0.00310 0.05281 D183 -3.06415 0.00004 0.00642 -0.00122 0.00520 -3.05894 D184 1.92903 0.00010 0.07298 0.00314 0.07611 2.00514 D185 -0.17328 0.00012 0.07058 0.00345 0.07403 -0.09925 D186 -2.28455 0.00025 0.07169 0.00426 0.07595 -2.20860 D187 -1.20845 0.00003 0.06869 0.00157 0.07025 -1.13820 D188 2.97242 0.00005 0.06630 0.00188 0.06817 3.04059 D189 0.86116 0.00018 0.06741 0.00269 0.07009 0.93125 D190 -3.13792 0.00003 0.00089 0.00042 0.00132 -3.13659 D191 0.00691 0.00003 0.00129 0.00024 0.00153 0.00844 D192 -0.00024 0.00009 0.00501 0.00191 0.00690 0.00667 D193 -3.13860 0.00009 0.00541 0.00173 0.00711 -3.13149 D194 3.14055 0.00002 -0.00014 0.00062 0.00047 3.14102 D195 0.02056 -0.00001 0.00148 -0.00054 0.00093 0.02149 D196 0.00223 0.00003 0.00026 0.00043 0.00068 0.00291 D197 -3.11776 -0.00000 0.00188 -0.00073 0.00114 -3.11662 D198 3.10824 0.00002 -0.00262 0.00107 -0.00155 3.10669 D199 -0.01297 -0.00001 -0.00166 0.00024 -0.00142 -0.01439 D200 -0.01176 -0.00001 -0.00099 -0.00010 -0.00109 -0.01285 D201 -3.13297 -0.00004 -0.00003 -0.00092 -0.00096 -3.13393 D202 -0.02151 -0.00000 -0.00092 0.00035 -0.00056 -0.02208 D203 3.09300 -0.00001 -0.00352 0.00090 -0.00262 3.09038 D204 3.14024 -0.00003 0.00003 -0.00046 -0.00043 3.13981 D205 -0.02844 -0.00004 -0.00257 0.00008 -0.00248 -0.03092 D206 -1.30606 0.00005 -0.00590 0.00257 -0.00334 -1.30940 D207 2.89528 -0.00002 -0.00590 0.00215 -0.00375 2.89153 D208 0.80094 0.00005 -0.00542 0.00244 -0.00298 0.79796 D209 1.86354 0.00006 -0.00322 0.00201 -0.00121 1.86233 D210 -0.21831 -0.00001 -0.00321 0.00159 -0.00162 -0.21993 D211 -2.31265 0.00006 -0.00273 0.00188 -0.00085 -2.31350 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.187680 0.001800 NO RMS Displacement 0.018713 0.001200 NO Predicted change in Energy=-2.304291D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:17:07 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.74D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.116565 -0.123218 -1.120316 2 13 0 2.391369 -0.054079 0.963721 3 6 0 -1.225697 2.419705 0.142646 4 6 0 -2.363368 3.200137 0.298675 5 1 0 -3.307840 2.697830 0.466054 6 6 0 -2.339440 4.601037 0.205222 7 1 0 -3.252947 5.166868 0.356765 8 6 0 -1.162056 5.228283 -0.109464 9 1 0 -1.111730 6.308633 -0.202452 10 6 0 0.014328 4.475855 -0.358769 11 6 0 1.184818 5.171866 -0.753179 12 1 0 1.137779 6.253300 -0.835641 13 6 0 2.344669 4.494011 -1.025089 14 1 0 3.246036 5.021069 -1.320403 15 6 0 2.366796 3.096246 -0.892243 16 1 0 3.299197 2.567111 -1.050218 17 6 0 1.248461 2.360224 -0.518345 18 6 0 0.014821 3.034729 -0.232459 19 6 0 -2.235046 0.451084 1.167510 20 6 0 -2.257072 0.803518 2.667801 21 6 0 -2.197993 -0.495467 3.506122 22 1 0 -1.351995 -1.119593 3.222106 23 1 0 -3.113828 -1.078842 3.426398 24 1 0 -2.066549 -0.213618 4.554661 25 6 0 -3.553484 1.545336 3.064935 26 1 0 -3.523145 1.726091 4.143755 27 1 0 -4.438833 0.943016 2.855187 28 1 0 -3.646439 2.512221 2.568093 29 6 0 -1.032863 1.658772 3.049747 30 1 0 -1.052203 2.650468 2.600723 31 1 0 -0.102317 1.162866 2.765080 32 1 0 -1.022456 1.782720 4.136117 33 6 0 -3.936847 -1.398979 1.076868 34 6 0 -5.282481 -0.972826 1.039520 35 6 0 -6.268087 -1.843518 1.511172 36 1 0 -7.304332 -1.518295 1.500540 37 6 0 -5.941544 -3.118711 1.969199 38 1 0 -6.719984 -3.783481 2.330954 39 6 0 -4.617895 -3.541789 1.941652 40 1 0 -4.358932 -4.543065 2.274946 41 6 0 -3.594893 -2.699154 1.488285 42 6 0 -5.680710 0.353271 0.440503 43 1 0 -5.053742 1.179961 0.778524 44 1 0 -6.717135 0.591488 0.691655 45 1 0 -5.598285 0.325843 -0.651062 46 6 0 -2.178128 -3.210099 1.467292 47 1 0 -1.857457 -3.512657 2.469575 48 1 0 -1.470779 -2.468931 1.103198 49 1 0 -2.097346 -4.087740 0.818171 50 6 0 2.164228 0.295867 -1.331985 51 53 0 -3.401082 1.201060 -2.827931 52 53 0 -0.852983 -2.051010 -2.099643 53 53 0 1.353683 -1.841681 2.376529 54 53 0 3.976586 1.425244 2.233628 55 7 0 -1.392945 1.014826 0.247480 56 7 0 -2.944182 -0.511246 0.563565 57 7 0 1.442810 0.954489 -0.389046 58 7 0 2.939615 -0.636517 -0.775678 59 6 0 2.047307 0.527367 -2.804678 60 1 0 3.025186 0.540186 -3.286138 61 1 0 1.511113 1.451664 -3.013805 62 1 0 1.484531 -0.314990 -3.220169 63 6 0 3.877058 -1.451090 -1.479657 64 6 0 3.651274 -2.827861 -1.643932 65 6 0 2.422382 -3.526512 -1.123559 66 6 0 4.618445 -3.582297 -2.322508 67 1 0 4.447097 -4.646945 -2.456806 68 6 0 5.777906 -2.997766 -2.815048 69 1 0 6.514367 -3.600854 -3.337306 70 6 0 6.003842 -1.637209 -2.612262 71 1 0 6.923234 -1.179713 -2.966069 72 6 0 5.073197 -0.847205 -1.935201 73 6 0 5.380340 0.607918 -1.675195 74 1 0 4.796288 1.281195 -2.314149 75 1 0 6.434303 0.813524 -1.875302 76 1 0 5.174754 0.884091 -0.637705 77 1 0 1.817529 -3.912538 -1.951010 78 1 0 1.789039 -2.873253 -0.529558 79 1 0 2.705832 -4.381534 -0.501560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0550124 0.0346643 0.0334627 Leave Link 202 at Sun Oct 29 07:17:07 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5522.4326158250 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2613206902 Hartrees. Nuclear repulsion after empirical dispersion term = 5522.1712951348 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:17:07 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29007 LenP2D= 84962. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 777 780 780 780 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:17:10 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:17:11 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002478 -0.001137 0.000522 Ang= 0.32 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97687148666 Leave Link 401 at Sun Oct 29 07:17:19 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28079770788 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28079770788 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-04 BMatP= 8.52D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.541 Goal= None Shift= 0.000 GapD= 0.541 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.38D-04 MaxDP=7.98D-03 OVMax= 1.03D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2029.28227731078 Delta-E= -0.001479602906 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28227731078 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 8.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.801D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.800D-01 0.108D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=1.12D-03 DE=-1.48D-03 OVMax= 1.31D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.93D-06 CP: 1.00D+00 1.03D+00 E= -2029.28229379498 Delta-E= -0.000016484196 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28229379498 IErMin= 3 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.670D+00 0.383D+00 Coeff: -0.521D-01 0.670D+00 0.383D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=4.87D-04 DE=-1.65D-05 OVMax= 8.66D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28225971441 Delta-E= 0.000034080574 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28225971441 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=4.87D-04 DE= 3.41D-05 OVMax= 8.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 E= -2029.28227894589 Delta-E= -0.000019231483 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28227894589 IErMin= 2 ErrMin= 7.55D-05 ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 2.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D+00 0.786D+00 Coeff: 0.214D+00 0.786D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=8.35D-04 DE=-1.92D-05 OVMax= 1.68D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.17D-06 CP: 1.00D+00 1.01D+00 E= -2029.28226473045 Delta-E= 0.000014215444 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28227894589 IErMin= 2 ErrMin= 7.55D-05 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 5.59D-06 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 Coeff-Com: -0.578D-02 0.658D+00 0.348D+00 Coeff-En: 0.000D+00 0.714D+00 0.286D+00 Coeff: -0.263D-02 0.689D+00 0.314D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=4.63D-04 DE= 1.42D-05 OVMax= 1.03D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 1.00D+00 1.01D+00 4.27D-01 E= -2029.28228401567 Delta-E= -0.000019285228 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28228401567 IErMin= 4 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.442D+00 0.185D+00 0.378D+00 Coeff: -0.429D-02 0.442D+00 0.185D+00 0.378D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=8.02D-05 DE=-1.93D-05 OVMax= 1.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.01D+00 3.48D-01 6.93D-01 E= -2029.28228435034 Delta-E= -0.000000334669 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28228435034 IErMin= 5 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.152D+00 0.567D-01 0.183D+00 0.610D+00 Coeff: -0.152D-02 0.152D+00 0.567D-01 0.183D+00 0.610D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=3.46D-06 DE=-3.35D-07 OVMax= 8.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.01D+00 3.48D-01 7.25D-01 8.75D-01 E= -2029.28228435095 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28228435095 IErMin= 6 ErrMin= 4.97D-07 ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.372D-01 0.115D-01 0.637D-01 0.371D+00 0.517D+00 Coeff: -0.391D-03 0.372D-01 0.115D-01 0.637D-01 0.371D+00 0.517D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.72D-06 DE=-6.04D-10 OVMax= 4.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.01D+00 3.48D-01 7.25D-01 9.08D-01 CP: 7.04D-01 E= -2029.28228435106 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28228435106 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-05-0.190D-02-0.228D-02 0.992D-02 0.132D+00 0.315D+00 Coeff-Com: 0.547D+00 Coeff: 0.771D-05-0.190D-02-0.228D-02 0.992D-02 0.132D+00 0.315D+00 Coeff: 0.547D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=5.72D-07 DE=-1.13D-10 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -2029.28228435 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0225 KE= 1.984602851689D+03 PE=-1.576039075180D+04 EE= 6.224334320626D+03 Leave Link 502 at Sun Oct 29 07:20:29 2023, MaxMem= 1073741824 cpu: 1519.3 elap: 190.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29007 LenP2D= 84962. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:20:32 2023, MaxMem= 1073741824 cpu: 16.2 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:20:32 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:22:00 2023, MaxMem= 1073741824 cpu: 703.0 elap: 88.0 (Enter /opt/g16/l716.exe) Dipole =-4.24567174D-01 7.75168533D-01-1.21965992D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000209481 0.000859024 -0.000184724 2 13 0.000400586 0.000483459 -0.000362893 3 6 0.000567255 0.000355405 -0.000253740 4 6 -0.000039902 -0.000157326 -0.000006372 5 1 -0.000127613 0.000111444 -0.000023173 6 6 -0.000000683 -0.000056626 -0.000075835 7 1 -0.000038582 -0.000027349 0.000028092 8 6 -0.000211658 -0.000046663 0.000038737 9 1 0.000016164 -0.000018337 0.000019222 10 6 0.000146222 0.000226249 0.000016061 11 6 -0.000109465 -0.000078405 -0.000030556 12 1 0.000023163 -0.000009186 0.000006402 13 6 0.000169951 0.000117092 0.000052742 14 1 0.000022105 -0.000034787 -0.000042488 15 6 0.000238031 -0.000257356 -0.000124000 16 1 0.000063327 0.000054425 -0.000020531 17 6 -0.001052548 0.000490936 0.000648417 18 6 0.000120588 0.000033710 -0.000001520 19 6 -0.000037575 -0.000650271 -0.000364664 20 6 0.000340010 0.000671351 0.000141592 21 6 0.000000556 -0.000429216 -0.000130173 22 1 0.000015023 0.000069380 0.000002045 23 1 -0.000059266 0.000091517 -0.000011219 24 1 0.000069600 0.000016603 0.000047386 25 6 -0.000339445 -0.000092370 0.000063639 26 1 0.000063654 0.000057261 -0.000002400 27 1 0.000015713 0.000060605 -0.000090470 28 1 0.000039919 -0.000072819 -0.000009881 29 6 0.000012947 -0.000207629 -0.000159163 30 1 -0.000028972 0.000086746 0.000126546 31 1 -0.000027916 0.000188374 0.000144025 32 1 0.000014390 -0.000090446 0.000080586 33 6 -0.000284472 -0.000056830 -0.000233617 34 6 0.000124802 -0.000054009 -0.000038405 35 6 -0.000030472 -0.000035633 -0.000087734 36 1 -0.000018887 -0.000025829 0.000019816 37 6 -0.000008999 0.000092825 0.000021692 38 1 -0.000007691 0.000015524 0.000015759 39 6 -0.000064360 0.000090321 0.000063078 40 1 0.000014831 0.000039396 0.000002191 41 6 0.000152057 -0.000165266 -0.000039934 42 6 0.000034200 -0.000086050 0.000118116 43 1 0.000031960 -0.000019084 -0.000003575 44 1 -0.000016809 0.000001093 0.000028271 45 1 -0.000006653 0.000077336 -0.000076402 46 6 -0.000068071 0.000096981 0.000097118 47 1 -0.000032867 0.000009940 0.000021672 48 1 0.000193920 -0.000269877 -0.000027570 49 1 -0.000007833 0.000030091 -0.000010709 50 6 -0.001329367 -0.000907911 0.000192796 51 53 0.000057913 -0.000125447 -0.000058403 52 53 0.000264804 -0.000126561 -0.000001964 53 53 -0.000243051 -0.000144828 0.000166105 54 53 -0.000057486 0.000154531 0.000114683 55 7 -0.001029456 -0.000661977 0.000846303 56 7 0.000726424 0.000184767 0.000381185 57 7 0.001217618 -0.000152682 -0.001392938 58 7 0.000422713 0.000107261 0.000355430 59 6 0.000122301 0.000086838 -0.000212809 60 1 0.000111195 0.000044412 0.000110291 61 1 -0.000048318 -0.000101362 -0.000004420 62 1 0.000024113 0.000019020 -0.000041793 63 6 -0.000501886 0.000310843 0.000084082 64 6 -0.000064570 -0.000387650 0.000478211 65 6 -0.000099001 0.000065169 0.000192413 66 6 0.000089423 0.000040488 0.000114211 67 1 0.000046016 0.000087842 0.000038743 68 6 -0.000141822 0.000045116 -0.000132244 69 1 0.000010642 0.000068121 0.000048489 70 6 0.000026543 -0.000235137 -0.000081626 71 1 0.000035869 -0.000019942 0.000032092 72 6 0.000350255 -0.000023916 -0.000256058 73 6 0.000043501 -0.000048330 0.000291935 74 1 -0.000046751 0.000002804 -0.000219396 75 1 0.000025690 -0.000019968 -0.000005858 76 1 -0.000002641 0.000005995 -0.000036416 77 1 -0.000083066 0.000032626 -0.000220296 78 1 -0.000021914 0.000087431 0.000066387 79 1 0.000033557 0.000126722 -0.000240595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392938 RMS 0.000269754 Leave Link 716 at Sun Oct 29 07:22:00 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293027 RMS 0.000218717 Search for a local minimum. Step number 31 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21872D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 DE= -2.88D-05 DEPred=-2.30D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.0182D+00 5.6157D-01 Trust test= 1.25D+00 RLast= 1.87D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00014 0.00220 0.00280 0.00312 0.00347 Eigenvalues --- 0.00458 0.00873 0.00927 0.01036 0.01158 Eigenvalues --- 0.01331 0.01439 0.01483 0.01522 0.01534 Eigenvalues --- 0.01550 0.01575 0.01625 0.01651 0.01678 Eigenvalues --- 0.01704 0.01789 0.01801 0.01829 0.01861 Eigenvalues --- 0.01889 0.01922 0.01981 0.02017 0.02025 Eigenvalues --- 0.02036 0.02070 0.02086 0.02094 0.02099 Eigenvalues --- 0.02106 0.02113 0.02125 0.02126 0.02145 Eigenvalues --- 0.02150 0.02155 0.02172 0.02213 0.02278 Eigenvalues --- 0.02309 0.02393 0.02933 0.03191 0.03800 Eigenvalues --- 0.04137 0.04478 0.05158 0.05202 0.05258 Eigenvalues --- 0.05305 0.05591 0.05771 0.05797 0.05810 Eigenvalues --- 0.05950 0.06204 0.06307 0.07017 0.07085 Eigenvalues --- 0.07123 0.07139 0.07189 0.07345 0.07357 Eigenvalues --- 0.07380 0.07403 0.07538 0.07952 0.08310 Eigenvalues --- 0.08705 0.08795 0.08918 0.09093 0.10523 Eigenvalues --- 0.11621 0.12636 0.13699 0.14379 0.14582 Eigenvalues --- 0.14903 0.15717 0.15869 0.15943 0.15963 Eigenvalues --- 0.15974 0.15984 0.15985 0.15991 0.15994 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16010 0.16018 0.16022 0.16026 Eigenvalues --- 0.16039 0.16070 0.16102 0.16152 0.16171 Eigenvalues --- 0.16249 0.16589 0.17123 0.18063 0.18793 Eigenvalues --- 0.19544 0.19769 0.20813 0.22033 0.22058 Eigenvalues --- 0.22094 0.22186 0.22662 0.23387 0.23445 Eigenvalues --- 0.23502 0.23828 0.24097 0.24474 0.24682 Eigenvalues --- 0.24809 0.24891 0.24991 0.25022 0.25227 Eigenvalues --- 0.25525 0.25687 0.26553 0.27040 0.27817 Eigenvalues --- 0.28718 0.28900 0.29421 0.31346 0.31975 Eigenvalues --- 0.32262 0.32680 0.32766 0.32937 0.33031 Eigenvalues --- 0.33133 0.33220 0.33341 0.33357 0.33450 Eigenvalues --- 0.33552 0.33594 0.33691 0.33731 0.33837 Eigenvalues --- 0.33859 0.33940 0.33953 0.33979 0.33993 Eigenvalues --- 0.34015 0.34032 0.34050 0.34060 0.34159 Eigenvalues --- 0.34310 0.34439 0.34541 0.34744 0.34799 Eigenvalues --- 0.34818 0.34821 0.34825 0.34911 0.34946 Eigenvalues --- 0.34970 0.34978 0.35019 0.35053 0.35083 Eigenvalues --- 0.35377 0.35987 0.37287 0.37347 0.38203 Eigenvalues --- 0.39810 0.39942 0.40301 0.40368 0.40669 Eigenvalues --- 0.41004 0.41263 0.41334 0.41677 0.42020 Eigenvalues --- 0.42498 0.42552 0.42898 0.44117 0.45047 Eigenvalues --- 0.45191 0.45228 0.45334 0.45851 0.46185 Eigenvalues --- 0.46334 0.46420 0.46480 0.49848 0.49985 Eigenvalues --- 0.52146 0.52505 0.59890 0.67223 0.75209 Eigenvalues --- 2.96981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.37054141D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.88D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2694940593D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.66D-07 Info= 0 Equed=N FErr= 1.24D-09 BErr= 2.19D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.99D-07 Info= 0 Equed=N FErr= 1.15D-09 BErr= 2.25D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.09D-07 Info= 0 Equed=N FErr= 1.12D-09 BErr= 4.23D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.74D-07 Info= 0 Equed=N FErr= 1.39D-10 BErr= 4.74D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.05D-06 Info= 0 Equed=N FErr= 1.16D-10 BErr= 3.66D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.39D-06 Info= 0 Equed=N FErr= 8.79D-11 BErr= 4.02D-17 Old DIIS coefficients: 4.81954 -3.73779 0.69787 -0.26423 -0.51539 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.94954 0.43075 -0.16309 -0.31811 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06797024 RMS(Int)= 0.01151679 Iteration 2 RMS(Cart)= 0.01612610 RMS(Int)= 0.00076664 Iteration 3 RMS(Cart)= 0.00080002 RMS(Int)= 0.00002094 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002091 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002091 ITry= 1 IFail=0 DXMaxC= 6.88D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75056 -0.00008 0.00071 -0.00009 0.00062 4.75119 R2 4.73266 -0.00005 0.00061 0.00115 0.00175 4.73442 R3 3.62987 -0.00030 0.00582 0.00157 0.00741 3.63727 R4 3.62067 0.00031 -0.00506 -0.00207 -0.00716 3.61351 R5 4.73124 -0.00009 -0.00109 -0.00044 -0.00152 4.72972 R6 4.74843 0.00006 -0.00083 -0.00009 -0.00092 4.74751 R7 3.65795 -0.00029 0.00534 0.00218 0.00749 3.66544 R8 3.61788 0.00056 -0.00572 -0.00122 -0.00692 3.61096 R9 2.62374 -0.00013 0.00028 -0.00006 0.00022 2.62395 R10 2.71085 0.00049 -0.00034 -0.00033 -0.00067 2.71018 R11 2.68091 0.00040 -0.00091 0.00044 -0.00047 2.68044 R12 2.04611 -0.00016 -0.00004 -0.00008 -0.00012 2.04599 R13 2.65359 -0.00022 -0.00012 -0.00005 -0.00017 2.65342 R14 2.05070 -0.00005 0.00002 -0.00004 -0.00002 2.05069 R15 2.59016 -0.00024 0.00018 0.00020 0.00038 2.59054 R16 2.05132 -0.00002 -0.00007 -0.00004 -0.00011 2.05121 R17 2.68060 -0.00031 0.00026 -0.00011 0.00015 2.68075 R18 2.67917 -0.00015 0.00014 0.00012 0.00025 2.67943 R19 2.73377 0.00039 0.00018 0.00009 0.00026 2.73404 R20 2.05147 -0.00001 -0.00006 -0.00003 -0.00009 2.05138 R21 2.59015 -0.00037 0.00042 0.00008 0.00050 2.59065 R22 2.05056 -0.00004 -0.00003 -0.00005 -0.00008 2.05048 R23 2.65362 -0.00011 -0.00005 0.00018 0.00013 2.65375 R24 2.04782 -0.00008 0.00040 0.00015 0.00056 2.04837 R25 2.62679 -0.00033 0.00033 -0.00038 -0.00005 2.62674 R26 2.71132 0.00047 -0.00129 -0.00053 -0.00182 2.70950 R27 2.69283 0.00028 -0.00037 0.00037 0.00000 2.69283 R28 2.91261 -0.00011 -0.00011 -0.00039 -0.00050 2.91211 R29 2.58651 0.00026 -0.00386 -0.00146 -0.00530 2.58121 R30 2.53089 0.00021 0.00204 0.00102 0.00305 2.53395 R31 2.92367 0.00026 -0.00037 0.00045 0.00007 2.92374 R32 2.92065 -0.00021 0.00033 -0.00055 -0.00022 2.92042 R33 2.91290 -0.00005 0.00008 0.00010 0.00018 2.91307 R34 2.05790 -0.00005 -0.00042 -0.00026 -0.00068 2.05722 R35 2.05749 -0.00010 0.00004 -0.00011 -0.00006 2.05743 R36 2.06677 -0.00004 -0.00002 -0.00006 -0.00008 2.06669 R37 2.06789 0.00002 -0.00012 -0.00001 -0.00013 2.06776 R38 2.06199 -0.00005 -0.00036 -0.00014 -0.00050 2.06149 R39 2.06176 -0.00007 0.00004 -0.00001 0.00003 2.06179 R40 2.05751 0.00013 -0.00053 -0.00004 -0.00057 2.05694 R41 2.06394 -0.00003 0.00017 -0.00003 0.00013 2.06407 R42 2.06635 -0.00009 0.00030 -0.00003 0.00028 2.06663 R43 2.66829 0.00016 -0.00040 -0.00031 -0.00071 2.66757 R44 2.65683 0.00018 0.00007 0.00027 0.00034 2.65717 R45 2.69704 0.00021 -0.00022 -0.00023 -0.00044 2.69659 R46 2.64020 -0.00007 0.00029 0.00008 0.00036 2.64056 R47 2.85088 0.00001 0.00045 0.00017 0.00062 2.85150 R48 2.05250 -0.00002 0.00003 -0.00001 0.00002 2.05251 R49 2.63380 -0.00019 -0.00010 -0.00014 -0.00024 2.63357 R50 2.05168 -0.00002 -0.00003 -0.00002 -0.00005 2.05163 R51 2.62652 -0.00008 0.00033 0.00015 0.00048 2.62700 R52 2.05338 -0.00004 -0.00002 -0.00004 -0.00006 2.05332 R53 2.64704 -0.00013 -0.00026 -0.00026 -0.00052 2.64652 R54 2.84636 -0.00004 0.00044 0.00037 0.00081 2.84718 R55 2.06211 -0.00003 -0.00060 -0.00014 -0.00074 2.06137 R56 2.06491 -0.00002 0.00006 0.00001 0.00007 2.06498 R57 2.06928 -0.00008 0.00010 -0.00004 0.00007 2.06935 R58 2.06918 -0.00002 -0.00006 -0.00007 -0.00013 2.06905 R59 2.05471 -0.00032 0.00049 0.00004 0.00053 2.05524 R60 2.06848 -0.00003 -0.00010 -0.00005 -0.00015 2.06834 R61 2.56569 0.00067 -0.00406 -0.00090 -0.00496 2.56073 R62 2.52124 -0.00064 0.00167 -0.00026 0.00144 2.52268 R63 2.82581 -0.00014 0.00005 -0.00020 -0.00014 2.82567 R64 2.69769 0.00020 -0.00176 -0.00075 -0.00251 2.69518 R65 2.05990 -0.00006 -0.00065 -0.00023 -0.00088 2.05902 R66 2.05760 -0.00011 0.00017 0.00001 0.00018 2.05778 R67 2.06916 -0.00002 -0.00071 -0.00030 -0.00101 2.06815 R68 2.65469 -0.00004 -0.00177 -0.00100 -0.00276 2.65192 R69 2.67444 -0.00045 0.00225 0.00001 0.00226 2.67671 R70 2.84658 -0.00024 0.00153 0.00036 0.00190 2.84848 R71 2.64903 -0.00013 0.00126 0.00031 0.00158 2.65061 R72 2.06969 -0.00023 0.00031 -0.00044 -0.00013 2.06956 R73 2.05338 0.00000 -0.00203 -0.00039 -0.00242 2.05096 R74 2.06861 0.00003 0.00128 0.00071 0.00200 2.07061 R75 2.05353 -0.00007 0.00027 -0.00002 0.00025 2.05378 R76 2.62435 0.00001 -0.00122 -0.00022 -0.00144 2.62291 R77 2.05176 -0.00002 -0.00001 -0.00003 -0.00004 2.05172 R78 2.63431 -0.00011 0.00158 0.00068 0.00225 2.63656 R79 2.05256 -0.00003 0.00000 -0.00002 -0.00002 2.05254 R80 2.63792 0.00009 -0.00146 -0.00040 -0.00187 2.63605 R81 2.85300 -0.00006 0.00125 0.00036 0.00161 2.85461 R82 2.07240 -0.00015 0.00008 -0.00012 -0.00003 2.07237 R83 2.06418 -0.00003 0.00003 -0.00001 0.00002 2.06420 R84 2.06571 0.00003 -0.00015 0.00004 -0.00010 2.06561 A1 1.97978 -0.00002 -0.00085 -0.00024 -0.00107 1.97871 A2 1.94345 0.00002 -0.00688 -0.00067 -0.00753 1.93592 A3 2.07482 -0.00027 0.00130 -0.00122 0.00007 2.07489 A4 2.14652 0.00026 0.00698 0.00196 0.00892 2.15544 A5 1.98856 -0.00011 0.00113 0.00029 0.00140 1.98996 A6 1.22057 0.00016 -0.00112 -0.00009 -0.00118 1.21939 A7 1.97864 0.00023 -0.00113 0.00149 0.00034 1.97898 A8 2.16914 0.00028 -0.00576 -0.00171 -0.00743 2.16170 A9 1.99782 -0.00014 0.00929 0.00037 0.00969 2.00751 A10 1.93434 -0.00025 0.00311 0.00053 0.00361 1.93795 A11 2.04610 -0.00026 -0.00467 -0.00120 -0.00586 2.04024 A12 1.22803 -0.00000 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0.89334 0.00008 -0.00999 -0.00145 -0.01144 0.88190 D100 3.09996 0.00008 -0.01151 -0.00163 -0.01314 3.08682 D101 1.03910 0.00008 -0.01171 -0.00187 -0.01358 1.02552 D102 -1.11155 0.00008 -0.01150 -0.00155 -0.01306 -1.12461 D103 1.00358 0.00005 -0.01236 -0.00173 -0.01409 0.98948 D104 -1.05728 0.00005 -0.01257 -0.00197 -0.01453 -1.07181 D105 3.07525 0.00005 -0.01236 -0.00165 -0.01401 3.06124 D106 -1.02884 -0.00006 -0.01073 -0.00146 -0.01218 -1.04102 D107 -3.08969 -0.00006 -0.01093 -0.00170 -0.01263 -3.10232 D108 1.04284 -0.00006 -0.01072 -0.00138 -0.01210 1.03073 D109 1.17513 0.00003 -0.01183 0.00322 -0.00860 1.16652 D110 -0.96232 0.00013 -0.01409 0.00331 -0.01078 -0.97310 D111 -3.02297 0.00005 -0.01269 0.00317 -0.00952 -3.03249 D112 -3.01759 -0.00001 -0.01133 0.00319 -0.00813 -3.02573 D113 1.12815 0.00009 -0.01359 0.00328 -0.01031 1.11784 D114 -0.93250 0.00001 -0.01220 0.00315 -0.00905 -0.94156 D115 -0.98880 -0.00002 -0.01162 0.00353 -0.00809 -0.99689 D116 -3.12624 0.00008 -0.01388 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0.04323 0.01372 0.05695 -0.76304 D135 -2.93452 -0.00000 0.04091 0.01302 0.05392 -2.88059 D136 1.26455 -0.00003 0.04214 0.01317 0.05531 1.31986 D137 2.38086 -0.00004 0.04428 0.01372 0.05800 2.43886 D138 0.26634 -0.00002 0.04196 0.01302 0.05497 0.32131 D139 -1.81778 -0.00004 0.04319 0.01317 0.05636 -1.76142 D140 -3.13986 0.00001 0.00007 0.00015 0.00022 -3.13964 D141 -0.01508 -0.00003 0.00094 0.00027 0.00121 -0.01387 D142 -0.01706 -0.00000 0.00020 -0.00010 0.00009 -0.01697 D143 3.10772 -0.00004 0.00106 0.00002 0.00108 3.10880 D144 -3.11616 0.00004 -0.00042 -0.00006 -0.00048 -3.11663 D145 0.02481 0.00001 -0.00030 0.00004 -0.00026 0.02456 D146 0.00861 0.00001 0.00045 0.00006 0.00051 0.00912 D147 -3.13360 -0.00002 0.00057 0.00016 0.00073 -3.13287 D148 0.01607 0.00003 -0.00056 -0.00025 -0.00081 0.01526 D149 -3.13242 0.00008 -0.00108 -0.00043 -0.00152 -3.13393 D150 -3.12613 0.00001 -0.00044 -0.00016 -0.00059 -3.12673 D151 0.00856 0.00006 -0.00096 -0.00034 -0.00130 0.00726 D152 2.10771 0.00001 -0.00845 -0.00633 -0.01478 2.09293 D153 -0.00097 -0.00003 -0.00822 -0.00627 -0.01448 -0.01545 D154 -2.09862 0.00002 -0.00871 -0.00656 -0.01528 -2.11390 D155 -1.02667 -0.00004 -0.00791 -0.00615 -0.01405 -1.04072 D156 -3.13535 -0.00007 -0.00767 -0.00608 -0.01375 3.13408 D157 1.05018 -0.00003 -0.00817 -0.00637 -0.01454 1.03564 D158 0.07905 -0.00000 0.00391 0.00220 0.00608 0.08513 D159 2.45775 -0.00048 0.00437 0.00202 0.00639 2.46414 D160 -3.12115 0.00003 0.00753 0.00281 0.01029 -3.11085 D161 -0.74244 -0.00045 0.00799 0.00263 0.01060 -0.73185 D162 -0.07990 0.00002 -0.00419 -0.00229 -0.00649 -0.08638 D163 -3.07515 0.00005 -0.01275 -0.01064 -0.02348 -3.09863 D164 3.12015 0.00002 -0.00778 -0.00281 -0.01058 3.10957 D165 0.12489 0.00005 -0.01634 -0.01115 -0.02757 0.09732 D166 2.40924 -0.00001 0.00721 0.00240 0.00961 2.41885 D167 0.25463 -0.00005 0.00770 0.00271 0.01041 0.26504 D168 -1.82303 0.00003 0.00731 0.00298 0.01030 -1.81273 D169 -0.79864 0.00001 0.01124 0.00303 0.01426 -0.78438 D170 -2.95325 -0.00003 0.01173 0.00334 0.01506 -2.93818 D171 1.25228 0.00005 0.01133 0.00362 0.01495 1.26723 D172 1.46023 0.00018 -0.03084 -0.01227 -0.04311 1.41712 D173 -1.61696 0.00017 -0.03136 -0.01460 -0.04595 -1.66290 D174 -1.93245 0.00002 -0.01515 0.00190 -0.01327 -1.94572 D175 1.27355 0.00002 -0.01567 -0.00043 -0.01611 1.25744 D176 0.01869 -0.00013 -0.02455 -0.01614 -0.04073 -0.02204 D177 -3.12117 -0.00006 -0.01020 -0.00651 -0.01670 -3.13787 D178 3.09390 -0.00012 -0.02398 -0.01371 -0.03774 3.05616 D179 -0.04595 -0.00005 -0.00963 -0.00408 -0.01371 -0.05966 D180 3.12976 0.00002 0.00915 0.00492 0.01406 -3.13937 D181 0.01801 0.00004 0.01502 0.00659 0.02160 0.03961 D182 0.05281 0.00002 0.00867 0.00269 0.01135 0.06416 D183 -3.05894 0.00005 0.01454 0.00436 0.01889 -3.04005 D184 2.00514 0.00008 0.20191 0.10507 0.30699 2.31213 D185 -0.09925 0.00012 0.19613 0.10298 0.29912 0.19987 D186 -2.20860 0.00026 0.20072 0.10654 0.30726 -1.90134 D187 -1.13820 0.00001 0.18748 0.09540 0.28288 -0.85532 D188 3.04059 0.00005 0.18170 0.09330 0.27500 -2.96759 D189 0.93125 0.00019 0.18628 0.09687 0.28314 1.21439 D190 -3.13659 0.00004 0.00324 0.00267 0.00593 -3.13066 D191 0.00844 0.00004 0.00384 0.00270 0.00654 0.01498 D192 0.00667 0.00010 0.01701 0.01188 0.02884 0.03551 D193 -3.13149 0.00011 0.01760 0.01191 0.02946 -3.10203 D194 3.14102 0.00002 0.00090 0.00108 0.00199 -3.14018 D195 0.02149 -0.00001 0.00284 0.00003 0.00286 0.02435 D196 0.00291 0.00002 0.00151 0.00111 0.00261 0.00552 D197 -3.11662 -0.00001 0.00345 0.00005 0.00349 -3.11313 D198 3.10669 0.00002 -0.00480 -0.00039 -0.00518 3.10151 D199 -0.01439 -0.00001 -0.00387 -0.00148 -0.00535 -0.01973 D200 -0.01285 -0.00002 -0.00286 -0.00144 -0.00431 -0.01716 D201 -3.13393 -0.00005 -0.00193 -0.00254 -0.00448 -3.13841 D202 -0.02208 0.00001 -0.00178 0.00016 -0.00161 -0.02369 D203 3.09038 -0.00002 -0.00752 -0.00150 -0.00902 3.08136 D204 3.13981 -0.00002 -0.00085 -0.00092 -0.00176 3.13804 D205 -0.03092 -0.00005 -0.00659 -0.00258 -0.00917 -0.04009 D206 -1.30940 0.00005 -0.01122 0.00133 -0.00990 -1.31930 D207 2.89153 -0.00003 -0.01198 0.00018 -0.01180 2.87973 D208 0.79796 0.00004 -0.01007 0.00116 -0.00891 0.78905 D209 1.86233 0.00008 -0.00529 0.00304 -0.00224 1.86008 D210 -0.21993 0.00000 -0.00604 0.00189 -0.00414 -0.22408 D211 -2.31350 0.00006 -0.00413 0.00287 -0.00126 -2.31476 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.688500 0.001800 NO RMS Displacement 0.076377 0.001200 NO Predicted change in Energy=-9.406447D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:22:00 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.20D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.128444 -0.135937 -1.109690 2 13 0 2.420841 -0.033321 0.959925 3 6 0 -1.223532 2.436290 0.110827 4 6 0 -2.359539 3.222034 0.252708 5 1 0 -3.305182 2.723783 0.425116 6 6 0 -2.332430 4.621527 0.141978 7 1 0 -3.245393 5.191132 0.282173 8 6 0 -1.151883 5.242187 -0.174775 9 1 0 -1.098501 6.321119 -0.280904 10 6 0 0.023825 4.483707 -0.408926 11 6 0 1.198202 5.171233 -0.807128 12 1 0 1.154510 6.251689 -0.902596 13 6 0 2.357146 4.487106 -1.068326 14 1 0 3.260385 5.008187 -1.368333 15 6 0 2.374190 3.090800 -0.919629 16 1 0 3.303913 2.554995 -1.072866 17 6 0 1.252803 2.364318 -0.536424 18 6 0 0.019942 3.044109 -0.264883 19 6 0 -2.225093 0.479793 1.169051 20 6 0 -2.243232 0.860384 2.662226 21 6 0 -2.187963 -0.422162 3.525809 22 1 0 -1.350813 -1.059159 3.245562 23 1 0 -3.109873 -0.998330 3.466859 24 1 0 -2.042745 -0.121186 4.567145 25 6 0 -3.535852 1.615828 3.045330 26 1 0 -3.510095 1.805083 4.122740 27 1 0 -4.425120 1.019935 2.835182 28 1 0 -3.616587 2.578959 2.539116 29 6 0 -1.014640 1.716397 3.028451 30 1 0 -1.023502 2.696782 2.555626 31 1 0 -0.087126 1.204796 2.761973 32 1 0 -1.009912 1.867400 4.111579 33 6 0 -3.908329 -1.391469 1.122926 34 6 0 -5.258470 -0.980840 1.088729 35 6 0 -6.231140 -1.855545 1.579973 36 1 0 -7.270820 -1.541358 1.572514 37 6 0 -5.887778 -3.120623 2.053119 38 1 0 -6.656448 -3.788466 2.429718 39 6 0 -4.559489 -3.529562 2.022735 40 1 0 -4.287158 -4.523078 2.368269 41 6 0 -3.549433 -2.681838 1.551054 42 6 0 -5.678381 0.330968 0.472477 43 1 0 -5.026108 1.161053 0.747084 44 1 0 -6.697368 0.587042 0.772759 45 1 0 -5.657529 0.268353 -0.620586 46 6 0 -2.126168 -3.175662 1.529145 47 1 0 -1.791004 -3.445955 2.535823 48 1 0 -1.432224 -2.435734 1.136980 49 1 0 -2.041488 -4.070352 0.904385 50 6 0 2.134466 0.279347 -1.335151 51 53 0 -3.444227 1.163167 -2.813318 52 53 0 -0.872904 -2.070688 -2.088012 53 53 0 1.383573 -1.759748 2.445801 54 53 0 4.070920 1.442868 2.147207 55 7 0 -1.398805 1.034064 0.233230 56 7 0 -2.926380 -0.504671 0.588486 57 7 0 1.442956 0.959783 -0.389073 58 7 0 2.911223 -0.653483 -0.779679 59 6 0 1.990673 0.493565 -2.808002 60 1 0 2.957419 0.476209 -3.310297 61 1 0 1.472727 1.428353 -3.016987 62 1 0 1.398777 -0.338983 -3.200776 63 6 0 3.803757 -1.509271 -1.490409 64 6 0 3.547722 -2.885695 -1.586637 65 6 0 2.358805 -3.549961 -0.940624 66 6 0 4.460546 -3.682262 -2.293487 67 1 0 4.262317 -4.747314 -2.380267 68 6 0 5.599272 -3.138042 -2.871096 69 1 0 6.292296 -3.772461 -3.415179 70 6 0 5.863392 -1.775805 -2.725662 71 1 0 6.771453 -1.350557 -3.143190 72 6 0 4.987108 -0.945254 -2.026973 73 6 0 5.340773 0.508782 -1.820597 74 1 0 4.746365 1.183404 -2.448457 75 1 0 6.389657 0.680764 -2.072472 76 1 0 5.190058 0.814034 -0.781890 77 1 0 1.852235 -4.212557 -1.650372 78 1 0 1.630995 -2.834530 -0.571331 79 1 0 2.681984 -4.165546 -0.093739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0548590 0.0346255 0.0334263 Leave Link 202 at Sun Oct 29 07:22:00 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5525.5731239368 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2612756827 Hartrees. Nuclear repulsion after empirical dispersion term = 5525.3118482541 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:22:01 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29058 LenP2D= 85082. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 777 780 780 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:22:04 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:22:04 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999937 0.009169 -0.006167 0.001995 Ang= 1.29 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97712314909 Leave Link 401 at Sun Oct 29 07:22:13 2023, MaxMem= 1073741824 cpu: 71.0 elap: 8.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25719171414 DIIS: error= 5.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25719171414 IErMin= 1 ErrMin= 5.38D-03 ErrMax= 5.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.542 Goal= None Shift= 0.000 GapD= 0.542 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.60D-04 MaxDP=2.97D-02 OVMax= 3.09D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.60D-04 CP: 1.00D+00 E= -2029.28212223659 Delta-E= -0.024930522445 Rises=F Damp=F DIIS: error= 5.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28212223659 IErMin= 2 ErrMin= 5.86D-04 ErrMax= 5.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03 Coeff-Com: -0.812D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.807D-01 0.108D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=4.02D-03 DE=-2.49D-02 OVMax= 4.90D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.85D-05 CP: 1.00D+00 1.08D+00 E= -2029.28234550788 Delta-E= -0.000223271292 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28234550788 IErMin= 3 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.507D-01 0.642D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.506D-01 0.641D+00 0.410D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.91D-03 DE=-2.23D-04 OVMax= 3.12D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.09D+00 6.61D-01 E= -2029.28241994402 Delta-E= -0.000074436133 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28241994402 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 9.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.126D-01 0.145D+00 0.282D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.164D+00 0.836D+00 Coeff: -0.126D-01 0.144D+00 0.282D+00 0.586D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=4.98D-04 DE=-7.44D-05 OVMax= 1.54D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28232432988 Delta-E= 0.000095614133 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28232432988 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=4.98D-04 DE= 9.56D-05 OVMax= 2.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -2029.28233136473 Delta-E= -0.000007034848 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28233136473 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.426D+00 0.574D+00 Coeff-En: 0.375D+00 0.625D+00 Coeff: 0.426D+00 0.574D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=9.77D-04 DE=-7.03D-06 OVMax= 3.23D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 9.98D-01 E= -2029.28232991599 Delta-E= 0.000001448743 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28233136473 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 4.48D-01 WtEn= 5.52D-01 Coeff-Com: 0.251D-01 0.504D+00 0.471D+00 Coeff-En: 0.000D+00 0.512D+00 0.488D+00 Coeff: 0.113D-01 0.509D+00 0.480D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=5.18D-04 DE= 1.45D-06 OVMax= 1.65D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.01D+00 4.83D-01 E= -2029.28235047110 Delta-E= -0.000020555116 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28235047110 IErMin= 4 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.313D+00 0.314D+00 0.376D+00 Coeff: -0.326D-02 0.313D+00 0.314D+00 0.376D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.45D-04 DE=-2.06D-05 OVMax= 2.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.01D+00 4.95D-01 3.93D-01 E= -2029.28235142433 Delta-E= -0.000000953227 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28235142433 IErMin= 5 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.176D+00 0.178D+00 0.221D+00 0.427D+00 Coeff: -0.234D-02 0.176D+00 0.178D+00 0.221D+00 0.427D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.41D-05 DE=-9.53D-07 OVMax= 1.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.01D+00 4.97D-01 4.03D-01 7.03D-01 E= -2029.28235143518 Delta-E= -0.000000010852 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28235143518 IErMin= 6 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-03 0.691D-01 0.699D-01 0.872D-01 0.198D+00 0.577D+00 Coeff: -0.949D-03 0.691D-01 0.699D-01 0.872D-01 0.198D+00 0.577D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=1.97D-06 DE=-1.09D-08 OVMax= 3.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.01D+00 4.97D-01 4.02D-01 7.23D-01 CP: 9.05D-01 E= -2029.28235143543 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28235143543 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-04 0.431D-02 0.444D-02 0.542D-02 0.282D-01 0.335D+00 Coeff-Com: 0.623D+00 Coeff: -0.752D-04 0.431D-02 0.444D-02 0.542D-02 0.282D-01 0.335D+00 Coeff: 0.623D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.01D-06 DE=-2.53D-10 OVMax= 2.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 1.01D+00 4.97D-01 4.02D-01 7.26D-01 CP: 9.51D-01 7.33D-01 E= -2029.28235143545 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28235143545 IErMin= 8 ErrMin= 8.51D-08 ErrMax= 8.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-12 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-04-0.317D-02-0.316D-02-0.402D-02 0.100D-02 0.162D+00 Coeff-Com: 0.390D+00 0.458D+00 Coeff: 0.332D-04-0.317D-02-0.316D-02-0.402D-02 0.100D-02 0.162D+00 Coeff: 0.390D+00 0.458D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=2.66D-07 DE=-1.27D-11 OVMax= 7.99D-07 SCF Done: E(RB3LYP) = -2029.28235144 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0225 KE= 1.984612154582D+03 PE=-1.576667205522D+04 EE= 6.227465700946D+03 Leave Link 502 at Sun Oct 29 07:25:56 2023, MaxMem= 1073741824 cpu: 1784.1 elap: 223.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29058 LenP2D= 85082. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:25:59 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:25:59 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:27:27 2023, MaxMem= 1073741824 cpu: 701.7 elap: 87.9 (Enter /opt/g16/l716.exe) Dipole =-4.59375354D-01 7.73410011D-01-2.80459698D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000334655 0.001596768 -0.000387426 2 13 0.000879354 0.000791523 -0.000195302 3 6 0.001346631 0.000606860 -0.000414496 4 6 0.000022270 -0.000336658 -0.000081148 5 1 -0.000043566 0.000115146 0.000084217 6 6 -0.000225672 0.000049433 -0.000060425 7 1 -0.000049043 -0.000031902 0.000004595 8 6 -0.000178765 -0.000183207 0.000037756 9 1 0.000006354 0.000026018 0.000030507 10 6 0.000147041 0.000266655 0.000041649 11 6 -0.000149695 -0.000122348 -0.000054911 12 1 0.000014634 0.000039294 0.000002380 13 6 0.000397064 0.000123411 0.000066155 14 1 0.000014519 -0.000040706 -0.000033216 15 6 0.000246812 -0.000290934 -0.000139080 16 1 0.000087490 0.000116362 -0.000006999 17 6 -0.001476417 0.000295344 0.001152862 18 6 0.000069295 0.000318784 0.000004923 19 6 0.000238165 -0.001510178 -0.000551157 20 6 0.000428152 0.000531948 -0.000085098 21 6 0.000276327 -0.000313954 -0.000033619 22 1 -0.000154748 -0.000122803 0.000011380 23 1 -0.000037937 0.000026634 0.000000666 24 1 0.000118676 0.000032838 0.000052159 25 6 -0.000512302 0.000062942 0.000040291 26 1 0.000110121 0.000145051 -0.000034813 27 1 0.000106082 -0.000050062 -0.000089096 28 1 0.000148133 -0.000090123 -0.000048676 29 6 0.000021170 -0.000324487 -0.000163811 30 1 -0.000029188 0.000218534 0.000265608 31 1 -0.000003491 0.000332162 0.000154155 32 1 -0.000062865 -0.000115106 0.000151139 33 6 -0.000621420 -0.000252895 -0.000155419 34 6 0.000188970 0.000164045 -0.000103096 35 6 -0.000037050 -0.000047537 -0.000105261 36 1 0.000009696 -0.000043194 0.000019044 37 6 -0.000082192 0.000152402 -0.000000549 38 1 0.000003072 -0.000003920 0.000019826 39 6 -0.000017601 0.000123590 0.000069292 40 1 0.000025808 0.000015448 -0.000008121 41 6 -0.000057602 -0.000264210 -0.000094511 42 6 -0.000020528 -0.000200342 0.000073851 43 1 0.000059354 -0.000042672 -0.000058438 44 1 0.000022735 0.000041189 0.000042945 45 1 -0.000016173 0.000055823 0.000029134 46 6 0.000119055 0.000133821 0.000179627 47 1 -0.000030726 0.000010852 -0.000025031 48 1 0.000258258 -0.000401062 -0.000121135 49 1 -0.000052833 0.000022958 0.000034931 50 6 -0.002169988 -0.001146395 0.000982075 51 53 0.000050275 -0.000200038 -0.000051884 52 53 0.000700777 -0.000280779 0.000189460 53 53 -0.000272009 -0.000231670 0.000084336 54 53 -0.000196500 0.000174369 0.000179867 55 7 -0.002125018 -0.000690837 0.001709824 56 7 0.001192135 0.000682590 0.000051082 57 7 0.001610029 0.000256915 -0.002973221 58 7 0.000490041 -0.000523182 -0.000027974 59 6 0.000100154 0.000252861 -0.000296592 60 1 0.000192063 0.000062918 0.000244498 61 1 -0.000027246 -0.000118654 0.000021425 62 1 0.000097094 -0.000137036 0.000049291 63 6 -0.001212586 0.001444655 0.000487388 64 6 -0.000203974 -0.002395749 0.001006799 65 6 -0.000932664 -0.000052948 0.000443549 66 6 0.000707182 0.000118756 -0.000190066 67 1 0.000017057 0.000225910 0.000083326 68 6 -0.000744047 0.000843412 -0.000094543 69 1 -0.000023111 0.000090345 0.000063837 70 6 -0.000278671 -0.001224257 0.000196116 71 1 0.000029269 -0.000003455 0.000037946 72 6 0.001354263 0.000239978 -0.000742109 73 6 0.000047578 -0.000249901 0.000475368 74 1 -0.000118475 -0.000067213 -0.000344166 75 1 0.000008621 0.000009297 0.000011065 76 1 0.000094922 0.000079823 -0.000186509 77 1 -0.000143779 0.000478694 -0.000386138 78 1 0.000426179 0.000355048 -0.000265503 79 1 0.000159657 0.000379009 -0.000276802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973221 RMS 0.000525326 Leave Link 716 at Sun Oct 29 07:27:27 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594890 RMS 0.000463682 Search for a local minimum. Step number 32 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46368D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -6.71D-05 DEPred=-9.41D-05 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 2.0182D+00 2.2558D+00 Trust test= 7.13D-01 RLast= 7.52D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00021 0.00219 0.00280 0.00313 0.00348 Eigenvalues --- 0.00454 0.00867 0.00924 0.01034 0.01155 Eigenvalues --- 0.01328 0.01447 0.01480 0.01521 0.01536 Eigenvalues --- 0.01550 0.01574 0.01619 0.01651 0.01679 Eigenvalues --- 0.01705 0.01788 0.01801 0.01824 0.01865 Eigenvalues --- 0.01890 0.01923 0.01982 0.02017 0.02022 Eigenvalues --- 0.02037 0.02077 0.02087 0.02094 0.02099 Eigenvalues --- 0.02106 0.02112 0.02124 0.02126 0.02145 Eigenvalues --- 0.02150 0.02155 0.02171 0.02212 0.02277 Eigenvalues --- 0.02309 0.02397 0.02930 0.03159 0.03827 Eigenvalues --- 0.04125 0.04467 0.05148 0.05205 0.05258 Eigenvalues --- 0.05302 0.05589 0.05783 0.05798 0.05810 Eigenvalues --- 0.05914 0.06192 0.06307 0.07011 0.07077 Eigenvalues --- 0.07113 0.07132 0.07188 0.07353 0.07367 Eigenvalues --- 0.07386 0.07407 0.07543 0.07943 0.08311 Eigenvalues --- 0.08710 0.08795 0.08923 0.09095 0.10527 Eigenvalues --- 0.11669 0.12611 0.13696 0.14361 0.14589 Eigenvalues --- 0.14932 0.15723 0.15874 0.15938 0.15963 Eigenvalues --- 0.15973 0.15985 0.15987 0.15991 0.15994 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16007 0.16012 0.16018 0.16022 0.16036 Eigenvalues --- 0.16052 0.16087 0.16107 0.16146 0.16171 Eigenvalues --- 0.16247 0.16599 0.17113 0.18088 0.18802 Eigenvalues --- 0.19556 0.19773 0.20789 0.22038 0.22059 Eigenvalues --- 0.22094 0.22188 0.22704 0.23392 0.23441 Eigenvalues --- 0.23509 0.23860 0.24107 0.24503 0.24687 Eigenvalues --- 0.24806 0.24883 0.25006 0.25056 0.25263 Eigenvalues --- 0.25519 0.25707 0.26695 0.27325 0.27844 Eigenvalues --- 0.28763 0.28912 0.29431 0.31363 0.31963 Eigenvalues --- 0.32267 0.32728 0.32782 0.32943 0.33033 Eigenvalues --- 0.33140 0.33229 0.33326 0.33364 0.33449 Eigenvalues --- 0.33585 0.33658 0.33694 0.33727 0.33837 Eigenvalues --- 0.33883 0.33942 0.33954 0.33986 0.33994 Eigenvalues --- 0.34016 0.34031 0.34048 0.34060 0.34159 Eigenvalues --- 0.34338 0.34466 0.34644 0.34755 0.34784 Eigenvalues --- 0.34818 0.34820 0.34824 0.34924 0.34950 Eigenvalues --- 0.34976 0.34990 0.35012 0.35051 0.35081 Eigenvalues --- 0.35393 0.35968 0.37291 0.37340 0.38238 Eigenvalues --- 0.39822 0.40046 0.40300 0.40375 0.40663 Eigenvalues --- 0.41003 0.41247 0.41333 0.41649 0.42126 Eigenvalues --- 0.42502 0.42550 0.42897 0.44205 0.45038 Eigenvalues --- 0.45188 0.45236 0.45333 0.45834 0.46180 Eigenvalues --- 0.46315 0.46360 0.46672 0.49876 0.49986 Eigenvalues --- 0.52302 0.53193 0.60474 0.66833 0.79791 Eigenvalues --- 3.06700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.10969241D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.71D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6538752036D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.52D-07 Info= 0 Equed=N FErr= 1.40D-09 BErr= 3.39D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.23D-07 Info= 0 Equed=N FErr= 8.91D-10 BErr= 6.03D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.31D-07 Info= 0 Equed=N FErr= 2.71D-10 BErr= 4.21D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.07D-06 Info= 0 Equed=N FErr= 2.45D-10 BErr= 5.16D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.28D-06 Info= 0 Equed=N FErr= 1.21D-10 BErr= 2.11D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.53D-06 Info= 0 Equed=N FErr= 1.01D-10 BErr= 6.65D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.63D-06 Info= 0 Equed=N FErr= 6.29D-11 BErr= 7.34D-17 Old DIIS coefficients: 1.53944 0.47742 -2.24423 1.22737 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42355 0.44148 -2.00000 1.13497 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02403538 RMS(Int)= 0.00034600 Iteration 2 RMS(Cart)= 0.00041676 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001529 ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 2.02D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75119 -0.00012 -0.00030 -0.00033 -0.00063 4.75056 R2 4.73442 -0.00011 0.00061 0.00054 0.00115 4.73557 R3 3.63727 -0.00046 0.00037 -0.00023 0.00014 3.63741 R4 3.61351 0.00064 -0.00071 -0.00003 -0.00073 3.61278 R5 4.72972 -0.00000 -0.00012 0.00025 0.00014 4.72985 R6 4.74751 0.00012 -0.00021 -0.00005 -0.00025 4.74726 R7 3.66544 -0.00054 0.00118 -0.00022 0.00096 3.66640 R8 3.61096 0.00085 0.00027 0.00091 0.00120 3.61215 R9 2.62395 -0.00011 -0.00006 -0.00013 -0.00020 2.62376 R10 2.71018 0.00149 -0.00028 0.00015 -0.00014 2.71004 R11 2.68044 0.00058 0.00078 0.00059 0.00137 2.68181 R12 2.04599 -0.00010 -0.00011 0.00004 -0.00006 2.04593 R13 2.65342 -0.00038 -0.00007 -0.00001 -0.00008 2.65333 R14 2.05069 -0.00006 -0.00006 -0.00001 -0.00007 2.05062 R15 2.59054 -0.00066 0.00014 -0.00007 0.00007 2.59061 R16 2.05121 0.00003 -0.00004 -0.00001 -0.00004 2.05117 R17 2.68075 -0.00048 -0.00022 -0.00005 -0.00027 2.68049 R18 2.67943 -0.00033 0.00004 -0.00003 0.00001 2.67944 R19 2.73404 0.00081 0.00012 0.00010 0.00022 2.73426 R20 2.05138 0.00004 -0.00002 -0.00000 -0.00002 2.05136 R21 2.59065 -0.00080 -0.00003 -0.00018 -0.00021 2.59044 R22 2.05048 -0.00004 -0.00006 -0.00001 -0.00007 2.05041 R23 2.65375 -0.00032 0.00016 0.00007 0.00023 2.65398 R24 2.04837 -0.00013 0.00006 -0.00020 -0.00014 2.04823 R25 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-0.00405 0.05048 D30 -3.06491 -0.00085 -0.00342 -0.00279 -0.00622 -3.07113 D31 3.09163 -0.00125 -0.00067 -0.00251 -0.00317 3.08845 D32 -0.02781 -0.00152 -0.00188 -0.00346 -0.00534 -0.03315 D33 1.34905 -0.00191 -0.00789 -0.00551 -0.01344 1.33561 D34 -0.70291 -0.00067 -0.00850 -0.00438 -0.01284 -0.71575 D35 -1.69100 -0.00140 -0.00942 -0.00491 -0.01436 -1.70536 D36 2.54023 -0.00015 -0.01003 -0.00377 -0.01376 2.52647 D37 -3.11919 -0.00016 -0.00109 -0.00046 -0.00156 -3.12074 D38 0.04963 0.00006 -0.00069 -0.00030 -0.00099 0.04864 D39 0.05661 0.00017 -0.00165 -0.00064 -0.00229 0.05432 D40 -3.05775 0.00039 -0.00125 -0.00048 -0.00172 -3.05947 D41 3.12767 -0.00015 -0.00044 -0.00040 -0.00084 3.12683 D42 0.01713 -0.00028 -0.00113 -0.00082 -0.00195 0.01518 D43 0.01368 0.00008 -0.00004 -0.00023 -0.00026 0.01342 D44 -3.09686 -0.00006 -0.00072 -0.00065 -0.00137 -3.09823 D45 3.08013 0.00016 0.00177 0.00078 0.00256 3.08269 D46 -0.04547 0.00007 0.00122 0.00055 0.00177 -0.04370 D47 -0.03122 0.00004 0.00111 0.00037 0.00148 -0.02974 D48 3.12637 -0.00006 0.00055 0.00014 0.00069 3.12706 D49 0.01553 -0.00019 -0.00089 -0.00060 -0.00149 0.01404 D50 -3.12273 -0.00024 -0.00092 -0.00055 -0.00146 -3.12419 D51 3.14114 -0.00010 -0.00033 -0.00037 -0.00070 3.14044 D52 0.00288 -0.00015 -0.00036 -0.00031 -0.00067 0.00220 D53 0.00903 0.00035 0.00047 0.00078 0.00125 0.01028 D54 3.13067 0.00063 0.00156 0.00165 0.00320 3.13387 D55 -3.11615 0.00027 -0.00011 0.00055 0.00044 -3.11571 D56 0.00548 0.00055 0.00098 0.00141 0.00239 0.00787 D57 -3.13590 0.00008 0.00019 -0.00024 -0.00005 -3.13596 D58 -0.01443 -0.00026 -0.00011 -0.00047 -0.00058 -0.01502 D59 0.00911 0.00003 0.00016 -0.00019 -0.00003 0.00908 D60 3.13058 -0.00031 -0.00014 -0.00042 -0.00056 3.13002 D61 -3.08332 0.00046 -0.00041 -0.00011 -0.00053 -3.08385 D62 0.01820 0.00025 -0.00009 0.00010 0.00001 0.01821 D63 0.03842 0.00013 -0.00070 -0.00034 -0.00105 0.03738 D64 3.13994 -0.00008 -0.00038 -0.00012 -0.00051 3.13944 D65 -0.00971 0.00018 0.00076 0.00106 0.00182 -0.00789 D66 -3.10821 0.00084 -0.00024 0.00117 0.00093 -3.10728 D67 3.09217 -0.00003 0.00108 0.00126 0.00234 3.09451 D68 -0.00633 0.00063 0.00008 0.00137 0.00145 -0.00488 D69 3.11732 -0.00029 0.00005 -0.00081 -0.00076 3.11656 D70 -0.00212 -0.00056 -0.00116 -0.00176 -0.00292 -0.00504 D71 -0.07118 -0.00112 0.00116 -0.00093 0.00023 -0.07095 D72 3.09257 -0.00139 -0.00005 -0.00188 -0.00194 3.09063 D73 1.23316 -0.00089 -0.00714 -0.00021 -0.00736 1.22579 D74 -0.78306 -0.00007 -0.00426 -0.00016 -0.00442 -0.78747 D75 -1.86324 -0.00012 -0.00821 -0.00009 -0.00831 -1.87155 D76 2.40373 0.00069 -0.00533 -0.00003 -0.00536 2.39837 D77 -2.28321 -0.00024 -0.00241 -0.00212 -0.00452 -2.28773 D78 1.92687 -0.00015 -0.00290 -0.00206 -0.00496 1.92191 D79 -0.21536 0.00000 -0.00284 -0.00143 -0.00427 -0.21962 D80 0.76199 0.00016 0.00078 -0.00006 0.00071 0.76271 D81 -1.31112 0.00026 0.00030 -0.00001 0.00028 -1.31084 D82 2.82985 0.00041 0.00035 0.00062 0.00097 2.83081 D83 3.10427 0.00047 0.00330 0.00505 0.00834 3.11261 D84 -0.83725 -0.00100 0.00442 0.00342 0.00785 -0.82940 D85 0.04437 0.00010 0.00056 0.00330 0.00386 0.04823 D86 2.38604 -0.00137 0.00169 0.00167 0.00337 2.38941 D87 -3.10283 -0.00040 -0.00332 -0.00511 -0.00840 -3.11123 D88 0.07610 -0.00021 -0.00511 -0.00684 -0.01199 0.06410 D89 -0.04468 -0.00009 -0.00060 -0.00332 -0.00389 -0.04857 D90 3.13425 0.00010 -0.00238 -0.00504 -0.00749 3.12676 D91 0.92518 -0.00013 -0.00016 0.00274 0.00258 0.92777 D92 -1.21939 -0.00015 -0.00024 0.00276 0.00252 -1.21687 D93 2.98791 -0.00008 -0.00008 0.00275 0.00268 2.99058 D94 3.04624 0.00008 0.00009 0.00212 0.00221 3.04845 D95 0.90166 0.00006 0.00001 0.00214 0.00215 0.90381 D96 -1.17422 0.00013 0.00017 0.00214 0.00231 -1.17192 D97 -1.18082 0.00011 -0.00014 0.00201 0.00187 -1.17895 D98 2.95779 0.00009 -0.00022 0.00203 0.00181 2.95960 D99 0.88190 0.00015 -0.00006 0.00203 0.00197 0.88387 D100 3.08682 0.00014 0.00223 0.00016 0.00239 3.08921 D101 1.02552 0.00016 0.00205 -0.00007 0.00198 1.02750 D102 -1.12461 0.00016 0.00229 0.00008 0.00237 -1.12224 D103 0.98948 0.00015 0.00221 0.00030 0.00250 0.99199 D104 -1.07181 0.00018 0.00203 0.00006 0.00209 -1.06973 D105 3.06124 0.00017 0.00227 0.00021 0.00248 3.06372 D106 -1.04102 -0.00018 0.00249 -0.00003 0.00246 -1.03857 D107 -3.10232 -0.00016 0.00231 -0.00026 0.00204 -3.10028 D108 1.03073 -0.00017 0.00255 -0.00011 0.00244 1.03317 D109 1.16652 0.00002 0.00529 0.00305 0.00834 1.17486 D110 -0.97310 0.00018 0.00574 0.00339 0.00913 -0.96396 D111 -3.03249 0.00006 0.00545 0.00315 0.00860 -3.02390 D112 -3.02573 -0.00000 0.00490 0.00358 0.00848 -3.01725 D113 1.11784 0.00016 0.00535 0.00393 0.00927 1.12711 D114 -0.94156 0.00004 0.00506 0.00368 0.00874 -0.93282 D115 -0.99689 -0.00005 0.00515 0.00388 0.00902 -0.98786 D116 -3.13651 0.00011 0.00560 0.00422 0.00982 -3.12669 D117 1.08729 -0.00001 0.00531 0.00397 0.00928 1.09656 D118 0.07698 0.00005 0.00045 0.00034 0.00080 0.07778 D119 -3.00502 0.00007 0.00018 -0.00009 0.00009 -3.00493 D120 3.11497 0.00008 -0.00029 -0.00018 -0.00047 3.11450 D121 0.03297 0.00010 -0.00056 -0.00061 -0.00117 0.03180 D122 -0.06676 -0.00005 -0.00036 -0.00021 -0.00057 -0.06733 D123 3.08270 -0.00010 -0.00024 -0.00039 -0.00063 3.08207 D124 -3.10202 -0.00000 0.00032 0.00032 0.00064 -3.10138 D125 0.04745 -0.00005 0.00044 0.00014 0.00058 0.04803 D126 -1.52899 0.00004 0.00028 0.00088 0.00117 -1.52782 D127 1.55713 -0.00026 0.00304 0.00345 0.00648 1.56362 D128 1.50971 0.00000 -0.00044 0.00038 -0.00005 1.50965 D129 -1.68736 -0.00029 0.00232 0.00295 0.00526 -1.68210 D130 3.12437 0.00001 0.00015 -0.00009 0.00006 3.12444 D131 -0.03592 -0.00001 -0.00031 -0.00022 -0.00053 -0.03645 D132 -0.07538 -0.00001 0.00044 0.00032 0.00076 -0.07462 D133 3.04751 -0.00002 -0.00002 0.00018 0.00016 3.04767 D134 -0.76304 -0.00006 0.00137 0.00136 0.00273 -0.76031 D135 -2.88059 -0.00002 0.00134 0.00123 0.00257 -2.87803 D136 1.31986 -0.00006 0.00124 0.00120 0.00244 1.32230 D137 2.43886 -0.00005 0.00108 0.00094 0.00201 2.44088 D138 0.32131 -0.00001 0.00105 0.00080 0.00185 0.32316 D139 -1.76142 -0.00004 0.00095 0.00077 0.00172 -1.75970 D140 -3.13964 0.00001 0.00019 0.00020 0.00039 -3.13925 D141 -0.01387 -0.00004 0.00007 -0.00002 0.00004 -0.01383 D142 -0.01697 -0.00000 -0.00028 0.00006 -0.00022 -0.01718 D143 3.10880 -0.00005 -0.00040 -0.00016 -0.00056 3.10824 D144 -3.11663 0.00005 0.00003 0.00024 0.00026 -3.11637 D145 0.02456 0.00002 0.00003 0.00016 0.00020 0.02475 D146 0.00912 -0.00000 -0.00009 0.00001 -0.00008 0.00904 D147 -3.13287 -0.00003 -0.00009 -0.00006 -0.00015 -3.13302 D148 0.01526 0.00003 0.00012 -0.00005 0.00006 0.01533 D149 -3.13393 0.00008 -0.00000 0.00013 0.00013 -3.13381 D150 -3.12673 0.00001 0.00012 -0.00012 -0.00000 -3.12673 D151 0.00726 0.00006 0.00001 0.00006 0.00006 0.00732 D152 2.09293 0.00002 -0.00398 0.00035 -0.00363 2.08929 D153 -0.01545 0.00002 -0.00403 0.00059 -0.00344 -0.01889 D154 -2.11390 0.00004 -0.00411 0.00044 -0.00368 -2.11757 D155 -1.04072 -0.00003 -0.00386 0.00016 -0.00370 -1.04442 D156 3.13408 -0.00003 -0.00391 0.00041 -0.00351 3.13058 D157 1.03564 -0.00000 -0.00399 0.00025 -0.00374 1.03190 D158 0.08513 -0.00013 0.00012 -0.00173 -0.00159 0.08354 D159 2.46414 -0.00094 -0.00190 -0.00236 -0.00426 2.45989 D160 -3.11085 -0.00001 -0.00009 -0.00219 -0.00226 -3.11311 D161 -0.73185 -0.00082 -0.00211 -0.00282 -0.00492 -0.73677 D162 -0.08638 0.00017 -0.00017 0.00178 0.00162 -0.08476 D163 -3.09863 0.00032 -0.00756 -0.00218 -0.00968 -3.10831 D164 3.10957 0.00009 0.00011 0.00234 0.00245 3.11202 D165 0.09732 0.00024 -0.00728 -0.00162 -0.00885 0.08847 D166 2.41885 -0.00004 0.00164 0.00210 0.00374 2.42259 D167 0.26504 -0.00014 0.00188 0.00216 0.00404 0.26908 D168 -1.81273 -0.00001 0.00219 0.00278 0.00497 -1.80776 D169 -0.78438 0.00007 0.00139 0.00154 0.00292 -0.78145 D170 -2.93818 -0.00003 0.00163 0.00160 0.00323 -2.93496 D171 1.26723 0.00010 0.00193 0.00222 0.00415 1.27138 D172 1.41712 0.00022 -0.00234 -0.01044 -0.01278 1.40434 D173 -1.66290 0.00033 -0.00408 -0.00895 -0.01304 -1.67595 D174 -1.94572 -0.00015 0.01007 -0.00391 0.00618 -1.93954 D175 1.25744 -0.00004 0.00833 -0.00242 0.00591 1.26336 D176 -0.02204 -0.00014 -0.00921 -0.00769 -0.01683 -0.03887 D177 -3.13787 -0.00005 -0.00330 -0.00313 -0.00645 3.13886 D178 3.05616 -0.00026 -0.00742 -0.00915 -0.01648 3.03968 D179 -0.05966 -0.00016 -0.00150 -0.00459 -0.00611 -0.06577 D180 -3.13937 -0.00002 0.00206 0.00148 0.00356 -3.13580 D181 0.03961 0.00005 0.00272 0.00258 0.00532 0.04493 D182 0.06416 0.00009 0.00038 0.00310 0.00349 0.06766 D183 -3.04005 0.00016 0.00105 0.00420 0.00525 -3.03480 D184 2.31213 0.00000 0.04888 0.02216 0.07103 2.38317 D185 0.19987 0.00006 0.04825 0.02167 0.06992 0.26979 D186 -1.90134 0.00036 0.05068 0.02435 0.07503 -1.82630 D187 -0.85532 -0.00012 0.04297 0.01751 0.06048 -0.79484 D188 -2.96759 -0.00006 0.04234 0.01703 0.05938 -2.90822 D189 1.21439 0.00024 0.04477 0.01971 0.06448 1.27888 D190 -3.13066 0.00007 0.00168 0.00174 0.00339 -3.12727 D191 0.01498 0.00012 0.00160 0.00304 0.00462 0.01960 D192 0.03551 0.00021 0.00726 0.00623 0.01357 0.04908 D193 -3.10203 0.00026 0.00718 0.00753 0.01480 -3.08723 D194 -3.14018 -0.00001 0.00076 -0.00086 -0.00009 -3.14027 D195 0.02435 -0.00002 -0.00061 -0.00005 -0.00064 0.02371 D196 0.00552 0.00003 0.00068 0.00046 0.00116 0.00668 D197 -3.11313 0.00003 -0.00069 0.00127 0.00061 -3.11252 D198 3.10151 -0.00002 0.00067 -0.00106 -0.00040 3.10111 D199 -0.01973 -0.00006 -0.00056 -0.00152 -0.00209 -0.02182 D200 -0.01716 -0.00002 -0.00071 -0.00025 -0.00096 -0.01812 D201 -3.13841 -0.00007 -0.00194 -0.00072 -0.00264 -3.14105 D202 -0.02369 0.00002 0.00068 0.00002 0.00069 -0.02299 D203 3.08136 -0.00005 0.00000 -0.00105 -0.00104 3.08032 D204 3.13804 -0.00003 -0.00053 -0.00043 -0.00097 3.13707 D205 -0.04009 -0.00010 -0.00121 -0.00150 -0.00271 -0.04280 D206 -1.31930 0.00005 0.00508 0.00331 0.00839 -1.31090 D207 2.87973 -0.00004 0.00416 0.00282 0.00698 2.88671 D208 0.78905 -0.00002 0.00461 0.00316 0.00777 0.79681 D209 1.86008 0.00012 0.00578 0.00443 0.01021 1.87029 D210 -0.22408 0.00003 0.00486 0.00394 0.00880 -0.21528 D211 -2.31476 0.00005 0.00531 0.00428 0.00958 -2.30517 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.172103 0.001800 NO RMS Displacement 0.024081 0.001200 NO Predicted change in Energy=-1.566788D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:27:27 2023, MaxMem= 1073741824 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.20D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.152807 -0.129665 -1.107088 2 13 0 2.439634 -0.029447 0.952464 3 6 0 -1.218220 2.434430 0.109452 4 6 0 -2.352885 3.220548 0.258779 5 1 0 -3.297658 2.722885 0.437339 6 6 0 -2.326063 4.620063 0.148820 7 1 0 -3.238256 5.189694 0.293564 8 6 0 -1.146952 5.240604 -0.173627 9 1 0 -1.094111 6.319508 -0.280079 10 6 0 0.027776 4.482178 -0.411980 11 6 0 1.201139 5.169895 -0.812850 12 1 0 1.156830 6.250313 -0.908329 13 6 0 2.359594 4.486109 -1.076503 14 1 0 3.262025 5.007310 -1.378597 15 6 0 2.377534 3.089776 -0.926993 16 1 0 3.307047 2.554486 -1.082760 17 6 0 1.257637 2.363249 -0.540656 18 6 0 0.024398 3.042400 -0.268568 19 6 0 -2.207861 0.475343 1.175618 20 6 0 -2.205873 0.856385 2.668613 21 6 0 -2.142081 -0.426471 3.531773 22 1 0 -1.308428 -1.063724 3.242301 23 1 0 -3.065029 -1.001752 3.482664 24 1 0 -1.985518 -0.125642 4.571453 25 6 0 -3.491526 1.614914 3.067080 26 1 0 -3.451326 1.807107 4.143535 27 1 0 -4.384997 1.020854 2.870391 28 1 0 -3.576896 2.576793 2.559270 29 6 0 -0.971362 1.710318 3.019577 30 1 0 -0.988435 2.693904 2.553558 31 1 0 -0.048200 1.201690 2.733414 32 1 0 -0.948166 1.853753 4.103409 33 6 0 -3.887237 -1.400049 1.152516 34 6 0 -5.239944 -0.996970 1.142719 35 6 0 -6.199099 -1.878400 1.648346 36 1 0 -7.240475 -1.570044 1.659595 37 6 0 -5.840719 -3.142893 2.111514 38 1 0 -6.599106 -3.816100 2.499199 39 6 0 -4.510939 -3.544568 2.056599 40 1 0 -4.227339 -4.537673 2.394051 41 6 0 -3.514001 -2.689973 1.570121 42 6 0 -5.677918 0.314407 0.538157 43 1 0 -5.024099 1.146704 0.802289 44 1 0 -6.692088 0.564943 0.858738 45 1 0 -5.677977 0.255139 -0.555192 46 6 0 -2.088594 -3.176184 1.521608 47 1 0 -1.732978 -3.444425 2.521720 48 1 0 -1.405835 -2.432821 1.116597 49 1 0 -2.010958 -4.070576 0.895560 50 6 0 2.134514 0.276357 -1.341427 51 53 0 -3.506321 1.174932 -2.776116 52 53 0 -0.919178 -2.059958 -2.122927 53 53 0 1.418517 -1.760908 2.443782 54 53 0 4.094504 1.453238 2.124602 55 7 0 -1.395885 1.031482 0.228500 56 7 0 -2.918975 -0.507317 0.603278 57 7 0 1.448684 0.958354 -0.391614 58 7 0 2.918961 -0.651879 -0.790104 59 6 0 1.974378 0.486673 -2.812976 60 1 0 2.934841 0.468186 -3.326906 61 1 0 1.454339 1.421171 -3.017907 62 1 0 1.377246 -0.345760 -3.197561 63 6 0 3.799613 -1.514725 -1.507193 64 6 0 3.532056 -2.889685 -1.590017 65 6 0 2.355587 -3.534162 -0.903109 66 6 0 4.425435 -3.696951 -2.309012 67 1 0 4.216648 -4.760306 -2.388279 68 6 0 5.559788 -3.164137 -2.906741 69 1 0 6.238438 -3.805921 -3.460177 70 6 0 5.838056 -1.803998 -2.770273 71 1 0 6.743238 -1.388551 -3.203549 72 6 0 4.979072 -0.962550 -2.062483 73 6 0 5.348537 0.488788 -1.865099 74 1 0 4.745908 1.168798 -2.478743 75 1 0 6.393033 0.652341 -2.139815 76 1 0 5.223266 0.794909 -0.823246 77 1 0 1.862407 -4.249976 -1.568133 78 1 0 1.614032 -2.809628 -0.579118 79 1 0 2.688581 -4.085025 -0.016340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0547799 0.0344941 0.0332926 Leave Link 202 at Sun Oct 29 07:27:28 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5525.4541342152 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2609579606 Hartrees. Nuclear repulsion after empirical dispersion term = 5525.1931762546 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:27:28 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29079 LenP2D= 85112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 779 780 781 781 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:27:31 2023, MaxMem= 1073741824 cpu: 25.4 elap: 3.2 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:27:31 2023, MaxMem= 1073741824 cpu: 1.0 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 -0.000293 -0.004556 0.000026 Ang= -0.52 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97752521258 Leave Link 401 at Sun Oct 29 07:27:41 2023, MaxMem= 1073741824 cpu: 78.6 elap: 9.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28060951180 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28060951180 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.542 Goal= None Shift= 0.000 GapD= 0.542 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=7.38D-03 OVMax= 8.19D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.39D-04 CP: 1.00D+00 E= -2029.28247242043 Delta-E= -0.001862908633 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28247242043 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-06 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.736D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.735D-01 0.107D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.04D-03 DE=-1.86D-03 OVMax= 9.77D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.03D+00 E= -2029.28249048896 Delta-E= -0.000018068530 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28249048896 IErMin= 3 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 9.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.623D+00 0.423D+00 Coeff: -0.455D-01 0.623D+00 0.423D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=4.81D-04 DE=-1.81D-05 OVMax= 8.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28245507360 Delta-E= 0.000035415368 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28245507360 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=4.81D-04 DE= 3.54D-05 OVMax= 8.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 E= -2029.28247266389 Delta-E= -0.000017590298 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28247266389 IErMin= 2 ErrMin= 6.85D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D+00 0.740D+00 Coeff: 0.260D+00 0.740D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.46D-06 MaxDP=9.15D-04 DE=-1.76D-05 OVMax= 1.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 1.00D+00 1.00D+00 E= -2029.28246120912 Delta-E= 0.000011454778 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28247266389 IErMin= 2 ErrMin= 6.85D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 7.19D-06 IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01 Coeff-Com: -0.368D-02 0.621D+00 0.383D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.180D-02 0.644D+00 0.358D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=5.30D-04 DE= 1.15D-05 OVMax= 8.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.01D+00 4.41D-01 E= -2029.28247943269 Delta-E= -0.000018223574 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28247943269 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 7.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.430D+00 0.236D+00 0.339D+00 Coeff: -0.431D-02 0.430D+00 0.236D+00 0.339D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=6.09D-05 DE=-1.82D-05 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.01D+00 3.86D-01 4.37D-01 E= -2029.28247971471 Delta-E= -0.000000282022 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28247971471 IErMin= 5 ErrMin= 9.55D-07 ErrMax= 9.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.213D+00 0.115D+00 0.188D+00 0.486D+00 Coeff: -0.223D-02 0.213D+00 0.115D+00 0.188D+00 0.486D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=9.76D-06 DE=-2.82D-07 OVMax= 1.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.07D-08 CP: 1.00D+00 1.01D+00 3.86D-01 4.54D-01 8.57D-01 E= -2029.28247971628 Delta-E= -0.000000001565 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28247971628 IErMin= 6 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-03 0.692D-01 0.367D-01 0.687D-01 0.334D+00 0.492D+00 Coeff: -0.757D-03 0.692D-01 0.367D-01 0.687D-01 0.334D+00 0.492D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=3.53D-06 DE=-1.57D-09 OVMax= 5.32D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.01D+00 3.86D-01 4.56D-01 8.79D-01 CP: 7.47D-01 E= -2029.28247971678 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28247971678 IErMin= 7 ErrMin= 9.29D-08 ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-04 0.342D-02 0.154D-02 0.639D-02 0.949D-01 0.231D+00 Coeff-Com: 0.663D+00 Coeff: -0.518D-04 0.342D-02 0.154D-02 0.639D-02 0.949D-01 0.231D+00 Coeff: 0.663D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=6.37D-07 DE=-5.00D-10 OVMax= 1.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.00D+00 1.01D+00 3.86D-01 4.57D-01 8.91D-01 CP: 7.70D-01 7.65D-01 E= -2029.28247971683 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28247971683 IErMin= 8 ErrMin= 6.68D-08 ErrMax= 6.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-04-0.378D-02-0.218D-02-0.189D-02 0.334D-01 0.105D+00 Coeff-Com: 0.426D+00 0.443D+00 Coeff: 0.319D-04-0.378D-02-0.218D-02-0.189D-02 0.334D-01 0.105D+00 Coeff: 0.426D+00 0.443D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=2.72D-07 DE=-5.46D-11 OVMax= 6.23D-07 SCF Done: E(RB3LYP) = -2029.28247972 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0225 KE= 1.984610604564D+03 PE=-1.576641892727D+04 EE= 6.227332666732D+03 Leave Link 502 at Sun Oct 29 07:31:26 2023, MaxMem= 1073741824 cpu: 1795.6 elap: 225.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29079 LenP2D= 85112. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:31:28 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:31:28 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:32:56 2023, MaxMem= 1073741824 cpu: 695.9 elap: 87.1 (Enter /opt/g16/l716.exe) Dipole =-4.32929116D-01 7.73629416D-01 1.34145188D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000358990 0.001351156 -0.000451410 2 13 0.000772361 0.000896729 0.000006362 3 6 0.001406247 0.000506445 -0.000513982 4 6 0.000059576 -0.000292438 -0.000142516 5 1 0.000015718 0.000076723 0.000135975 6 6 -0.000267611 0.000102239 -0.000029819 7 1 -0.000036274 -0.000019356 -0.000015949 8 6 -0.000069746 -0.000206776 0.000029768 9 1 -0.000008513 0.000045253 0.000023060 10 6 0.000078259 0.000174431 0.000037703 11 6 -0.000105171 -0.000089296 -0.000037714 12 1 -0.000002399 0.000052095 -0.000008451 13 6 0.000350701 0.000056568 0.000063884 14 1 0.000000255 -0.000029200 -0.000014748 15 6 0.000165655 -0.000176353 -0.000044108 16 1 -0.000008359 0.000034402 -0.000019714 17 6 -0.001184824 -0.000121995 0.001286771 18 6 0.000010846 0.000309781 -0.000075415 19 6 0.000214121 -0.001296541 -0.000258663 20 6 0.000245865 0.000104582 -0.000206180 21 6 0.000417044 -0.000090135 0.000027182 22 1 -0.000128327 -0.000168172 0.000014126 23 1 -0.000024793 -0.000004435 -0.000012245 24 1 0.000093970 0.000032082 0.000022940 25 6 -0.000367520 0.000170414 0.000008038 26 1 0.000075201 0.000134651 -0.000043861 27 1 0.000086460 -0.000121759 -0.000085127 28 1 0.000158176 -0.000066186 -0.000061958 29 6 -0.000003110 -0.000235421 -0.000032676 30 1 0.000014722 0.000223864 0.000271255 31 1 0.000022523 0.000265934 0.000090637 32 1 -0.000091011 -0.000085508 0.000130269 33 6 -0.000622802 -0.000365762 0.000028856 34 6 0.000191880 0.000241322 -0.000135233 35 6 -0.000025404 -0.000041816 -0.000061470 36 1 0.000021032 -0.000033972 0.000002109 37 6 -0.000098854 0.000110182 -0.000003442 38 1 0.000009268 -0.000012972 0.000008880 39 6 0.000042364 0.000105035 0.000037282 40 1 0.000021434 -0.000007485 -0.000014149 41 6 -0.000176747 -0.000173566 -0.000062254 42 6 -0.000067163 -0.000162473 0.000026007 43 1 0.000057692 -0.000049212 -0.000009936 44 1 0.000025412 0.000040530 0.000025617 45 1 -0.000017219 0.000008432 0.000084714 46 6 0.000191423 0.000123472 0.000157392 47 1 -0.000008663 -0.000000413 -0.000057536 48 1 0.000249458 -0.000333558 -0.000118840 49 1 -0.000061552 0.000018820 0.000061178 50 6 -0.001716545 -0.000609229 0.000942804 51 53 0.000032054 -0.000147579 0.000002000 52 53 0.000138714 -0.000466698 -0.000030907 53 53 -0.000298618 -0.000097029 -0.000226924 54 53 -0.000218123 0.000100692 0.000203360 55 7 -0.002052214 -0.000548182 0.001656820 56 7 0.001117044 0.000847235 -0.000264773 57 7 0.001236526 0.000265086 -0.003075927 58 7 0.000085644 -0.000230902 -0.000277962 59 6 -0.000052261 0.000315025 -0.000242948 60 1 0.000018000 0.000037190 0.000202937 61 1 -0.000008758 -0.000077496 0.000011402 62 1 0.000136667 -0.000254669 0.000047948 63 6 -0.001029004 0.001426030 0.000398776 64 6 -0.000278930 -0.002218591 0.000582345 65 6 -0.000482911 0.000020879 0.000844931 66 6 0.000835586 0.000135455 -0.000326563 67 1 -0.000026632 0.000060014 0.000060145 68 6 -0.000509227 0.000803875 -0.000026778 69 1 -0.000003580 0.000037711 0.000046767 70 6 -0.000207215 -0.001145066 0.000200478 71 1 0.000010428 0.000032659 -0.000004633 72 6 0.001344208 0.000385026 -0.000636687 73 6 0.000092901 -0.000260390 0.000399156 74 1 0.000026702 -0.000042866 -0.000194370 75 1 0.000009407 0.000014888 0.000040466 76 1 0.000199498 0.000087155 -0.000290867 77 1 -0.000046467 0.000173418 -0.000223146 78 1 0.000257357 0.000096082 0.000253031 79 1 0.000127138 0.000259938 -0.000133492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075927 RMS 0.000480819 Leave Link 716 at Sun Oct 29 07:32:56 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638548 RMS 0.000309938 Search for a local minimum. Step number 33 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30994D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 DE= -1.28D-04 DEPred=-1.57D-05 R= 8.19D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 3.3941D+00 5.4579D-01 Trust test= 8.19D+00 RLast= 1.82D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00019 0.00219 0.00271 0.00306 0.00328 Eigenvalues --- 0.00386 0.00848 0.00922 0.00997 0.01129 Eigenvalues --- 0.01291 0.01465 0.01491 0.01512 0.01528 Eigenvalues --- 0.01540 0.01565 0.01638 0.01651 0.01670 Eigenvalues --- 0.01700 0.01739 0.01797 0.01821 0.01873 Eigenvalues --- 0.01918 0.01932 0.01984 0.02017 0.02023 Eigenvalues --- 0.02045 0.02085 0.02091 0.02093 0.02105 Eigenvalues --- 0.02107 0.02123 0.02125 0.02144 0.02147 Eigenvalues --- 0.02154 0.02164 0.02210 0.02268 0.02292 Eigenvalues --- 0.02333 0.02562 0.02952 0.03156 0.03983 Eigenvalues --- 0.04401 0.04471 0.05124 0.05208 0.05246 Eigenvalues --- 0.05288 0.05627 0.05778 0.05795 0.05805 Eigenvalues --- 0.05968 0.06132 0.06243 0.06494 0.07065 Eigenvalues --- 0.07109 0.07138 0.07198 0.07344 0.07357 Eigenvalues --- 0.07384 0.07402 0.07414 0.07927 0.08367 Eigenvalues --- 0.08638 0.08785 0.08910 0.09095 0.09783 Eigenvalues --- 0.11294 0.12819 0.13676 0.13948 0.14581 Eigenvalues --- 0.14854 0.15356 0.15750 0.15944 0.15963 Eigenvalues --- 0.15976 0.15978 0.15986 0.15991 0.15992 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16008 0.16012 0.16018 0.16022 0.16040 Eigenvalues --- 0.16043 0.16090 0.16099 0.16149 0.16177 Eigenvalues --- 0.16220 0.16263 0.16617 0.18228 0.18510 Eigenvalues --- 0.19580 0.19762 0.20723 0.22040 0.22059 Eigenvalues --- 0.22107 0.22167 0.22705 0.23393 0.23403 Eigenvalues --- 0.23463 0.23823 0.23892 0.24285 0.24696 Eigenvalues --- 0.24811 0.24864 0.24933 0.25025 0.25236 Eigenvalues --- 0.25450 0.25673 0.25826 0.27389 0.28046 Eigenvalues --- 0.28804 0.28850 0.29461 0.31653 0.32090 Eigenvalues --- 0.32560 0.32725 0.32808 0.32945 0.33006 Eigenvalues --- 0.33130 0.33260 0.33352 0.33392 0.33449 Eigenvalues --- 0.33571 0.33628 0.33711 0.33818 0.33836 Eigenvalues --- 0.33931 0.33949 0.33977 0.33986 0.33999 Eigenvalues --- 0.34015 0.34034 0.34059 0.34062 0.34161 Eigenvalues --- 0.34213 0.34406 0.34616 0.34776 0.34818 Eigenvalues --- 0.34819 0.34823 0.34889 0.34947 0.34959 Eigenvalues --- 0.34976 0.34995 0.35049 0.35079 0.35321 Eigenvalues --- 0.35593 0.37215 0.37298 0.38121 0.38333 Eigenvalues --- 0.39180 0.39829 0.40338 0.40436 0.40722 Eigenvalues --- 0.40980 0.41284 0.41318 0.41570 0.42219 Eigenvalues --- 0.42510 0.42587 0.42879 0.43357 0.45051 Eigenvalues --- 0.45226 0.45276 0.45326 0.45445 0.45994 Eigenvalues --- 0.46272 0.46349 0.46714 0.49853 0.49988 Eigenvalues --- 0.50294 0.54423 0.55630 0.64639 0.73376 Eigenvalues --- 2.78084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.60120975D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.28D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1315758048D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 4.25D-07 Info= 0 Equed=N FErr= 2.70D-10 BErr= 4.50D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.06D-07 Info= 0 Equed=N FErr= 7.14D-11 BErr= 4.71D-17 Point number 3 has DIIS coefficient -1.15D+01 and has been removed InvSVX: RCond= 2.34D-06 Info= 0 Equed=N FErr= 3.13D-11 BErr= 4.10D-17 Old DIIS coefficients: 0.97020 1.65466 0.00000 -8.01465 5.62981 Old DIIS coefficients: 1.42853 -0.59979 0.88538 -0.95415 0.00000 RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32287 0.55066 0.00000 -2.00000 1.87355 RFO-DIIS coefs: 0.47540 -0.19960 0.29465 -0.31753 0.00000 Iteration 1 RMS(Cart)= 0.07492594 RMS(Int)= 0.00505952 Iteration 2 RMS(Cart)= 0.00668896 RMS(Int)= 0.00011946 Iteration 3 RMS(Cart)= 0.00013699 RMS(Int)= 0.00003229 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003229 ITry= 1 IFail=0 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 2.02D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75056 -0.00006 -0.00058 -0.00108 -0.00166 4.74890 R2 4.73557 0.00026 -0.00159 0.00121 -0.00038 4.73518 R3 3.63741 -0.00065 -0.00938 0.00007 -0.00936 3.62805 R4 3.61278 0.00050 0.00850 -0.00167 0.00687 3.61965 R5 4.72985 0.00005 0.00199 -0.00008 0.00191 4.73176 R6 4.74726 0.00007 0.00127 -0.00077 0.00050 4.74776 R7 3.66640 -0.00046 -0.00899 0.00190 -0.00702 3.65937 R8 3.61215 0.00102 0.00843 0.00240 0.01078 3.62294 R9 2.62376 -0.00009 -0.00023 -0.00034 -0.00057 2.62319 R10 2.71004 0.00084 0.00078 -0.00068 0.00009 2.71014 R11 2.68181 0.00055 0.00087 0.00176 0.00263 2.68445 R12 2.04593 -0.00003 0.00021 -0.00021 -0.00001 2.04592 R13 2.65333 -0.00004 0.00024 -0.00009 0.00015 2.65348 R14 2.05062 -0.00004 -0.00000 -0.00013 -0.00013 2.05049 R15 2.59061 -0.00030 -0.00036 0.00016 -0.00019 2.59042 R16 2.05117 0.00005 0.00016 -0.00007 0.00009 2.05126 R17 2.68049 -0.00033 -0.00033 -0.00042 -0.00074 2.67974 R18 2.67944 -0.00016 -0.00024 -0.00007 -0.00031 2.67913 R19 2.73426 0.00022 -0.00038 0.00028 -0.00010 2.73416 R20 2.05136 0.00005 0.00014 -0.00006 0.00009 2.05145 R21 2.59044 -0.00036 -0.00059 -0.00021 -0.00080 2.58964 R22 2.05041 -0.00002 0.00009 -0.00013 -0.00004 2.05037 R23 2.65398 -0.00010 -0.00003 0.00026 0.00024 2.65423 R24 2.04823 -0.00001 -0.00045 -0.00019 -0.00064 2.04759 R25 2.62615 -0.00027 -0.00020 -0.00083 -0.00102 2.62513 R26 2.70974 0.00071 0.00211 0.00010 0.00221 2.71194 R27 2.69407 -0.00015 0.00000 0.00148 0.00149 2.69555 R28 2.91179 -0.00003 0.00043 -0.00045 -0.00002 2.91177 R29 2.58114 0.00105 0.00651 -0.00129 0.00519 2.58633 R30 2.53454 -0.00034 -0.00338 0.00094 -0.00241 2.53214 R31 2.92440 0.00017 0.00027 0.00091 0.00118 2.92558 R32 2.91964 0.00005 -0.00016 -0.00074 -0.00090 2.91874 R33 2.91312 -0.00002 -0.00011 0.00005 -0.00006 2.91306 R34 2.05699 0.00020 0.00098 -0.00043 0.00055 2.05754 R35 2.05728 -0.00002 0.00000 -0.00036 -0.00036 2.05693 R36 2.06659 -0.00002 0.00009 -0.00013 -0.00004 2.06655 R37 2.06777 0.00007 0.00023 -0.00002 0.00020 2.06797 R38 2.06135 0.00011 0.00066 -0.00028 0.00038 2.06173 R39 2.06177 -0.00008 0.00008 -0.00030 -0.00022 2.06154 R40 2.05703 0.00031 0.00088 0.00012 0.00100 2.05803 R41 2.06389 -0.00012 -0.00014 -0.00026 -0.00040 2.06349 R42 2.06647 -0.00015 -0.00044 -0.00023 -0.00067 2.06580 R43 2.66739 0.00025 0.00124 -0.00053 0.00071 2.66809 R44 2.65747 0.00032 -0.00028 0.00024 -0.00005 2.65743 R45 2.69653 0.00017 0.00049 -0.00014 0.00036 2.69689 R46 2.64059 -0.00005 -0.00043 0.00008 -0.00035 2.64023 R47 2.85156 -0.00010 -0.00081 0.00023 -0.00058 2.85098 R48 2.05248 0.00001 -0.00001 -0.00006 -0.00007 2.05242 R49 2.63338 -0.00020 0.00018 -0.00028 -0.00010 2.63327 R50 2.05160 0.00001 0.00008 -0.00008 0.00000 2.05160 R51 2.62711 -0.00014 -0.00061 0.00015 -0.00046 2.62665 R52 2.05325 0.00001 0.00008 -0.00010 -0.00002 2.05323 R53 2.64621 -0.00004 0.00055 -0.00046 0.00009 2.64630 R54 2.84750 -0.00029 -0.00095 0.00054 -0.00041 2.84709 R55 2.06141 -0.00007 0.00085 0.00003 0.00088 2.06229 R56 2.06498 0.00003 -0.00007 -0.00004 -0.00011 2.06487 R57 2.06916 0.00009 -0.00009 -0.00045 -0.00054 2.06862 R58 2.06892 0.00006 0.00020 -0.00018 0.00003 2.06895 R59 2.05519 -0.00043 -0.00076 -0.00020 -0.00095 2.05423 R60 2.06828 0.00003 0.00026 -0.00021 0.00005 2.06833 R61 2.56169 0.00115 0.00672 0.00003 0.00677 2.56846 R62 2.52187 -0.00079 -0.00230 -0.00142 -0.00376 2.51811 R63 2.82534 0.00002 0.00014 -0.00038 -0.00024 2.82509 R64 2.69527 0.00030 0.00263 0.00083 0.00346 2.69873 R65 2.05881 0.00006 0.00120 -0.00007 0.00114 2.05994 R66 2.05774 -0.00007 -0.00023 -0.00020 -0.00043 2.05731 R67 2.06786 0.00028 0.00156 -0.00061 0.00094 2.06881 R68 2.65166 0.00134 0.00308 0.00084 0.00391 2.65557 R69 2.67539 -0.00148 -0.00325 -0.00266 -0.00591 2.66948 R70 2.84796 -0.00062 -0.00235 -0.00132 -0.00367 2.84429 R71 2.65018 -0.00058 -0.00173 -0.00108 -0.00282 2.64735 R72 2.06826 -0.00028 0.00021 -0.00213 -0.00192 2.06634 R73 2.05261 0.00019 0.00215 0.00263 0.00477 2.05739 R74 2.07069 -0.00006 -0.00197 -0.00022 -0.00218 2.06851 R75 2.05329 -0.00006 -0.00014 -0.00078 -0.00092 2.05237 R76 2.62388 0.00049 0.00145 0.00169 0.00314 2.62702 R77 2.05168 0.00000 0.00006 -0.00010 -0.00004 2.05163 R78 2.63617 -0.00063 -0.00222 -0.00120 -0.00341 2.63276 R79 2.05249 0.00000 0.00005 -0.00011 -0.00006 2.05242 R80 2.63673 0.00053 0.00194 0.00120 0.00316 2.63989 R81 2.85458 -0.00025 -0.00206 -0.00020 -0.00226 2.85232 R82 2.07193 -0.00013 0.00002 -0.00032 -0.00030 2.07163 R83 2.06421 -0.00000 -0.00002 -0.00004 -0.00006 2.06415 R84 2.06565 0.00034 0.00044 -0.00014 0.00030 2.06595 A1 1.97758 0.00006 0.00183 -0.00131 0.00049 1.97807 A2 1.93836 0.00005 0.00910 0.00407 0.01320 1.95156 A3 2.07226 -0.00032 -0.00037 -0.00366 -0.00404 2.06822 A4 2.15599 0.00020 -0.01092 -0.00044 -0.01136 2.14463 A5 1.99082 -0.00025 -0.00237 0.00127 -0.00107 1.98976 A6 1.21962 0.00029 0.00182 0.00035 0.00218 1.22179 A7 1.98126 0.00000 0.00111 0.00187 0.00297 1.98423 A8 2.16108 0.00064 0.00914 0.00093 0.01000 2.17108 A9 2.00449 0.00032 -0.01395 -0.00321 -0.01716 1.98733 A10 1.93821 -0.00035 -0.00530 -0.00072 -0.00597 1.93224 A11 2.04021 -0.00069 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0.00015 0.01445 0.00108 0.01553 0.89940 D100 3.08921 0.00018 0.02169 0.00266 0.02435 3.11356 D101 1.02750 0.00023 0.02230 0.00239 0.02468 1.05218 D102 -1.12224 0.00020 0.02179 0.00248 0.02426 -1.09798 D103 0.99199 0.00015 0.02293 0.00129 0.02421 1.01620 D104 -1.06973 0.00020 0.02353 0.00101 0.02455 -1.04518 D105 3.06372 0.00017 0.02302 0.00110 0.02413 3.08785 D106 -1.03857 -0.00024 0.02019 0.00126 0.02145 -1.01712 D107 -3.10028 -0.00019 0.02080 0.00098 0.02178 -3.07850 D108 1.03317 -0.00021 0.02029 0.00107 0.02136 1.05453 D109 1.17486 -0.00003 0.01537 0.00852 0.02389 1.19876 D110 -0.96396 0.00012 0.01872 0.00939 0.02811 -0.93585 D111 -3.02390 0.00002 0.01673 0.00888 0.02562 -2.99828 D112 -3.01725 0.00006 0.01433 0.00946 0.02379 -2.99346 D113 1.12711 0.00020 0.01768 0.01032 0.02800 1.15512 D114 -0.93282 0.00010 0.01569 0.00982 0.02551 -0.90731 D115 -0.98786 -0.00009 0.01460 0.00983 0.02443 -0.96343 D116 -3.12669 0.00005 0.01796 0.01069 0.02865 -3.09804 D117 1.09656 -0.00005 0.01596 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-0.06825 0.00374 -0.06451 -2.94254 D136 1.32230 -0.00005 -0.07003 0.00366 -0.06638 1.25592 D137 2.44088 0.00000 -0.07296 0.00313 -0.06983 2.37105 D138 0.32316 0.00001 -0.06898 0.00271 -0.06628 0.25688 D139 -1.75970 -0.00000 -0.07077 0.00262 -0.06815 -1.82785 D140 -3.13925 0.00001 -0.00014 0.00057 0.00043 -3.13882 D141 -0.01383 -0.00003 -0.00156 0.00001 -0.00155 -0.01538 D142 -0.01718 -0.00001 -0.00040 -0.00025 -0.00065 -0.01784 D143 3.10824 -0.00005 -0.00182 -0.00081 -0.00264 3.10561 D144 -3.11637 0.00004 0.00059 0.00055 0.00114 -3.11523 D145 0.02475 0.00003 0.00043 0.00061 0.00104 0.02580 D146 0.00904 -0.00001 -0.00083 -0.00001 -0.00085 0.00820 D147 -3.13302 -0.00002 -0.00099 0.00005 -0.00094 -3.13396 D148 0.01533 0.00002 0.00100 -0.00004 0.00097 0.01629 D149 -3.13381 0.00004 0.00170 -0.00011 0.00160 -3.13221 D150 -3.12673 0.00001 0.00085 0.00003 0.00087 -3.12585 D151 0.00732 0.00003 0.00155 -0.00005 0.00151 0.00883 D152 2.08929 0.00001 0.01543 -0.00593 0.00950 2.09879 D153 -0.01889 0.00002 0.01495 -0.00532 0.00963 -0.00926 D154 -2.11757 0.00005 0.01592 -0.00576 0.01015 -2.10742 D155 -1.04442 -0.00001 0.01470 -0.00585 0.00885 -1.03558 D156 3.13058 0.00001 0.01422 -0.00524 0.00898 3.13956 D157 1.03190 0.00003 0.01519 -0.00569 0.00950 1.04140 D158 0.08354 0.00004 -0.00660 0.00177 -0.00480 0.07874 D159 2.45989 0.00033 -0.00648 -0.00197 -0.00842 2.45147 D160 -3.11311 -0.00010 -0.01302 0.00526 -0.00768 -3.12080 D161 -0.73677 0.00018 -0.01289 0.00152 -0.01131 -0.74807 D162 -0.08476 -0.00001 0.00703 -0.00178 0.00526 -0.07950 D163 -3.10831 0.00002 0.02435 -0.01260 0.01192 -3.09639 D164 3.11202 0.00015 0.01330 -0.00512 0.00818 3.12020 D165 0.08847 0.00018 0.03062 -0.01594 0.01484 0.10331 D166 2.42259 0.00010 -0.01123 0.00152 -0.00972 2.41287 D167 0.26908 0.00000 -0.01235 0.00227 -0.01010 0.25898 D168 -1.80776 0.00010 -0.01221 0.00313 -0.00910 -1.81686 D169 -0.78145 -0.00006 -0.01835 0.00547 -0.01287 -0.79432 D170 -2.93496 -0.00016 -0.01948 0.00622 -0.01324 -2.94820 D171 1.27138 -0.00007 -0.01933 0.00708 -0.01224 1.25914 D172 1.40434 0.00103 0.05863 0.00076 0.05939 1.46373 D173 -1.67595 0.00098 0.06041 -0.00432 0.05610 -1.61985 D174 -1.93954 0.00070 0.02759 0.01818 0.04577 -1.89377 D175 1.26336 0.00066 0.02937 0.01310 0.04247 1.30583 D176 -0.03887 0.00049 0.04830 -0.00975 0.03849 -0.00039 D177 3.13886 0.00024 0.02089 -0.00469 0.01621 -3.12812 D178 3.03968 0.00048 0.04633 -0.00453 0.04175 3.08143 D179 -0.06577 0.00024 0.01892 0.00053 0.01947 -0.04630 D180 -3.13580 -0.00014 -0.01799 0.00155 -0.01648 3.13090 D181 0.04493 -0.00006 -0.02770 0.00081 -0.02691 0.01802 D182 0.06766 -0.00024 -0.01640 -0.00344 -0.01986 0.04780 D183 -3.03480 -0.00016 -0.02611 -0.00418 -0.03029 -3.06508 D184 2.38317 -0.00005 -0.35839 0.11781 -0.24060 2.14257 D185 0.26979 0.00014 -0.34842 0.11678 -0.23165 0.03814 D186 -1.82630 0.00014 -0.35804 0.12307 -0.23497 -2.06127 D187 -0.79484 0.00019 -0.33075 0.11251 -0.21824 -1.01308 D188 -2.90822 0.00038 -0.32077 0.11149 -0.20929 -3.11750 D189 1.27888 0.00038 -0.33040 0.11778 -0.21260 1.06627 D190 -3.12727 0.00003 -0.00664 0.00436 -0.00227 -3.12954 D191 0.01960 -0.00009 -0.00836 0.00282 -0.00552 0.01408 D192 0.04908 -0.00020 -0.03309 0.00961 -0.02352 0.02556 D193 -3.08723 -0.00031 -0.03480 0.00807 -0.02677 -3.11400 D194 -3.14027 0.00005 -0.00133 0.00087 -0.00046 -3.14073 D195 0.02371 -0.00007 -0.00455 -0.00329 -0.00784 0.01587 D196 0.00668 -0.00007 -0.00307 -0.00068 -0.00376 0.00292 D197 -3.11252 -0.00019 -0.00629 -0.00485 -0.01115 -3.12366 D198 3.10111 0.00008 0.00812 0.00332 0.01144 3.11255 D199 -0.02182 0.00006 0.00722 0.00024 0.00746 -0.01437 D200 -0.01812 -0.00004 0.00491 -0.00085 0.00406 -0.01406 D201 -3.14105 -0.00006 0.00400 -0.00393 0.00007 -3.14098 D202 -0.02299 0.00008 0.00305 0.00306 0.00611 -0.01688 D203 3.08032 -0.00002 0.01255 0.00372 0.01626 3.09658 D204 3.13707 0.00006 0.00215 0.00002 0.00216 3.13923 D205 -0.04280 -0.00004 0.01164 0.00067 0.01231 -0.03049 D206 -1.31090 0.00005 0.01584 0.01411 0.02995 -1.28096 D207 2.88671 -0.00003 0.01764 0.01244 0.03008 2.91679 D208 0.79681 -0.00010 0.01381 0.01242 0.02623 0.82305 D209 1.87029 0.00014 0.00601 0.01341 0.01942 1.88971 D210 -0.21528 0.00006 0.00781 0.01174 0.01955 -0.19572 D211 -2.30517 -0.00001 0.00397 0.01172 0.01570 -2.28947 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.631229 0.001800 NO RMS Displacement 0.077511 0.001200 NO Predicted change in Energy=-8.341220D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:32:56 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.99D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.174625 -0.114786 -1.113130 2 13 0 2.433406 -0.044430 0.951436 3 6 0 -1.213416 2.416868 0.123265 4 6 0 -2.348204 3.199077 0.288546 5 1 0 -3.291405 2.699381 0.469686 6 6 0 -2.323848 4.599408 0.187803 7 1 0 -3.235597 5.166686 0.343644 8 6 0 -1.148990 5.223894 -0.142036 9 1 0 -1.099594 6.303474 -0.243679 10 6 0 0.025394 4.469800 -0.393144 11 6 0 1.194564 5.162478 -0.797130 12 1 0 1.147024 6.243199 -0.888054 13 6 0 2.353118 4.482479 -1.067854 14 1 0 3.253447 5.006961 -1.370467 15 6 0 2.376517 3.085716 -0.921962 16 1 0 3.308654 2.556142 -1.079226 17 6 0 1.260759 2.353117 -0.537067 18 6 0 0.026252 3.029331 -0.257359 19 6 0 -2.195996 0.450993 1.177989 20 6 0 -2.166101 0.816032 2.674671 21 6 0 -2.087647 -0.477008 3.522410 22 1 0 -1.252177 -1.106065 3.219477 23 1 0 -3.007526 -1.056816 3.473099 24 1 0 -1.926239 -0.186961 4.564389 25 6 0 -3.441957 1.571603 3.106968 26 1 0 -3.369625 1.774033 4.179969 27 1 0 -4.338136 0.971057 2.944077 28 1 0 -3.549519 2.528711 2.594635 29 6 0 -0.924964 1.667429 3.007846 30 1 0 -0.965459 2.663761 2.569967 31 1 0 -0.008205 1.177550 2.673287 32 1 0 -0.863211 1.779337 4.093523 33 6 0 -3.893319 -1.405859 1.156545 34 6 0 -5.244767 -0.997550 1.174295 35 6 0 -6.198322 -1.879881 1.688353 36 1 0 -7.238317 -1.568413 1.719918 37 6 0 -5.836616 -3.149896 2.133304 38 1 0 -6.590650 -3.824147 2.527609 39 6 0 -4.510098 -3.556522 2.049595 40 1 0 -4.224916 -4.554209 2.371822 41 6 0 -3.518126 -2.701802 1.553154 42 6 0 -5.685232 0.322365 0.591279 43 1 0 -5.060466 1.158566 0.909725 44 1 0 -6.716228 0.543097 0.878120 45 1 0 -5.639724 0.298970 -0.502193 46 6 0 -2.097110 -3.195771 1.471973 47 1 0 -1.727149 -3.485432 2.460861 48 1 0 -1.415777 -2.449890 1.070560 49 1 0 -2.035126 -4.078022 0.827189 50 6 0 2.165579 0.283614 -1.343138 51 53 0 -3.543284 1.206827 -2.754877 52 53 0 -0.960701 -2.042150 -2.157373 53 53 0 1.442715 -1.846581 2.379897 54 53 0 4.023282 1.460822 2.183787 55 7 0 -1.385850 1.010676 0.227434 56 7 0 -2.932834 -0.508155 0.601301 57 7 0 1.454872 0.947272 -0.393505 58 7 0 2.956221 -0.638291 -0.794863 59 6 0 2.018022 0.506277 -2.814056 60 1 0 2.984918 0.519106 -3.317257 61 1 0 1.475805 1.428506 -3.015862 62 1 0 1.447034 -0.337732 -3.214222 63 6 0 3.867670 -1.467819 -1.516415 64 6 0 3.604191 -2.838040 -1.683282 65 6 0 2.370298 -3.490351 -1.119878 66 6 0 4.537714 -3.611789 -2.385008 67 1 0 4.334915 -4.669195 -2.527515 68 6 0 5.704775 -3.051797 -2.891878 69 1 0 6.415944 -3.667630 -3.433804 70 6 0 5.967071 -1.699114 -2.685850 71 1 0 6.889802 -1.261852 -3.055950 72 6 0 5.065885 -0.889118 -1.990657 73 6 0 5.404887 0.558933 -1.732855 74 1 0 4.804019 1.246637 -2.339329 75 1 0 6.452645 0.751566 -1.974134 76 1 0 5.245246 0.828535 -0.685460 77 1 0 1.792063 -3.974690 -1.911530 78 1 0 1.714318 -2.780321 -0.619015 79 1 0 2.643626 -4.259804 -0.390906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0548135 0.0343479 0.0331576 Leave Link 202 at Sun Oct 29 07:32:56 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5522.9072657112 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2606708618 Hartrees. Nuclear repulsion after empirical dispersion term = 5522.6465948494 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:32:56 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29063 LenP2D= 85090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.11D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 782 785 786 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:32:59 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:33:00 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 -0.007255 0.000279 -0.001877 Ang= -0.86 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97771591821 Leave Link 401 at Sun Oct 29 07:33:08 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25885887418 DIIS: error= 4.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25885887418 IErMin= 1 ErrMin= 4.22D-03 ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.542 Goal= None Shift= 0.000 GapD= 0.542 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.57D-04 MaxDP=2.62D-02 OVMax= 3.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.57D-04 CP: 1.00D+00 E= -2029.28206877076 Delta-E= -0.023209896576 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28206877076 IErMin= 2 ErrMin= 5.10D-04 ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.813D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.809D-01 0.108D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=3.75D-03 DE=-2.32D-02 OVMax= 4.55D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.05D-05 CP: 1.00D+00 1.08D+00 E= -2029.28227149160 Delta-E= -0.000202720836 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28227149160 IErMin= 3 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.522D-01 0.659D+00 0.393D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.520D-01 0.657D+00 0.395D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.14D-03 DE=-2.03D-04 OVMax= 3.49D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 1.08D+00 6.31D-01 E= -2029.28235726617 Delta-E= -0.000085774571 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28235726617 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.103D-01 0.113D+00 0.277D+00 0.620D+00 Coeff-En: 0.000D+00 0.000D+00 0.176D+00 0.824D+00 Coeff: -0.103D-01 0.112D+00 0.277D+00 0.621D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=5.16D-04 DE=-8.58D-05 OVMax= 1.57D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28241809007 Delta-E= -0.000060823904 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28241809007 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=5.16D-04 DE=-6.08D-05 OVMax= 2.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 E= -2029.28243090484 Delta-E= -0.000012814772 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28243090484 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.369D+00 0.631D+00 Coeff-En: 0.201D+00 0.799D+00 Coeff: 0.369D+00 0.631D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=9.95D-04 DE=-1.28D-05 OVMax= 3.22D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.00D+00 E= -2029.28242446679 Delta-E= 0.000006438056 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28243090484 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.41D-05 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.173D-01 0.540D+00 0.443D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: 0.774D-02 0.553D+00 0.440D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=5.12D-04 DE= 6.44D-06 OVMax= 1.70D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.01D+00 4.59D-01 E= -2029.28244524077 Delta-E= -0.000020773979 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28244524077 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.350D+00 0.292D+00 0.362D+00 Coeff: -0.341D-02 0.350D+00 0.292D+00 0.362D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.34D-04 DE=-2.08D-05 OVMax= 2.17D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.01D+00 4.56D-01 3.93D-01 E= -2029.28244606120 Delta-E= -0.000000820433 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28244606120 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 8.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.196D+00 0.164D+00 0.213D+00 0.429D+00 Coeff: -0.238D-02 0.196D+00 0.164D+00 0.213D+00 0.429D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.19D-05 DE=-8.20D-07 OVMax= 2.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.01D+00 4.59D-01 4.00D-01 6.87D-01 E= -2029.28244607214 Delta-E= -0.000000010937 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28244607214 IErMin= 6 ErrMin= 6.33D-07 ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.834D-01 0.699D-01 0.914D-01 0.228D+00 0.529D+00 Coeff: -0.106D-02 0.834D-01 0.699D-01 0.914D-01 0.228D+00 0.529D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.28D-06 DE=-1.09D-08 OVMax= 6.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.01D+00 4.58D-01 3.98D-01 7.06D-01 CP: 8.67D-01 E= -2029.28244607252 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28244607252 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.170D-01 0.143D-01 0.187D-01 0.643D-01 0.317D+00 Coeff-Com: 0.569D+00 Coeff: -0.236D-03 0.170D-01 0.143D-01 0.187D-01 0.643D-01 0.317D+00 Coeff: 0.569D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.14D-06 DE=-3.80D-10 OVMax= 2.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.01D+00 4.58D-01 3.98D-01 7.08D-01 CP: 9.19D-01 7.29D-01 E= -2029.28244607255 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28244607255 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 6.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-04-0.257D-02-0.210D-02-0.290D-02 0.437D-02 0.114D+00 Coeff-Com: 0.360D+00 0.529D+00 Coeff: 0.208D-04-0.257D-02-0.210D-02-0.290D-02 0.437D-02 0.114D+00 Coeff: 0.360D+00 0.529D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=4.60D-07 DE=-3.37D-11 OVMax= 9.22D-07 SCF Done: E(RB3LYP) = -2029.28244607 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0225 KE= 1.984607947841D+03 PE=-1.576130865684D+04 EE= 6.224771668077D+03 Leave Link 502 at Sun Oct 29 07:36:50 2023, MaxMem= 1073741824 cpu: 1774.6 elap: 222.3 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29063 LenP2D= 85090. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:36:53 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:36:53 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:38:20 2023, MaxMem= 1073741824 cpu: 700.0 elap: 87.6 (Enter /opt/g16/l716.exe) Dipole =-3.59881941D-01 7.87864665D-01 1.04607694D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000128640 0.000110870 -0.000037834 2 13 0.000006789 0.000395289 0.000157202 3 6 0.000470691 0.000053849 -0.000146893 4 6 -0.000021498 -0.000072330 -0.000064675 5 1 0.000044049 -0.000021417 0.000057621 6 6 -0.000086109 0.000068310 0.000039275 7 1 0.000008595 0.000010794 -0.000023723 8 6 0.000100498 -0.000017625 -0.000022044 9 1 -0.000008718 0.000018926 -0.000012408 10 6 -0.000063513 -0.000101866 -0.000014924 11 6 0.000008396 0.000031750 0.000023750 12 1 -0.000018361 0.000012505 -0.000018955 13 6 0.000001788 -0.000035836 -0.000002692 14 1 -0.000017688 0.000000691 0.000014243 15 6 -0.000039944 0.000071551 -0.000067143 16 1 -0.000114531 -0.000060052 -0.000050368 17 6 -0.000020257 -0.000240426 0.000490870 18 6 -0.000063998 0.000048811 0.000005718 19 6 0.000229943 -0.000198141 0.000142099 20 6 -0.000136953 -0.000352284 -0.000146007 21 6 0.000146316 0.000238247 0.000093682 22 1 0.000013925 -0.000024448 -0.000003980 23 1 0.000048834 -0.000062543 0.000037555 24 1 -0.000013569 0.000001794 -0.000022367 25 6 0.000051974 0.000077800 0.000015325 26 1 -0.000009883 -0.000002800 -0.000015263 27 1 0.000028964 -0.000115086 0.000049380 28 1 0.000037184 0.000005450 -0.000012903 29 6 -0.000012486 0.000032690 -0.000026423 30 1 0.000037189 -0.000025353 -0.000043068 31 1 0.000011046 -0.000031173 -0.000006884 32 1 -0.000043347 0.000011511 -0.000022421 33 6 -0.000218730 -0.000272677 0.000093400 34 6 0.000082974 0.000114964 -0.000076773 35 6 -0.000007352 0.000023552 0.000063944 36 1 0.000003589 0.000008231 -0.000020141 37 6 -0.000044280 -0.000060973 0.000013333 38 1 0.000009383 -0.000005275 -0.000016121 39 6 0.000084373 -0.000012219 -0.000046895 40 1 -0.000000703 -0.000016171 -0.000005017 41 6 -0.000143595 0.000051462 -0.000010172 42 6 -0.000089635 0.000004625 -0.000136566 43 1 -0.000021706 0.000038163 0.000026740 44 1 -0.000014007 -0.000000885 -0.000011741 45 1 -0.000066182 -0.000022831 0.000099160 46 6 0.000164021 0.000024880 -0.000071646 47 1 0.000020440 -0.000030995 -0.000016622 48 1 0.000040423 -0.000065077 -0.000036814 49 1 -0.000026835 0.000028564 0.000048041 50 6 -0.000017467 0.000263058 0.000297596 51 53 0.000020795 0.000045698 0.000058551 52 53 -0.000401521 -0.000091583 -0.000016228 53 53 -0.000361210 -0.000079595 0.000022492 54 53 -0.000078007 0.000017229 0.000029601 55 7 -0.000537709 -0.000134906 0.000498289 56 7 0.000292426 0.000624241 -0.000287345 57 7 -0.000016898 0.000026088 -0.000944247 58 7 -0.000257911 0.000547949 -0.000239886 59 6 0.000012007 -0.000010612 0.000035664 60 1 -0.000152354 -0.000027189 -0.000021668 61 1 -0.000014843 -0.000026667 0.000044049 62 1 0.000068705 -0.000206069 0.000018103 63 6 0.000337197 -0.000419262 -0.000126846 64 6 0.000209656 0.001677976 -0.000463415 65 6 0.000819562 0.000218101 -0.000385908 66 6 0.000043918 0.000068561 0.000135064 67 1 -0.000037971 -0.000377239 -0.000012127 68 6 0.000745796 -0.000483359 0.000026139 69 1 0.000031709 -0.000091359 -0.000045672 70 6 0.000250005 0.000579171 -0.000240217 71 1 -0.000005491 0.000059450 -0.000037392 72 6 -0.000538940 0.000238025 0.000074809 73 6 -0.000135296 -0.000086137 -0.000024040 74 1 0.000166794 0.000010546 0.000127876 75 1 0.000014953 0.000038350 0.000041107 76 1 0.000030603 0.000037826 -0.000123997 77 1 0.000293783 -0.000811023 0.000383224 78 1 -0.001036329 -0.000826123 0.000980115 79 1 0.000035177 -0.000417942 -0.000065548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677976 RMS 0.000246937 Leave Link 716 at Sun Oct 29 07:38:20 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659645 RMS 0.000314258 Search for a local minimum. Step number 34 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31426D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 DE= 3.36D-05 DEPred=-8.34D-05 R=-4.03D-01 Trust test=-4.03D-01 RLast= 6.20D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00013 0.00218 0.00271 0.00304 0.00323 Eigenvalues --- 0.00384 0.00840 0.00927 0.00982 0.01133 Eigenvalues --- 0.01291 0.01466 0.01487 0.01505 0.01528 Eigenvalues --- 0.01538 0.01565 0.01633 0.01652 0.01666 Eigenvalues --- 0.01700 0.01736 0.01800 0.01823 0.01875 Eigenvalues --- 0.01919 0.01956 0.01990 0.02017 0.02024 Eigenvalues --- 0.02046 0.02086 0.02093 0.02096 0.02105 Eigenvalues --- 0.02107 0.02124 0.02125 0.02144 0.02149 Eigenvalues --- 0.02154 0.02165 0.02210 0.02276 0.02299 Eigenvalues --- 0.02358 0.02564 0.03070 0.03216 0.04012 Eigenvalues --- 0.04401 0.04499 0.05088 0.05206 0.05246 Eigenvalues --- 0.05285 0.05580 0.05759 0.05791 0.05812 Eigenvalues --- 0.05938 0.06005 0.06231 0.06501 0.07078 Eigenvalues --- 0.07132 0.07145 0.07199 0.07335 0.07348 Eigenvalues --- 0.07369 0.07402 0.07432 0.07934 0.08380 Eigenvalues --- 0.08658 0.08792 0.08911 0.09096 0.09821 Eigenvalues --- 0.11511 0.13096 0.13677 0.14025 0.14608 Eigenvalues --- 0.14792 0.15425 0.15740 0.15943 0.15963 Eigenvalues --- 0.15973 0.15978 0.15989 0.15991 0.15992 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16009 0.16017 0.16018 0.16024 0.16039 Eigenvalues --- 0.16048 0.16077 0.16099 0.16142 0.16196 Eigenvalues --- 0.16237 0.16299 0.16657 0.18238 0.18611 Eigenvalues --- 0.19565 0.19826 0.20616 0.22038 0.22060 Eigenvalues --- 0.22105 0.22154 0.22692 0.23392 0.23450 Eigenvalues --- 0.23467 0.23875 0.24086 0.24673 0.24719 Eigenvalues --- 0.24844 0.24911 0.25030 0.25183 0.25330 Eigenvalues --- 0.25440 0.25768 0.26461 0.27501 0.28023 Eigenvalues --- 0.28791 0.28846 0.29459 0.31647 0.32079 Eigenvalues --- 0.32550 0.32791 0.32928 0.32978 0.33033 Eigenvalues --- 0.33159 0.33303 0.33353 0.33402 0.33490 Eigenvalues --- 0.33570 0.33707 0.33723 0.33833 0.33893 Eigenvalues --- 0.33928 0.33954 0.33970 0.33988 0.34006 Eigenvalues --- 0.34031 0.34037 0.34058 0.34064 0.34162 Eigenvalues --- 0.34213 0.34424 0.34614 0.34808 0.34818 Eigenvalues --- 0.34821 0.34822 0.34905 0.34946 0.34975 Eigenvalues --- 0.34980 0.34999 0.35055 0.35084 0.35369 Eigenvalues --- 0.35591 0.37215 0.37359 0.38191 0.38635 Eigenvalues --- 0.38914 0.39839 0.40337 0.40437 0.40767 Eigenvalues --- 0.41164 0.41294 0.41325 0.41718 0.42100 Eigenvalues --- 0.42526 0.42764 0.42876 0.43796 0.44962 Eigenvalues --- 0.45230 0.45257 0.45311 0.45671 0.45983 Eigenvalues --- 0.46349 0.46407 0.46768 0.49870 0.49987 Eigenvalues --- 0.50338 0.54011 0.56125 0.64706 0.73673 Eigenvalues --- 2.76065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.09491615D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 3.36D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3216760861D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 6.28D-07 Info= 0 Equed=N FErr= 2.99D-10 BErr= 5.08D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.77D-07 Info= 0 Equed=N FErr= 2.10D-10 BErr= 4.97D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.91D-07 Info= 0 Equed=N FErr= 1.90D-10 BErr= 2.27D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.15D-06 Info= 0 Equed=N FErr= 1.63D-10 BErr= 4.67D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.69D-06 Info= 0 Equed=N FErr= 1.16D-10 BErr= 2.89D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.19D-06 Info= 0 Equed=N FErr= 3.83D-11 BErr= 4.16D-17 Point number 4 has DIIS coefficient -1.64D+01 and has been removed InvSVX: RCond= 8.57D-05 Info= 0 Equed=N FErr= 1.97D-12 BErr= 6.72D-17 Old DIIS coefficients: 0.75684 3.01514 -1.21817 0.00000 -1.55381 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 EnCoef did 7 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.51901 0.13728 0.34370 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08016751 RMS(Int)= 0.01708866 Iteration 2 RMS(Cart)= 0.02391859 RMS(Int)= 0.00169384 Iteration 3 RMS(Cart)= 0.00175397 RMS(Int)= 0.00001875 Iteration 4 RMS(Cart)= 0.00000690 RMS(Int)= 0.00001802 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 ITry= 1 IFail=0 DXMaxC= 7.29D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74890 0.00007 0.00101 -0.00054 0.00048 4.74938 R2 4.73518 0.00028 -0.00021 0.00399 0.00378 4.73896 R3 3.62805 -0.00034 0.00446 0.00002 0.00450 3.63255 R4 3.61965 0.00014 -0.00305 -0.00334 -0.00640 3.61325 R5 4.73176 -0.00012 -0.00096 -0.00054 -0.00151 4.73025 R6 4.74776 0.00004 -0.00015 -0.00018 -0.00033 4.74743 R7 3.65937 0.00001 0.00305 0.00229 0.00531 3.66468 R8 3.62294 -0.00021 -0.00560 0.00033 -0.00524 3.61770 R9 2.62319 -0.00008 0.00034 -0.00057 -0.00023 2.62296 R10 2.71014 -0.00033 0.00000 -0.00029 -0.00028 2.70985 R11 2.68445 0.00002 -0.00174 0.00274 0.00100 2.68545 R12 2.04592 0.00005 0.00003 0.00007 0.00010 2.04601 R13 2.65348 0.00025 -0.00004 0.00014 0.00010 2.65358 R14 2.05049 0.00001 0.00009 -0.00015 -0.00006 2.05043 R15 2.59042 0.00020 0.00007 0.00021 0.00028 2.59070 R16 2.05126 0.00002 -0.00003 -0.00001 -0.00004 2.05122 R17 2.67974 0.00011 0.00045 -0.00051 -0.00006 2.67968 R18 2.67913 0.00013 0.00015 0.00016 0.00031 2.67944 R19 2.73416 -0.00039 -0.00003 0.00008 0.00005 2.73421 R20 2.05145 0.00001 -0.00003 0.00001 -0.00002 2.05143 R21 2.58964 0.00027 0.00046 -0.00023 0.00023 2.58987 R22 2.05037 0.00002 0.00004 -0.00012 -0.00008 2.05030 R23 2.65423 0.00014 -0.00020 0.00060 0.00041 2.65463 R24 2.04759 0.00013 0.00036 0.00033 0.00069 2.04828 R25 2.62513 0.00003 0.00069 -0.00143 -0.00074 2.62439 R26 2.71194 -0.00049 -0.00114 0.00012 -0.00103 2.71092 R27 2.69555 -0.00034 -0.00114 0.00183 0.00069 2.69624 R28 2.91177 0.00006 0.00012 -0.00071 -0.00059 2.91118 R29 2.58633 0.00043 -0.00247 -0.00095 -0.00342 2.58291 R30 2.53214 -0.00037 0.00095 0.00125 0.00219 2.53433 R31 2.92558 -0.00019 -0.00080 0.00094 0.00015 2.92573 R32 2.91874 0.00007 0.00070 -0.00128 -0.00058 2.91816 R33 2.91306 0.00003 0.00001 0.00037 0.00038 2.91344 R34 2.05754 0.00000 -0.00018 -0.00022 -0.00040 2.05714 R35 2.05693 0.00008 0.00022 -0.00040 -0.00018 2.05675 R36 2.06655 0.00002 0.00005 -0.00011 -0.00006 2.06650 R37 2.06797 0.00001 -0.00010 0.00010 0.00000 2.06797 R38 2.06173 0.00010 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2.06496 R57 2.06862 0.00011 0.00032 -0.00007 0.00025 2.06888 R58 2.06895 0.00002 0.00003 -0.00016 -0.00013 2.06882 R59 2.05423 -0.00008 0.00048 -0.00009 0.00039 2.05462 R60 2.06833 0.00001 -0.00000 -0.00009 -0.00009 2.06823 R61 2.56846 -0.00009 -0.00359 0.00125 -0.00236 2.56611 R62 2.51811 -0.00061 0.00208 -0.00179 0.00031 2.51842 R63 2.82509 0.00003 0.00023 -0.00060 -0.00037 2.82472 R64 2.69873 -0.00042 -0.00170 -0.00062 -0.00232 2.69642 R65 2.05994 0.00013 -0.00047 -0.00028 -0.00075 2.05919 R66 2.05731 -0.00002 0.00022 -0.00010 0.00012 2.05743 R67 2.06881 0.00020 -0.00036 -0.00010 -0.00046 2.06835 R68 2.65557 0.00086 -0.00179 0.00173 -0.00004 2.65552 R69 2.66948 0.00020 0.00330 -0.00295 0.00035 2.66983 R70 2.84429 0.00068 0.00194 -0.00008 0.00186 2.84615 R71 2.64735 -0.00014 0.00151 -0.00143 0.00009 2.64744 R72 2.06634 0.00077 0.00137 -0.00160 -0.00023 2.06611 R73 2.05739 -0.00160 -0.00286 -0.00084 -0.00370 2.05368 R74 2.06851 0.00034 0.00102 0.00160 0.00262 2.07113 R75 2.05237 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-0.00001 0.08723 0.27405 0.36127 -1.70000 D187 -1.01308 0.00034 0.08418 0.24451 0.32869 -0.68439 D188 -3.11750 0.00029 0.08026 0.23972 0.31998 -2.79753 D189 1.06627 0.00009 0.08010 0.25134 0.33142 1.39769 D190 -3.12954 -0.00008 -0.00007 0.00629 0.00620 -3.12334 D191 0.01408 -0.00012 0.00107 0.00664 0.00769 0.02178 D192 0.02556 -0.00020 0.00665 0.02817 0.03484 0.06040 D193 -3.11400 -0.00024 0.00779 0.02852 0.03634 -3.07767 D194 -3.14073 0.00001 0.00025 0.00106 0.00130 -3.13942 D195 0.01587 -0.00000 0.00399 -0.00179 0.00220 0.01807 D196 0.00292 -0.00003 0.00141 0.00141 0.00282 0.00574 D197 -3.12366 -0.00004 0.00515 -0.00144 0.00372 -3.11995 D198 3.11255 0.00003 -0.00536 0.00096 -0.00441 3.10814 D199 -0.01437 0.00005 -0.00287 -0.00280 -0.00567 -0.02004 D200 -0.01406 0.00002 -0.00162 -0.00189 -0.00352 -0.01757 D201 -3.14098 0.00004 0.00087 -0.00565 -0.00478 3.13743 D202 -0.01688 0.00001 -0.00318 0.00226 -0.00091 -0.01780 D203 3.09658 0.00004 -0.00746 0.00061 -0.00686 3.08973 D204 3.13923 0.00003 -0.00070 -0.00145 -0.00216 3.13707 D205 -0.03049 0.00006 -0.00499 -0.00310 -0.00810 -0.03859 D206 -1.28096 0.00006 -0.01729 0.01951 0.00222 -1.27874 D207 2.91679 0.00009 -0.01687 0.01638 -0.00049 2.91631 D208 0.82305 0.00000 -0.01529 0.01682 0.00153 0.82458 D209 1.88971 0.00003 -0.01285 0.02122 0.00837 1.89808 D210 -0.19572 0.00005 -0.01243 0.01809 0.00566 -0.19006 D211 -2.28947 -0.00003 -0.01085 0.01853 0.00768 -2.28179 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.729087 0.001800 NO RMS Displacement 0.092063 0.001200 NO Predicted change in Energy=-2.627071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:38:21 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.23D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.209550 -0.117368 -1.095009 2 13 0 2.482883 -0.017450 0.938631 3 6 0 -1.207368 2.433154 0.092459 4 6 0 -2.338650 3.221105 0.253413 5 1 0 -3.282424 2.726715 0.446067 6 6 0 -2.310323 4.620112 0.135972 7 1 0 -3.219819 5.192013 0.287817 8 6 0 -1.134554 5.236934 -0.205447 9 1 0 -1.082507 6.314964 -0.321038 10 6 0 0.037153 4.476343 -0.449169 11 6 0 1.207989 5.159476 -0.864987 12 1 0 1.163657 6.239021 -0.970220 13 6 0 2.363599 4.472359 -1.130879 14 1 0 3.264104 4.989896 -1.444578 15 6 0 2.383513 3.077593 -0.964708 16 1 0 3.312599 2.541451 -1.120266 17 6 0 1.267314 2.355775 -0.562522 18 6 0 0.034061 3.037772 -0.294354 19 6 0 -2.168777 0.476587 1.188524 20 6 0 -2.112977 0.867807 2.677506 21 6 0 -2.031145 -0.409420 3.548718 22 1 0 -1.209793 -1.053753 3.240108 23 1 0 -2.958442 -0.978947 3.530292 24 1 0 -1.843746 -0.101569 4.581164 25 6 0 -3.376588 1.641299 3.112966 26 1 0 -3.289527 1.860108 4.181652 27 1 0 -4.280077 1.046724 2.970433 28 1 0 -3.481552 2.590660 2.586005 29 6 0 -0.861179 1.716535 2.976824 30 1 0 -0.903067 2.706430 2.524935 31 1 0 0.046617 1.215553 2.634347 32 1 0 -0.780874 1.844385 4.059536 33 6 0 -3.843386 -1.402463 1.232181 34 6 0 -5.200219 -1.016316 1.278601 35 6 0 -6.126287 -1.908880 1.824731 36 1 0 -7.170183 -1.613975 1.878848 37 6 0 -5.733090 -3.168309 2.272473 38 1 0 -6.466097 -3.850692 2.691632 39 6 0 -4.402176 -3.554124 2.160590 40 1 0 -4.092892 -4.543687 2.485523 41 6 0 -3.437067 -2.688038 1.632785 42 6 0 -5.678730 0.288213 0.690446 43 1 0 -5.031936 1.131085 0.938141 44 1 0 -6.687332 0.520376 1.040989 45 1 0 -5.709387 0.232325 -0.402498 46 6 0 -2.009365 -3.158178 1.524568 47 1 0 -1.608451 -3.419843 2.509112 48 1 0 -1.351807 -2.409144 1.090171 49 1 0 -1.948284 -4.053050 0.897414 50 6 0 2.126312 0.259249 -1.351407 51 53 0 -3.640862 1.183557 -2.699824 52 53 0 -1.029413 -2.052462 -2.168087 53 53 0 1.518198 -1.758590 2.456371 54 53 0 4.154861 1.488953 2.055119 55 7 0 -1.388374 1.028699 0.211623 56 7 0 -2.910017 -0.498742 0.642756 57 7 0 1.459272 0.952178 -0.392831 58 7 0 2.922676 -0.661797 -0.809609 59 6 0 1.928174 0.454527 -2.820070 60 1 0 2.874114 0.431032 -3.360480 61 1 0 1.402927 1.386989 -3.020054 62 1 0 1.319832 -0.380787 -3.180838 63 6 0 3.770121 -1.542809 -1.545576 64 6 0 3.461636 -2.910699 -1.637332 65 6 0 2.278737 -3.515729 -0.928048 66 6 0 4.321560 -3.734698 -2.375067 67 1 0 4.081083 -4.790156 -2.465373 68 6 0 5.464449 -3.226153 -2.980585 69 1 0 6.117755 -3.880040 -3.550034 70 6 0 5.779919 -1.875856 -2.838427 71 1 0 6.688217 -1.480387 -3.283616 72 6 0 4.951223 -1.016191 -2.114530 73 6 0 5.350825 0.426815 -1.919588 74 1 0 4.732702 1.121352 -2.500157 75 1 0 6.385594 0.578782 -2.234725 76 1 0 5.270757 0.724940 -0.870620 77 1 0 1.815139 -4.295796 -1.537932 78 1 0 1.517071 -2.778259 -0.689181 79 1 0 2.592041 -3.974456 0.016734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0546010 0.0342002 0.0329903 Leave Link 202 at Sun Oct 29 07:38:21 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.2358287049 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2604291497 Hartrees. Nuclear repulsion after empirical dispersion term = 5526.9753995552 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:38:21 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29127 LenP2D= 85261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 778 782 784 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:38:24 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:38:24 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999887 0.009422 -0.011461 0.002434 Ang= 1.72 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97817003104 Leave Link 401 at Sun Oct 29 07:38:33 2023, MaxMem= 1073741824 cpu: 67.0 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.24875978522 DIIS: error= 5.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.24875978522 IErMin= 1 ErrMin= 5.17D-03 ErrMax= 5.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 1.84D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.542 Goal= None Shift= 0.000 GapD= 0.542 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.93D-04 MaxDP=3.59D-02 OVMax= 4.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.93D-04 CP: 9.99D-01 E= -2029.28230036619 Delta-E= -0.033540580968 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28230036619 IErMin= 2 ErrMin= 5.03D-04 ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.84D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: -0.800D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.796D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=5.09D-03 DE=-3.35D-02 OVMax= 5.46D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.15D-05 CP: 9.99D-01 1.09D+00 E= -2029.28260231009 Delta-E= -0.000301943902 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28260231009 IErMin= 3 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.470D-01 0.602D+00 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.469D-01 0.601D+00 0.446D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.91D-03 DE=-3.02D-04 OVMax= 2.99D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 9.99D-01 1.09D+00 6.79D-01 E= -2029.28267575498 Delta-E= -0.000073444889 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28267575498 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 9.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.122D-01 0.142D+00 0.309D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.799D+00 Coeff: -0.122D-01 0.142D+00 0.309D+00 0.561D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=6.75D-04 DE=-7.34D-05 OVMax= 1.66D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28272953753 Delta-E= -0.000053782553 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28272953753 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=6.75D-04 DE=-5.38D-05 OVMax= 2.53D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 E= -2029.28272955140 Delta-E= -0.000000013873 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28272955140 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.489D+00 0.511D+00 Coeff-En: 0.500D+00 0.500D+00 Coeff: 0.489D+00 0.511D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.03D-03 DE=-1.39D-08 OVMax= 3.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 9.94D-01 E= -2029.28273759109 Delta-E= -0.000008039689 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28273759109 IErMin= 3 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.275D-01 0.455D+00 0.518D+00 Coeff-En: 0.000D+00 0.443D+00 0.557D+00 Coeff: 0.274D-01 0.455D+00 0.518D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=5.50D-04 DE=-8.04D-06 OVMax= 1.50D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.00D+00 5.36D-01 E= -2029.28275779005 Delta-E= -0.000020198962 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28275779005 IErMin= 4 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-07 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.271D+00 0.331D+00 0.401D+00 Coeff: -0.305D-02 0.271D+00 0.331D+00 0.401D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.50D-04 DE=-2.02D-05 OVMax= 1.77D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.00D+00 5.45D-01 4.26D-01 E= -2029.28275863371 Delta-E= -0.000000843654 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28275863371 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 8.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.153D+00 0.188D+00 0.239D+00 0.422D+00 Coeff: -0.231D-02 0.153D+00 0.188D+00 0.239D+00 0.422D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.45D-05 DE=-8.44D-07 OVMax= 2.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.00D+00 5.46D-01 4.36D-01 6.68D-01 E= -2029.28275864708 Delta-E= -0.000000013368 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28275864708 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.677D-01 0.832D-01 0.106D+00 0.216D+00 0.528D+00 Coeff: -0.106D-02 0.677D-01 0.832D-01 0.106D+00 0.216D+00 0.528D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.20D-06 DE=-1.34D-08 OVMax= 4.52D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.00D+00 5.46D-01 4.35D-01 6.87D-01 CP: 8.88D-01 E= -2029.28275864731 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28275864731 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.101D-01 0.125D-01 0.159D-01 0.465D-01 0.327D+00 Coeff-Com: 0.588D+00 Coeff: -0.177D-03 0.101D-01 0.125D-01 0.159D-01 0.465D-01 0.327D+00 Coeff: 0.588D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.16D-06 DE=-2.37D-10 OVMax= 2.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.00D+00 5.46D-01 4.34D-01 6.89D-01 CP: 9.38D-01 7.60D-01 E= -2029.28275864747 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28275864747 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 6.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.241D-02-0.288D-02-0.371D-02 0.185D-02 0.149D+00 Coeff-Com: 0.397D+00 0.460D+00 Coeff: 0.253D-04-0.241D-02-0.288D-02-0.371D-02 0.185D-02 0.149D+00 Coeff: 0.397D+00 0.460D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=4.57D-07 DE=-1.60D-10 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -2029.28275865 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0225 KE= 1.984613105060D+03 PE=-1.576993462261D+04 EE= 6.229063359350D+03 Leave Link 502 at Sun Oct 29 07:42:16 2023, MaxMem= 1073741824 cpu: 1780.1 elap: 223.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29127 LenP2D= 85261. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:42:18 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:42:18 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:43:46 2023, MaxMem= 1073741824 cpu: 705.1 elap: 88.3 (Enter /opt/g16/l716.exe) Dipole =-3.97461841D-01 7.86353597D-01 3.51839550D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000114738 0.000433689 -0.000056439 2 13 0.000360854 0.000415227 0.000581485 3 6 0.000967917 0.000048087 -0.000437847 4 6 0.000027159 -0.000091446 -0.000105796 5 1 0.000018731 -0.000001200 0.000161398 6 6 -0.000205092 0.000162101 0.000073548 7 1 0.000011606 0.000018648 -0.000041689 8 6 0.000178312 -0.000073470 -0.000027403 9 1 -0.000018660 0.000044139 -0.000000903 10 6 -0.000122998 -0.000121201 0.000018774 11 6 0.000053665 0.000017387 0.000023732 12 1 -0.000023503 0.000038600 -0.000019212 13 6 0.000047108 -0.000060507 -0.000034480 14 1 -0.000020815 0.000010279 0.000036215 15 6 -0.000149075 0.000128516 0.000125991 16 1 -0.000057797 0.000018481 0.000013335 17 6 -0.000008145 -0.000542927 0.000694801 18 6 -0.000134067 0.000179185 -0.000004208 19 6 0.000388783 -0.000391134 0.000251548 20 6 -0.000258757 -0.000647029 -0.000349163 21 6 0.000268028 0.000404647 0.000172783 22 1 -0.000042791 -0.000133495 -0.000053630 23 1 0.000088561 -0.000124168 0.000049178 24 1 -0.000011869 0.000003762 -0.000009207 25 6 0.000132571 0.000198680 0.000031042 26 1 -0.000009653 0.000022766 -0.000022822 27 1 0.000070924 -0.000178248 0.000100537 28 1 0.000089012 0.000017697 -0.000043580 29 6 -0.000044315 0.000036266 0.000082555 30 1 0.000053931 0.000038191 0.000018024 31 1 0.000100418 0.000051432 -0.000050131 32 1 -0.000085227 0.000011049 0.000006521 33 6 -0.000393027 -0.000512837 0.000255177 34 6 0.000146673 0.000219495 -0.000031712 35 6 -0.000004577 0.000052176 0.000059222 36 1 0.000024662 0.000007281 -0.000027478 37 6 -0.000105808 -0.000057688 -0.000016405 38 1 0.000009185 -0.000018989 -0.000008324 39 6 0.000135098 -0.000014635 -0.000109021 40 1 0.000000264 -0.000040180 -0.000010999 41 6 -0.000291985 0.000098169 -0.000050563 42 6 -0.000116962 -0.000022078 -0.000185644 43 1 -0.000038063 0.000032734 -0.000069584 44 1 0.000022573 0.000011523 -0.000001376 45 1 -0.000040365 -0.000069083 0.000151004 46 6 0.000245877 -0.000046808 -0.000072321 47 1 0.000046637 -0.000054339 -0.000035250 48 1 0.000122655 -0.000013260 -0.000078682 49 1 -0.000064779 0.000026366 0.000067498 50 6 0.000328249 0.000359724 0.000454285 51 53 -0.000035853 0.000003221 0.000060384 52 53 0.000029987 -0.000181515 0.000017184 53 53 -0.000218738 -0.000057638 -0.000309504 54 53 -0.000148547 -0.000076276 0.000019706 55 7 -0.001178676 -0.000126124 0.000872406 56 7 0.000388578 0.000911175 -0.000669585 57 7 -0.000130525 0.000270059 -0.001499101 58 7 -0.000187787 -0.000580809 -0.000577124 59 6 -0.000131713 0.000166821 -0.000001020 60 1 -0.000210457 -0.000023343 -0.000008722 61 1 0.000020103 0.000015881 0.000054447 62 1 0.000016216 -0.000191002 0.000002678 63 6 -0.000238040 0.000191020 0.000080850 64 6 -0.000146029 -0.000212031 -0.000454649 65 6 -0.000236186 -0.000040176 0.000295599 66 6 0.000514899 0.000094286 -0.000050023 67 1 -0.000081708 -0.000112805 -0.000066048 68 6 -0.000121279 0.000387757 0.000209773 69 1 -0.000016520 -0.000067169 -0.000026933 70 6 -0.000220766 -0.000454832 0.000181575 71 1 -0.000035416 0.000046342 -0.000036465 72 6 0.000474270 0.000260206 -0.000146356 73 6 -0.000048705 -0.000146830 -0.000013133 74 1 0.000195494 -0.000036173 0.000113767 75 1 0.000004598 0.000020192 0.000065577 76 1 0.000076829 0.000031466 -0.000151603 77 1 -0.000076812 -0.000270865 0.000092508 78 1 0.000264882 0.000199858 0.000251327 79 1 -0.000098480 0.000087732 0.000217701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499101 RMS 0.000250850 Leave Link 716 at Sun Oct 29 07:43:46 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001400724 RMS 0.000219982 Search for a local minimum. Step number 35 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21998D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 DE= -3.13D-04 DEPred=-2.63D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-01 DXNew= 1.6971D+00 2.6079D+00 Trust test= 1.19D+00 RLast= 8.69D-01 DXMaxT set to 1.70D+00 ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00023 0.00214 0.00253 0.00294 0.00319 Eigenvalues --- 0.00395 0.00802 0.00930 0.00948 0.01179 Eigenvalues --- 0.01268 0.01451 0.01473 0.01497 0.01528 Eigenvalues --- 0.01541 0.01566 0.01650 0.01661 0.01678 Eigenvalues --- 0.01697 0.01734 0.01799 0.01822 0.01875 Eigenvalues --- 0.01918 0.01958 0.01991 0.02016 0.02024 Eigenvalues --- 0.02045 0.02086 0.02093 0.02101 0.02106 Eigenvalues --- 0.02107 0.02124 0.02129 0.02143 0.02153 Eigenvalues --- 0.02154 0.02164 0.02210 0.02277 0.02299 Eigenvalues --- 0.02357 0.02631 0.03058 0.03218 0.04023 Eigenvalues --- 0.04316 0.04490 0.05050 0.05209 0.05231 Eigenvalues --- 0.05280 0.05515 0.05703 0.05776 0.05793 Eigenvalues --- 0.05823 0.05981 0.06221 0.06507 0.07069 Eigenvalues --- 0.07116 0.07142 0.07211 0.07338 0.07352 Eigenvalues --- 0.07378 0.07402 0.07467 0.07943 0.08333 Eigenvalues --- 0.08612 0.08793 0.08898 0.09098 0.09814 Eigenvalues --- 0.11560 0.12791 0.13791 0.14039 0.14636 Eigenvalues --- 0.14854 0.15380 0.15736 0.15948 0.15965 Eigenvalues --- 0.15977 0.15980 0.15989 0.15990 0.15991 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16009 0.16018 0.16022 0.16034 0.16049 Eigenvalues --- 0.16059 0.16076 0.16107 0.16127 0.16211 Eigenvalues --- 0.16279 0.16325 0.16736 0.18138 0.18646 Eigenvalues --- 0.19578 0.19838 0.20771 0.22034 0.22061 Eigenvalues --- 0.22107 0.22167 0.22705 0.23389 0.23451 Eigenvalues --- 0.23489 0.23896 0.24115 0.24685 0.24741 Eigenvalues --- 0.24897 0.24945 0.25103 0.25193 0.25357 Eigenvalues --- 0.25459 0.25987 0.26627 0.27492 0.28041 Eigenvalues --- 0.28742 0.28877 0.29446 0.31723 0.32081 Eigenvalues --- 0.32582 0.32670 0.32955 0.32973 0.33109 Eigenvalues --- 0.33198 0.33333 0.33370 0.33433 0.33530 Eigenvalues --- 0.33571 0.33723 0.33780 0.33834 0.33909 Eigenvalues --- 0.33929 0.33955 0.33975 0.33990 0.34003 Eigenvalues --- 0.34033 0.34056 0.34060 0.34161 0.34199 Eigenvalues --- 0.34282 0.34448 0.34618 0.34811 0.34818 Eigenvalues --- 0.34822 0.34823 0.34908 0.34944 0.34974 Eigenvalues --- 0.34982 0.35038 0.35070 0.35116 0.35344 Eigenvalues --- 0.35486 0.36882 0.37317 0.37888 0.38425 Eigenvalues --- 0.39502 0.39855 0.40324 0.40435 0.40934 Eigenvalues --- 0.41159 0.41300 0.41334 0.41751 0.42173 Eigenvalues --- 0.42529 0.42670 0.42851 0.43853 0.44730 Eigenvalues --- 0.45201 0.45256 0.45334 0.45760 0.45999 Eigenvalues --- 0.46347 0.46475 0.46862 0.49605 0.49990 Eigenvalues --- 0.50175 0.53376 0.55444 0.65998 0.73801 Eigenvalues --- 2.77547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.49513894D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -3.13D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1858481027D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 3.75D-07 Info= 0 Equed=N FErr= 6.80D-10 BErr= 4.69D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.17D-07 Info= 0 Equed=N FErr= 6.22D-10 BErr= 3.43D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.44D-07 Info= 0 Equed=N FErr= 4.14D-10 BErr= 4.99D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 8.27D-07 Info= 0 Equed=N FErr= 3.32D-10 BErr= 5.91D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.02D-06 Info= 0 Equed=N FErr= 2.84D-10 BErr= 4.51D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.36D-05 Info= 0 Equed=N FErr= 4.94D-12 BErr= 3.75D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89110 -1.03726 -0.04065 -0.82875 1.01556 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01192582 RMS(Int)= 0.00007068 Iteration 2 RMS(Cart)= 0.00009286 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003376 ITry= 1 IFail=0 DXMaxC= 5.97D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74938 0.00003 0.00015 -0.00034 -0.00019 4.74919 R2 4.73896 0.00013 0.00143 -0.00000 0.00142 4.74038 R3 3.63255 -0.00026 -0.00217 -0.00069 -0.00287 3.62968 R4 3.61325 0.00031 0.00070 0.00175 0.00244 3.61569 R5 4.73025 0.00010 -0.00010 0.00133 0.00123 4.73148 R6 4.74743 0.00003 0.00061 0.00067 0.00128 4.74871 R7 3.66468 -0.00006 -0.00203 -0.00089 -0.00288 3.66180 R8 3.61770 0.00019 0.00057 0.00184 0.00237 3.62007 R9 2.62296 0.00002 -0.00031 -0.00008 -0.00038 2.62258 R10 2.70985 0.00055 0.00044 0.00006 0.00050 2.71035 R11 2.68545 0.00000 0.00072 -0.00004 0.00069 2.68613 R12 2.04601 0.00001 0.00022 -0.00047 -0.00026 2.04576 R13 2.65358 0.00004 0.00025 0.00009 0.00034 2.65392 R14 2.05043 0.00002 -0.00000 0.00001 0.00001 2.05043 R15 2.59070 -0.00026 -0.00012 -0.00012 -0.00025 2.59045 R16 2.05122 0.00004 0.00007 0.00002 0.00009 2.05131 R17 2.67968 0.00001 -0.00005 -0.00012 -0.00017 2.67950 R18 2.67944 -0.00005 0.00006 -0.00021 -0.00015 2.67929 R19 2.73421 0.00014 -0.00025 -0.00003 -0.00028 2.73392 R20 2.05143 0.00004 0.00006 0.00002 0.00008 2.05150 R21 2.58987 -0.00015 -0.00015 -0.00007 -0.00022 2.58964 R22 2.05030 0.00003 0.00003 0.00000 0.00003 2.05033 R23 2.65463 -0.00014 0.00016 -0.00000 0.00015 2.65478 R24 2.04828 0.00004 0.00016 -0.00038 -0.00022 2.04806 R25 2.62439 0.00027 -0.00035 0.00046 0.00011 2.62450 R26 2.71092 0.00048 0.00056 -0.00011 0.00046 2.71137 R27 2.69624 -0.00021 0.00016 0.00031 0.00048 2.69672 R28 2.91118 0.00004 0.00004 -0.00010 -0.00006 2.91112 R29 2.58291 0.00072 0.00159 0.00077 0.00236 2.58527 R30 2.53433 -0.00074 -0.00091 -0.00051 -0.00141 2.53292 R31 2.92573 -0.00021 -0.00024 0.00015 -0.00009 2.92564 R32 2.91816 0.00026 -0.00001 0.00045 0.00044 2.91860 R33 2.91344 0.00003 0.00016 0.00011 0.00027 2.91372 R34 2.05714 0.00010 0.00030 0.00014 0.00043 2.05757 R35 2.05675 0.00015 -0.00001 0.00018 0.00017 2.05692 R36 2.06650 0.00001 0.00006 -0.00011 -0.00006 2.06644 R37 2.06797 0.00003 0.00010 -0.00003 0.00007 2.06804 R38 2.06156 0.00018 0.00033 -0.00002 0.00031 2.06186 R39 2.06144 -0.00000 -0.00008 0.00005 -0.00004 2.06141 R40 2.05785 0.00004 0.00026 -0.00012 0.00014 2.05799 R41 2.06350 -0.00012 -0.00004 -0.00022 -0.00026 2.06324 R42 2.06583 -0.00001 -0.00013 0.00000 -0.00013 2.06570 R43 2.66730 -0.00001 -0.00005 0.00031 0.00026 2.66756 R44 2.65793 0.00011 0.00005 0.00010 0.00015 2.65808 R45 2.69597 0.00010 -0.00041 0.00073 0.00032 2.69629 R46 2.64057 -0.00003 -0.00002 -0.00012 -0.00014 2.64043 R47 2.85135 -0.00013 -0.00022 -0.00021 -0.00043 2.85092 R48 2.05243 0.00002 0.00001 0.00001 0.00002 2.05246 R49 2.63292 0.00006 -0.00002 -0.00000 -0.00002 2.63290 R50 2.05158 0.00002 0.00004 -0.00002 0.00002 2.05160 R51 2.62713 -0.00006 -0.00002 -0.00019 -0.00021 2.62692 R52 2.05318 0.00004 0.00003 0.00002 0.00004 2.05322 R53 2.64570 0.00015 0.00004 0.00014 0.00018 2.64587 R54 2.84783 -0.00030 -0.00016 -0.00043 -0.00059 2.84725 R55 2.06156 0.00007 -0.00004 -0.00001 -0.00005 2.06151 R56 2.06496 0.00002 0.00003 0.00001 0.00004 2.06499 R57 2.06888 0.00016 0.00027 0.00012 0.00039 2.06926 R58 2.06882 0.00004 0.00004 -0.00002 0.00002 2.06884 R59 2.05462 -0.00011 -0.00004 -0.00041 -0.00045 2.05418 R60 2.06823 0.00003 0.00007 -0.00005 0.00002 2.06825 R61 2.56611 0.00011 0.00177 -0.00035 0.00145 2.56756 R62 2.51842 0.00002 -0.00048 0.00013 -0.00038 2.51804 R63 2.82472 0.00004 -0.00009 -0.00002 -0.00011 2.82461 R64 2.69642 0.00013 -0.00004 0.00055 0.00051 2.69692 R65 2.05919 0.00019 0.00010 0.00015 0.00025 2.05944 R66 2.05743 0.00003 -0.00001 -0.00003 -0.00004 2.05739 R67 2.06835 0.00015 0.00053 -0.00029 0.00024 2.06859 R68 2.65552 0.00029 0.00225 -0.00260 -0.00036 2.65516 R69 2.66983 -0.00041 -0.00088 -0.00026 -0.00114 2.66869 R70 2.84615 -0.00040 0.00037 -0.00176 -0.00140 2.84475 R71 2.64744 -0.00014 -0.00103 0.00029 -0.00075 2.64668 R72 2.06611 0.00022 0.00045 -0.00016 0.00029 2.06640 R73 2.05368 0.00029 -0.00185 0.00420 0.00235 2.05603 R74 2.07113 -0.00021 0.00061 -0.00153 -0.00092 2.07020 R75 2.05275 0.00008 0.00030 -0.00035 -0.00004 2.05270 R76 2.62629 0.00022 0.00017 0.00081 0.00099 2.62727 R77 2.05159 0.00004 0.00002 0.00006 0.00008 2.05167 R78 2.63414 -0.00029 -0.00048 -0.00058 -0.00106 2.63308 R79 2.05242 0.00004 0.00003 0.00004 0.00007 2.05248 R80 2.63872 0.00027 0.00027 0.00107 0.00135 2.64006 R81 2.85339 -0.00018 -0.00034 -0.00029 -0.00063 2.85276 R82 2.07140 0.00014 -0.00005 -0.00001 -0.00006 2.07134 R83 2.06418 0.00001 0.00001 -0.00005 -0.00003 2.06415 R84 2.06631 0.00017 0.00037 -0.00011 0.00026 2.06657 A1 1.97599 -0.00004 -0.00063 -0.00025 -0.00088 1.97511 A2 1.94842 0.00001 0.00246 -0.00086 0.00164 1.95006 A3 2.06570 -0.00005 -0.00123 0.00067 -0.00059 2.06511 A4 2.15303 0.00010 -0.00002 0.00262 0.00258 2.15560 A5 1.99039 0.00000 -0.00086 -0.00208 -0.00294 1.98745 A6 1.22137 -0.00000 0.00046 0.00016 0.00066 1.22203 A7 1.98681 -0.00028 0.00109 -0.00188 -0.00083 1.98598 A8 2.16598 0.00058 0.00166 0.00206 0.00376 2.16974 A9 1.99119 0.00033 -0.00333 0.00411 0.00083 1.99202 A10 1.93543 -0.00012 0.00000 -0.00045 -0.00048 1.93495 A11 2.04292 -0.00043 -0.00030 -0.00361 -0.00391 2.03901 A12 1.22660 0.00002 0.00024 0.00053 0.00074 1.22733 A13 2.09153 -0.00001 0.00050 -0.00057 -0.00006 2.09147 A14 2.03477 -0.00023 0.00020 0.00186 0.00206 2.03683 A15 2.15267 0.00023 -0.00065 -0.00164 -0.00229 2.15038 A16 2.06221 -0.00002 0.00063 -0.00010 0.00052 2.06273 A17 2.14057 0.00005 -0.00063 0.00017 -0.00046 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D106 -1.02135 -0.00008 0.00501 -0.00165 0.00335 -1.01800 D107 -3.08297 -0.00005 0.00527 -0.00181 0.00346 -3.07951 D108 1.05078 -0.00005 0.00537 -0.00184 0.00353 1.05430 D109 1.20197 -0.00008 0.00655 0.00580 0.01235 1.21432 D110 -0.93305 -0.00007 0.00763 0.00575 0.01338 -0.91966 D111 -2.99553 -0.00007 0.00677 0.00556 0.01232 -2.98321 D112 -2.98839 0.00009 0.00772 0.00539 0.01311 -2.97528 D113 1.15978 0.00009 0.00880 0.00534 0.01414 1.17393 D114 -0.90271 0.00009 0.00794 0.00515 0.01308 -0.88962 D115 -0.95798 0.00001 0.00781 0.00538 0.01320 -0.94479 D116 -3.09299 0.00001 0.00890 0.00533 0.01423 -3.07877 D117 1.12770 0.00001 0.00803 0.00514 0.01317 1.14087 D118 0.07982 -0.00009 -0.00038 -0.00108 -0.00146 0.07836 D119 -3.00201 -0.00010 0.00129 -0.00282 -0.00153 -3.00354 D120 3.11493 0.00006 -0.00027 0.00045 0.00018 3.11511 D121 0.03310 0.00004 0.00139 -0.00129 0.00011 0.03321 D122 -0.06878 0.00008 0.00044 0.00064 0.00108 -0.06769 D123 3.08119 0.00011 0.00089 0.00015 0.00105 3.08224 D124 -3.10122 0.00003 0.00042 -0.00080 -0.00037 -3.10159 D125 0.04875 0.00006 0.00087 -0.00129 -0.00041 0.04834 D126 -1.53629 0.00002 -0.00349 0.00036 -0.00314 -1.53943 D127 1.58882 -0.00007 0.00724 -0.00069 0.00656 1.59538 D128 1.49962 0.00011 -0.00340 0.00178 -0.00164 1.49798 D129 -1.65846 0.00002 0.00733 0.00073 0.00806 -1.65040 D130 3.12502 0.00001 0.00030 -0.00036 -0.00006 3.12496 D131 -0.03745 0.00004 0.00024 0.00060 0.00085 -0.03660 D132 -0.07494 0.00001 -0.00138 0.00133 -0.00004 -0.07498 D133 3.04578 0.00004 -0.00143 0.00229 0.00086 3.04665 D134 -0.77512 0.00000 -0.00095 0.00340 0.00245 -0.77267 D135 -2.89249 -0.00001 -0.00122 0.00354 0.00232 -2.89018 D136 1.30713 -0.00001 -0.00130 0.00345 0.00216 1.30928 D137 2.42697 -0.00001 0.00076 0.00163 0.00239 2.42936 D138 0.30960 -0.00002 0.00049 0.00177 0.00225 0.31185 D139 -1.77397 -0.00002 0.00041 0.00168 0.00209 -1.77188 D140 -3.13857 -0.00002 -0.00014 -0.00007 -0.00021 -3.13878 D141 -0.01442 0.00001 -0.00016 0.00029 0.00013 -0.01429 D142 -0.01810 0.00002 -0.00019 0.00090 0.00071 -0.01738 D143 3.10606 0.00005 -0.00021 0.00126 0.00105 3.10711 D144 -3.11577 -0.00003 -0.00021 -0.00022 -0.00043 -3.11620 D145 0.02596 -0.00003 0.00022 -0.00076 -0.00054 0.02542 D146 0.00837 -0.00000 -0.00022 0.00013 -0.00009 0.00828 D147 -3.13309 0.00000 0.00020 -0.00040 -0.00020 -3.13329 D148 0.01514 -0.00002 -0.00036 0.00031 -0.00005 0.01508 D149 -3.13454 -0.00004 -0.00079 0.00078 -0.00001 -3.13455 D150 -3.12632 -0.00001 0.00006 -0.00022 -0.00016 -3.12649 D151 0.00718 -0.00004 -0.00037 0.00025 -0.00012 0.00707 D152 2.08655 0.00002 0.00340 0.00517 0.00857 2.09512 D153 -0.02103 0.00006 0.00346 0.00526 0.00872 -0.01230 D154 -2.12011 0.00006 0.00340 0.00572 0.00913 -2.11099 D155 -1.04660 0.00005 0.00385 0.00468 0.00853 -1.03807 D156 3.12901 0.00009 0.00392 0.00477 0.00868 3.13770 D157 1.02993 0.00009 0.00386 0.00523 0.00909 1.03901 D158 0.08585 -0.00005 0.00115 -0.00071 0.00041 0.08625 D159 2.46113 0.00016 0.00415 -0.00062 0.00352 2.46465 D160 -3.11398 0.00002 -0.00283 0.00633 0.00346 -3.11051 D161 -0.73870 0.00022 0.00017 0.00642 0.00657 -0.73212 D162 -0.08693 0.00005 -0.00110 0.00079 -0.00029 -0.08721 D163 -3.12673 0.00015 -0.00313 0.00981 0.00651 -3.12022 D164 3.11324 -0.00005 0.00290 -0.00634 -0.00338 3.10986 D165 0.07344 0.00004 0.00086 0.00268 0.00341 0.07685 D166 2.42561 -0.00003 0.00232 -0.00544 -0.00311 2.42250 D167 0.27214 -0.00007 0.00187 -0.00576 -0.00388 0.26826 D168 -1.80305 -0.00013 0.00225 -0.00617 -0.00391 -1.80696 D169 -0.78208 0.00006 -0.00224 0.00264 0.00040 -0.78168 D170 -2.93555 0.00003 -0.00269 0.00233 -0.00037 -2.93592 D171 1.27245 -0.00003 -0.00230 0.00192 -0.00040 1.27205 D172 1.42158 0.00046 -0.00007 0.00986 0.00978 1.43136 D173 -1.66478 0.00036 0.00087 0.00458 0.00546 -1.65932 D174 -1.89640 0.00012 0.00329 -0.00672 -0.00344 -1.89983 D175 1.30042 0.00002 0.00423 -0.01199 -0.00776 1.29267 D176 -0.04721 0.00033 -0.00285 0.00367 0.00063 -0.04658 D177 3.13769 0.00013 0.00031 -0.00486 -0.00450 3.13318 D178 3.03745 0.00039 -0.00389 0.00921 0.00512 3.04256 D179 -0.06084 0.00019 -0.00074 0.00068 -0.00002 -0.06086 D180 -3.13839 -0.00002 -0.00015 0.00436 0.00413 -3.13426 D181 0.03792 -0.00005 -0.00126 0.00405 0.00275 0.04066 D182 0.05904 -0.00016 0.00073 -0.00092 -0.00022 0.05882 D183 -3.04784 -0.00020 -0.00038 -0.00123 -0.00160 -3.04944 D184 2.50111 0.00007 0.02963 -0.00023 0.02940 2.53051 D185 0.38797 0.00010 0.02876 0.00054 0.02929 0.41726 D186 -1.70000 -0.00008 0.03021 -0.00080 0.02942 -1.67058 D187 -0.68439 0.00028 0.02622 0.00836 0.03458 -0.64981 D188 -2.79753 0.00031 0.02535 0.00913 0.03447 -2.76306 D189 1.39769 0.00013 0.02681 0.00778 0.03460 1.43229 D190 -3.12334 -0.00005 -0.00080 -0.00013 -0.00086 -3.12421 D191 0.02178 -0.00010 0.00015 -0.00048 -0.00030 0.02148 D192 0.06040 -0.00027 0.00266 -0.00826 -0.00579 0.05461 D193 -3.07767 -0.00032 0.00361 -0.00860 -0.00522 -3.08289 D194 -3.13942 0.00000 -0.00077 0.00008 -0.00068 -3.14011 D195 0.01807 -0.00002 0.00032 0.00056 0.00085 0.01892 D196 0.00574 -0.00005 0.00019 -0.00027 -0.00011 0.00563 D197 -3.11995 -0.00006 0.00129 0.00021 0.00142 -3.11852 D198 3.10814 0.00003 -0.00027 -0.00019 -0.00044 3.10770 D199 -0.02004 0.00003 -0.00033 -0.00079 -0.00109 -0.02113 D200 -0.01757 0.00002 0.00082 0.00028 0.00109 -0.01648 D201 3.13743 0.00002 0.00077 -0.00031 0.00044 3.13787 D202 -0.01780 0.00005 -0.00020 0.00097 0.00078 -0.01702 D203 3.08973 0.00007 0.00086 0.00129 0.00214 3.09187 D204 3.13707 0.00005 -0.00026 0.00038 0.00013 3.13720 D205 -0.03859 0.00007 0.00080 0.00070 0.00150 -0.03709 D206 -1.27874 0.00007 0.00609 0.00026 0.00633 -1.27241 D207 2.91631 0.00010 0.00585 0.00014 0.00598 2.92229 D208 0.82458 -0.00002 0.00513 0.00051 0.00564 0.83022 D209 1.89808 0.00004 0.00499 -0.00008 0.00492 1.90300 D210 -0.19006 0.00006 0.00476 -0.00020 0.00457 -0.18549 D211 -2.28179 -0.00006 0.00404 0.00017 0.00422 -2.27756 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.059685 0.001800 NO RMS Displacement 0.011923 0.001200 NO Predicted change in Energy=-4.446396D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:43:47 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.70D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.204257 -0.106236 -1.095016 2 13 0 2.481356 -0.025712 0.945357 3 6 0 -1.206445 2.433071 0.110879 4 6 0 -2.337664 3.220497 0.273096 5 1 0 -3.282247 2.726035 0.460773 6 6 0 -2.308170 4.620132 0.161428 7 1 0 -3.217397 5.191994 0.315038 8 6 0 -1.132220 5.237805 -0.177299 9 1 0 -1.079941 6.316255 -0.289246 10 6 0 0.038951 4.477693 -0.424531 11 6 0 1.209200 5.161404 -0.840782 12 1 0 1.165453 6.241324 -0.942796 13 6 0 2.363181 4.474113 -1.112625 14 1 0 3.262902 4.991878 -1.428255 15 6 0 2.383051 3.078816 -0.950268 16 1 0 3.311261 2.543094 -1.111584 17 6 0 1.268009 2.356570 -0.545443 18 6 0 0.035414 3.038851 -0.273706 19 6 0 -2.172547 0.470552 1.192396 20 6 0 -2.125461 0.854094 2.683644 21 6 0 -2.038601 -0.427660 3.547607 22 1 0 -1.208537 -1.062878 3.242617 23 1 0 -2.960385 -1.005754 3.517668 24 1 0 -1.863158 -0.124248 4.583430 25 6 0 -3.397796 1.614534 3.117518 26 1 0 -3.315805 1.831841 4.186949 27 1 0 -4.294925 1.011037 2.971118 28 1 0 -3.511398 2.564098 2.592758 29 6 0 -0.882383 1.712350 2.992716 30 1 0 -0.937963 2.708462 2.556047 31 1 0 0.030251 1.228383 2.639246 32 1 0 -0.799804 1.824483 4.076929 33 6 0 -3.847707 -1.407508 1.219328 34 6 0 -5.205086 -1.022406 1.262497 35 6 0 -6.132969 -1.918004 1.800331 36 1 0 -7.177236 -1.623917 1.851943 37 6 0 -5.740637 -3.179120 2.244032 38 1 0 -6.474866 -3.863991 2.656975 39 6 0 -4.409009 -3.563304 2.136515 40 1 0 -4.100551 -4.554030 2.458754 41 6 0 -3.442020 -2.694413 1.616567 42 6 0 -5.680773 0.284986 0.679014 43 1 0 -5.033320 1.125756 0.931965 44 1 0 -6.689940 0.517081 1.028033 45 1 0 -5.708660 0.233428 -0.414422 46 6 0 -2.014104 -3.164037 1.513376 47 1 0 -1.620774 -3.437720 2.497726 48 1 0 -1.353523 -2.409979 1.093079 49 1 0 -1.948191 -4.051056 0.875630 50 6 0 2.122636 0.261979 -1.342238 51 53 0 -3.627192 1.206486 -2.697513 52 53 0 -1.033370 -2.044256 -2.174688 53 53 0 1.522732 -1.772131 2.461943 54 53 0 4.165734 1.470032 2.059063 55 7 0 -1.385471 1.027315 0.221760 56 7 0 -2.914340 -0.498372 0.637867 57 7 0 1.458669 0.952210 -0.378506 58 7 0 2.917419 -0.664163 -0.807347 59 6 0 1.925527 0.467906 -2.809524 60 1 0 2.871664 0.446438 -3.349935 61 1 0 1.401498 1.402206 -3.003934 62 1 0 1.316332 -0.364808 -3.175217 63 6 0 3.764695 -1.535655 -1.555265 64 6 0 3.457809 -2.902737 -1.660518 65 6 0 2.277242 -3.514076 -0.954338 66 6 0 4.313268 -3.716806 -2.413554 67 1 0 4.074285 -4.771704 -2.513575 68 6 0 5.451286 -3.199560 -3.022065 69 1 0 6.101683 -3.846190 -3.603092 70 6 0 5.765856 -1.851145 -2.866198 71 1 0 6.670328 -1.448803 -3.313106 72 6 0 4.940352 -1.000865 -2.126369 73 6 0 5.338262 0.440625 -1.919708 74 1 0 4.710565 1.139568 -2.484442 75 1 0 6.368592 0.599500 -2.245738 76 1 0 5.269927 0.726221 -0.866289 77 1 0 1.830265 -4.308783 -1.557973 78 1 0 1.502646 -2.782958 -0.732473 79 1 0 2.588978 -3.954939 -0.001138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545502 0.0341762 0.0329935 Leave Link 202 at Sun Oct 29 07:43:47 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.4252321899 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2603753893 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.1648568005 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:43:47 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29131 LenP2D= 85269. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 787 787 787 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:43:50 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:43:50 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002880 0.000103 0.000378 Ang= -0.33 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97818107473 Leave Link 401 at Sun Oct 29 07:43:59 2023, MaxMem= 1073741824 cpu: 67.9 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28215850324 DIIS: error= 6.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28215850324 IErMin= 1 ErrMin= 6.68D-04 ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=4.73D-03 OVMax= 4.43D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -2029.28273599419 Delta-E= -0.000577490952 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28273599419 IErMin= 2 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-06 BMatP= 3.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-01 0.106D+01 Coeff: -0.636D-01 0.106D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=6.49D-04 DE=-5.77D-04 OVMax= 1.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28278787362 Delta-E= -0.000051879428 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28278787362 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=6.49D-04 DE=-5.19D-05 OVMax= 3.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -2029.28274487162 Delta-E= 0.000043001999 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28278787362 IErMin= 2 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01 Coeff-Com: 0.624D+00 0.376D+00 Coeff-En: 0.694D+00 0.306D+00 Coeff: 0.667D+00 0.333D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.37D-03 DE= 4.30D-05 OVMax= 2.66D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 9.89D-01 E= -2029.28282065132 Delta-E= -0.000075779696 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28282065132 IErMin= 3 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 3.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-01 0.176D+00 0.790D+00 Coeff: 0.342D-01 0.176D+00 0.790D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=3.34D-04 DE=-7.58D-05 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 9.98D-01 7.88D-01 E= -2029.28282313021 Delta-E= -0.000002478887 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28282313021 IErMin= 4 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.102D+00 0.534D+00 0.367D+00 Coeff: -0.284D-02 0.102D+00 0.534D+00 0.367D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.65D-04 DE=-2.48D-06 OVMax= 5.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.42D-07 CP: 1.00D+00 9.98D-01 8.28D-01 3.87D-01 E= -2029.28282478036 Delta-E= -0.000001650154 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28282478036 IErMin= 5 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.563D-01 0.298D+00 0.215D+00 0.432D+00 Coeff: -0.232D-02 0.563D-01 0.298D+00 0.215D+00 0.432D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.78D-05 DE=-1.65D-06 OVMax= 4.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 9.98D-01 8.27D-01 3.94D-01 5.85D-01 E= -2029.28282479766 Delta-E= -0.000000017303 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28282479766 IErMin= 6 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.279D-01 0.148D+00 0.108D+00 0.266D+00 0.451D+00 Coeff: -0.123D-02 0.279D-01 0.148D+00 0.108D+00 0.266D+00 0.451D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=4.21D-06 DE=-1.73D-08 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 9.98D-01 8.27D-01 3.90D-01 6.15D-01 CP: 7.74D-01 E= -2029.28282479883 Delta-E= -0.000000001169 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28282479883 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-11 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-03 0.724D-02 0.386D-01 0.284D-01 0.823D-01 0.240D+00 Coeff-Com: 0.603D+00 Coeff: -0.344D-03 0.724D-02 0.386D-01 0.284D-01 0.823D-01 0.240D+00 Coeff: 0.603D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.93D-06 DE=-1.17D-09 OVMax= 2.72D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 9.98D-01 8.27D-01 3.91D-01 6.16D-01 CP: 8.17D-01 7.91D-01 E= -2029.28282479900 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28282479900 IErMin= 8 ErrMin= 6.38D-08 ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.121D-03 0.842D-03 0.749D-03 0.918D-02 0.753D-01 Coeff-Com: 0.350D+00 0.564D+00 Coeff: -0.191D-04 0.121D-03 0.842D-03 0.749D-03 0.918D-02 0.753D-01 Coeff: 0.350D+00 0.564D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=4.39D-07 DE=-1.68D-10 OVMax= 9.39D-07 SCF Done: E(RB3LYP) = -2029.28282480 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0225 KE= 1.984610866901D+03 PE=-1.577029294894D+04 EE= 6.229234400437D+03 Leave Link 502 at Sun Oct 29 07:47:27 2023, MaxMem= 1073741824 cpu: 1663.2 elap: 208.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29131 LenP2D= 85269. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:47:30 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:47:30 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:48:58 2023, MaxMem= 1073741824 cpu: 706.4 elap: 88.5 (Enter /opt/g16/l716.exe) Dipole =-4.22539886D-01 7.88656608D-01 3.60259163D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000120687 -0.000084914 0.000086497 2 13 -0.000061789 0.000178570 0.000460660 3 6 0.000423531 -0.000067895 -0.000153472 4 6 -0.000030375 0.000004028 -0.000117445 5 1 0.000099158 -0.000058953 0.000056392 6 6 -0.000050693 0.000066384 0.000039265 7 1 0.000023126 0.000004767 -0.000029514 8 6 0.000169938 0.000017115 -0.000011221 9 1 -0.000014003 0.000012964 -0.000011770 10 6 -0.000134669 -0.000150173 -0.000035715 11 6 0.000098674 0.000067180 0.000048984 12 1 -0.000013534 0.000008362 -0.000025749 13 6 -0.000082257 -0.000125741 -0.000021050 14 1 -0.000019368 -0.000001132 0.000026171 15 6 -0.000070882 0.000120735 -0.000003813 16 1 -0.000078219 -0.000047607 -0.000103365 17 6 0.000240085 -0.000470554 0.000533037 18 6 -0.000108267 0.000044385 -0.000067494 19 6 0.000278211 0.000161125 0.000304322 20 6 -0.000317290 -0.000451327 -0.000225424 21 6 0.000081833 0.000296736 0.000103420 22 1 -0.000014942 -0.000026851 -0.000014909 23 1 -0.000003350 -0.000054341 -0.000001361 24 1 -0.000012788 0.000000090 -0.000041046 25 6 0.000215338 0.000024607 0.000007893 26 1 -0.000033775 0.000004995 -0.000005456 27 1 -0.000021043 -0.000078290 0.000017342 28 1 0.000024106 0.000033180 -0.000001788 29 6 0.000065286 -0.000050685 0.000036449 30 1 0.000016933 -0.000002404 0.000009020 31 1 -0.000046067 -0.000080718 -0.000067543 32 1 -0.000046179 0.000018075 -0.000030541 33 6 -0.000122655 -0.000341146 0.000243268 34 6 0.000041307 0.000086231 0.000004399 35 6 0.000002203 0.000081113 0.000016109 36 1 0.000010848 0.000012210 -0.000007029 37 6 -0.000021289 -0.000078381 -0.000019419 38 1 0.000008220 -0.000011515 -0.000009761 39 6 0.000117466 -0.000003485 -0.000078191 40 1 -0.000021460 -0.000013271 -0.000009818 41 6 -0.000136112 0.000120863 0.000010114 42 6 -0.000058006 0.000039521 -0.000000053 43 1 0.000005084 0.000028799 -0.000021209 44 1 0.000020215 -0.000008615 0.000015232 45 1 -0.000007238 -0.000020684 0.000041328 46 6 0.000120827 -0.000006538 -0.000077014 47 1 0.000032881 -0.000034936 -0.000011822 48 1 -0.000079924 0.000102066 -0.000015617 49 1 -0.000033424 0.000031090 0.000076674 50 6 0.000363376 0.000939466 0.000079500 51 53 -0.000056629 0.000034931 0.000051348 52 53 0.000153335 -0.000030310 0.000004872 53 53 -0.000114173 0.000057189 -0.000067839 54 53 -0.000037902 -0.000071201 0.000024405 55 7 -0.000440993 -0.000041293 0.000255550 56 7 0.000012218 0.000459214 -0.000429553 57 7 -0.000417957 0.000206974 -0.000622696 58 7 -0.000194626 -0.000421422 -0.000452008 59 6 0.000069372 -0.000051214 0.000164361 60 1 -0.000003364 -0.000040702 -0.000035442 61 1 0.000031662 -0.000025866 0.000040995 62 1 -0.000037357 -0.000106814 0.000090153 63 6 -0.000065773 0.000149729 -0.000064416 64 6 -0.000021905 -0.000071921 0.000020680 65 6 0.000327214 0.000202408 0.000169646 66 6 0.000134927 -0.000009350 -0.000002628 67 1 -0.000030678 -0.000092539 0.000010628 68 6 0.000071793 -0.000001801 -0.000041278 69 1 0.000031741 -0.000048439 -0.000006411 70 6 0.000010170 0.000028763 -0.000005999 71 1 0.000006400 0.000051904 -0.000029184 72 6 -0.000047202 0.000096291 0.000056264 73 6 -0.000079006 -0.000041703 -0.000182129 74 1 0.000053654 0.000003984 0.000074528 75 1 0.000009848 0.000034588 0.000055977 76 1 0.000042758 0.000052832 -0.000056219 77 1 -0.000098003 -0.000158931 -0.000052253 78 1 -0.000319215 -0.000293564 0.000160320 79 1 0.000069960 -0.000106237 -0.000129141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939466 RMS 0.000156040 Leave Link 716 at Sun Oct 29 07:48:58 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810818 RMS 0.000157066 Search for a local minimum. Step number 36 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15707D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 35 36 DE= -6.62D-05 DEPred=-4.45D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.8541D+00 3.2229D-01 Trust test= 1.49D+00 RLast= 1.07D-01 DXMaxT set to 1.70D+00 ITU= 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00024 0.00212 0.00262 0.00300 0.00323 Eigenvalues --- 0.00402 0.00721 0.00914 0.00943 0.01107 Eigenvalues --- 0.01300 0.01431 0.01481 0.01497 0.01528 Eigenvalues --- 0.01540 0.01565 0.01632 0.01650 0.01666 Eigenvalues --- 0.01707 0.01768 0.01806 0.01836 0.01881 Eigenvalues --- 0.01917 0.01954 0.01993 0.02015 0.02024 Eigenvalues --- 0.02043 0.02086 0.02088 0.02103 0.02105 Eigenvalues --- 0.02109 0.02124 0.02130 0.02143 0.02153 Eigenvalues --- 0.02154 0.02165 0.02210 0.02273 0.02290 Eigenvalues --- 0.02341 0.02450 0.03027 0.03216 0.04016 Eigenvalues --- 0.04340 0.04415 0.05109 0.05207 0.05254 Eigenvalues --- 0.05287 0.05593 0.05760 0.05792 0.05815 Eigenvalues --- 0.05872 0.05985 0.06211 0.06500 0.07072 Eigenvalues --- 0.07118 0.07151 0.07202 0.07335 0.07352 Eigenvalues --- 0.07376 0.07399 0.07427 0.07917 0.08220 Eigenvalues --- 0.08608 0.08790 0.08902 0.09108 0.10156 Eigenvalues --- 0.11551 0.12988 0.13475 0.14021 0.14636 Eigenvalues --- 0.14853 0.15443 0.15747 0.15945 0.15955 Eigenvalues --- 0.15966 0.15978 0.15983 0.15988 0.15991 Eigenvalues --- 0.15993 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16009 0.16015 0.16021 0.16032 0.16047 Eigenvalues --- 0.16061 0.16077 0.16113 0.16132 0.16164 Eigenvalues --- 0.16246 0.16336 0.16687 0.18168 0.18660 Eigenvalues --- 0.19606 0.19884 0.20739 0.22032 0.22063 Eigenvalues --- 0.22111 0.22147 0.22700 0.23389 0.23445 Eigenvalues --- 0.23482 0.23879 0.24115 0.24675 0.24723 Eigenvalues --- 0.24870 0.24908 0.25042 0.25161 0.25354 Eigenvalues --- 0.25592 0.25700 0.26013 0.27355 0.28052 Eigenvalues --- 0.28748 0.28827 0.29450 0.31687 0.32099 Eigenvalues --- 0.32488 0.32680 0.32936 0.32940 0.33085 Eigenvalues --- 0.33146 0.33318 0.33366 0.33393 0.33532 Eigenvalues --- 0.33571 0.33713 0.33802 0.33834 0.33892 Eigenvalues --- 0.33930 0.33952 0.33965 0.33987 0.34006 Eigenvalues --- 0.34029 0.34056 0.34060 0.34148 0.34175 Eigenvalues --- 0.34296 0.34417 0.34632 0.34749 0.34818 Eigenvalues --- 0.34819 0.34823 0.34839 0.34944 0.34974 Eigenvalues --- 0.34983 0.34987 0.35045 0.35076 0.35319 Eigenvalues --- 0.35594 0.36704 0.37300 0.37639 0.38308 Eigenvalues --- 0.39253 0.39807 0.40322 0.40382 0.40792 Eigenvalues --- 0.41166 0.41295 0.41375 0.41623 0.42211 Eigenvalues --- 0.42439 0.42575 0.42859 0.43099 0.44937 Eigenvalues --- 0.45192 0.45242 0.45384 0.45955 0.46051 Eigenvalues --- 0.46298 0.46375 0.46536 0.49077 0.49984 Eigenvalues --- 0.50026 0.53754 0.55245 0.65940 0.75530 Eigenvalues --- 2.69018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.09867622D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -6.62D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1873688518D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.34D-07 Info= 0 Equed=N FErr= 1.81D-09 BErr= 4.93D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.88D-07 Info= 0 Equed=N FErr= 1.23D-09 BErr= 3.69D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.27D-07 Info= 0 Equed=N FErr= 6.24D-10 BErr= 7.62D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.19D-07 Info= 0 Equed=N FErr= 3.93D-10 BErr= 3.01D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.58D-05 Info= 0 Equed=N FErr= 5.62D-12 BErr= 6.77D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63305 0.26198 -0.77318 -0.78981 0.16444 RFO-DIIS coefs: 0.50353 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02535050 RMS(Int)= 0.00086578 Iteration 2 RMS(Cart)= 0.00091407 RMS(Int)= 0.00002427 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002423 ITry= 1 IFail=0 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74919 0.00003 0.00021 -0.00019 0.00002 4.74920 R2 4.74038 -0.00006 0.00258 -0.00029 0.00230 4.74268 R3 3.62968 0.00006 -0.00275 0.00154 -0.00122 3.62845 R4 3.61569 -0.00000 0.00075 -0.00052 0.00023 3.61592 R5 4.73148 -0.00006 0.00034 0.00060 0.00094 4.73242 R6 4.74871 -0.00003 0.00121 -0.00067 0.00054 4.74925 R7 3.66180 -0.00014 -0.00234 -0.00036 -0.00268 3.65912 R8 3.62007 -0.00031 0.00081 -0.00148 -0.00069 3.61937 R9 2.62258 0.00006 -0.00050 0.00020 -0.00029 2.62229 R10 2.71035 0.00043 0.00050 0.00026 0.00076 2.71111 R11 2.68613 -0.00012 0.00097 -0.00005 0.00092 2.68705 R12 2.04576 0.00011 0.00002 -0.00000 0.00002 2.04578 R13 2.65392 -0.00007 0.00046 -0.00012 0.00035 2.65426 R14 2.05043 0.00002 -0.00001 0.00004 0.00004 2.05047 R15 2.59045 -0.00017 -0.00017 -0.00015 -0.00032 2.59013 R16 2.05131 0.00001 0.00012 -0.00003 0.00008 2.05139 R17 2.67950 0.00013 -0.00016 0.00025 0.00009 2.67959 R18 2.67929 0.00001 0.00001 -0.00005 -0.00004 2.67924 R19 2.73392 0.00016 -0.00043 0.00018 -0.00025 2.73368 R20 2.05150 0.00001 0.00010 -0.00004 0.00007 2.05157 R21 2.58964 -0.00002 -0.00015 0.00009 -0.00006 2.58959 R22 2.05033 0.00002 0.00003 0.00001 0.00004 2.05037 R23 2.65478 -0.00019 0.00027 -0.00025 0.00002 2.65480 R24 2.04806 0.00009 0.00021 -0.00007 0.00014 2.04820 R25 2.62450 0.00012 -0.00030 0.00024 -0.00006 2.62444 R26 2.71137 0.00034 0.00039 0.00006 0.00046 2.71183 R27 2.69672 -0.00039 0.00027 -0.00050 -0.00023 2.69649 R28 2.91112 0.00012 -0.00010 0.00026 0.00016 2.91128 R29 2.58527 0.00011 0.00178 -0.00002 0.00177 2.58704 R30 2.53292 -0.00032 -0.00116 0.00006 -0.00109 2.53183 R31 2.92564 -0.00021 -0.00025 -0.00058 -0.00083 2.92481 R32 2.91860 0.00015 0.00029 0.00040 0.00068 2.91929 R33 2.91372 -0.00004 0.00039 -0.00031 0.00008 2.91379 R34 2.05757 0.00002 0.00048 -0.00024 0.00024 2.05781 R35 2.05692 0.00003 0.00003 0.00000 0.00004 2.05696 R36 2.06644 0.00004 0.00001 0.00003 0.00004 2.06648 R37 2.06804 0.00000 0.00013 -0.00006 0.00007 2.06812 R38 2.06186 0.00003 0.00044 -0.00018 0.00025 2.06212 R39 2.06141 0.00003 -0.00014 0.00012 -0.00003 2.06138 R40 2.05799 0.00000 0.00027 -0.00008 0.00019 2.05818 R41 2.06324 0.00006 -0.00015 0.00015 -0.00001 2.06323 R42 2.06570 0.00003 -0.00017 0.00010 -0.00007 2.06562 R43 2.66756 0.00001 0.00002 0.00001 0.00004 2.66759 R44 2.65808 -0.00017 0.00017 -0.00015 0.00001 2.65809 R45 2.69629 -0.00012 -0.00031 -0.00002 -0.00032 2.69596 R46 2.64043 -0.00001 -0.00003 -0.00007 -0.00009 2.64034 R47 2.85092 0.00004 -0.00036 0.00014 -0.00022 2.85070 R48 2.05246 0.00001 0.00003 0.00001 0.00004 2.05250 R49 2.63290 0.00012 -0.00009 0.00021 0.00012 2.63303 R50 2.05160 0.00002 0.00004 0.00000 0.00005 2.05165 R51 2.62692 0.00003 -0.00008 0.00006 -0.00003 2.62689 R52 2.05322 0.00002 0.00005 0.00000 0.00005 2.05327 R53 2.64587 0.00011 0.00006 0.00014 0.00019 2.64607 R54 2.84725 -0.00006 -0.00038 0.00019 -0.00019 2.84706 R55 2.06151 0.00003 -0.00024 0.00019 -0.00004 2.06147 R56 2.06499 0.00001 0.00005 0.00003 0.00009 2.06508 R57 2.06926 0.00004 0.00049 -0.00009 0.00040 2.06967 R58 2.06884 0.00001 0.00006 -0.00008 -0.00002 2.06883 R59 2.05418 0.00012 -0.00028 0.00034 0.00006 2.05424 R60 2.06825 0.00003 0.00005 0.00003 0.00008 2.06833 R61 2.56756 -0.00006 0.00149 -0.00061 0.00090 2.56846 R62 2.51804 0.00064 -0.00061 0.00124 0.00061 2.51865 R63 2.82461 0.00021 -0.00014 0.00025 0.00011 2.82472 R64 2.69692 0.00004 -0.00013 0.00006 -0.00007 2.69685 R65 2.05944 -0.00001 0.00021 -0.00018 0.00003 2.05947 R66 2.05739 0.00000 -0.00004 0.00004 -0.00000 2.05739 R67 2.06859 0.00010 0.00056 -0.00025 0.00031 2.06891 R68 2.65516 0.00054 0.00178 -0.00123 0.00054 2.65570 R69 2.66869 -0.00002 -0.00139 0.00003 -0.00137 2.66732 R70 2.84475 0.00009 -0.00027 -0.00033 -0.00061 2.84415 R71 2.64668 -0.00006 -0.00125 0.00036 -0.00089 2.64579 R72 2.06640 0.00005 0.00068 -0.00070 -0.00002 2.06638 R73 2.05603 -0.00045 -0.00113 0.00188 0.00075 2.05678 R74 2.07020 0.00015 0.00044 -0.00036 0.00007 2.07028 R75 2.05270 0.00008 0.00040 -0.00034 0.00006 2.05276 R76 2.62727 -0.00003 0.00043 0.00055 0.00098 2.62826 R77 2.05167 0.00000 0.00006 -0.00000 0.00005 2.05173 R78 2.63308 0.00007 -0.00073 0.00011 -0.00062 2.63247 R79 2.05248 0.00001 0.00007 -0.00004 0.00004 2.05252 R80 2.64006 -0.00009 0.00068 0.00031 0.00099 2.64105 R81 2.85276 0.00007 -0.00051 0.00026 -0.00025 2.85251 R82 2.07134 0.00007 0.00003 -0.00005 -0.00002 2.07132 R83 2.06415 0.00001 -0.00002 0.00000 -0.00002 2.06413 R84 2.06657 0.00008 0.00054 -0.00007 0.00047 2.06705 A1 1.97511 -0.00010 -0.00107 -0.00051 -0.00160 1.97351 A2 1.95006 -0.00002 0.00199 -0.00073 0.00126 1.95132 A3 2.06511 0.00004 -0.00139 0.00093 -0.00049 2.06462 A4 2.15560 0.00020 0.00290 0.00111 0.00401 2.15961 A5 1.98745 0.00003 -0.00271 -0.00011 -0.00282 1.98462 A6 1.22203 -0.00012 0.00075 -0.00044 0.00034 1.22236 A7 1.98598 -0.00010 0.00046 -0.00057 -0.00015 1.98583 A8 2.16974 0.00016 0.00319 -0.00160 0.00162 2.17136 A9 1.99202 0.00002 -0.00097 0.00077 -0.00017 1.99185 A10 1.93495 -0.00004 -0.00016 0.00132 0.00113 1.93608 A11 2.03901 -0.00011 -0.00354 0.00007 -0.00348 2.03553 A12 1.22733 0.00014 0.00034 0.00042 0.00074 1.22807 A13 2.09147 0.00005 0.00034 -0.00023 0.00012 2.09159 A14 2.03683 -0.00069 0.00125 -0.00061 0.00063 2.03747 A15 2.15038 0.00062 -0.00170 0.00085 -0.00085 2.14952 A16 2.06273 -0.00006 0.00074 -0.00027 0.00046 2.06318 A17 2.14011 0.00012 -0.00085 0.00057 -0.00027 2.13984 A18 2.07980 -0.00006 0.00007 -0.00030 -0.00023 2.07957 A19 2.09024 0.00002 -0.00020 0.00012 -0.00008 2.09016 A20 2.07914 -0.00006 0.00050 -0.00033 0.00017 2.07930 A21 2.11338 0.00004 -0.00032 0.00022 -0.00010 2.11328 A22 2.11117 -0.00002 -0.00014 0.00010 -0.00003 2.11114 A23 2.10609 0.00007 0.00011 -0.00003 0.00008 2.10618 A24 2.06556 -0.00005 0.00001 -0.00007 -0.00006 2.06551 A25 2.06511 -0.00030 0.00061 -0.00072 -0.00011 2.06500 A26 2.10941 0.00014 -0.00043 0.00037 -0.00005 2.10937 A27 2.10857 0.00016 -0.00019 0.00035 0.00016 2.10873 A28 2.06466 -0.00001 0.00022 -0.00006 0.00016 2.06482 A29 2.10765 0.00004 -0.00011 -0.00001 -0.00012 2.10753 A30 2.11087 -0.00003 -0.00012 0.00007 -0.00004 2.11083 A31 2.11375 0.00004 -0.00015 0.00016 0.00001 2.11377 A32 2.07957 -0.00006 0.00043 -0.00025 0.00018 2.07975 A33 2.08961 0.00002 -0.00030 0.00008 -0.00022 2.08939 A34 2.07814 -0.00005 0.00006 -0.00034 -0.00028 2.07786 A35 2.13985 0.00012 -0.00049 0.00030 -0.00019 2.13966 A36 2.06456 -0.00008 0.00043 -0.00001 0.00042 2.06498 A37 2.09167 0.00003 0.00004 0.00002 0.00007 2.09173 A38 2.02484 -0.00081 0.00063 -0.00089 -0.00026 2.02458 A39 2.16589 0.00077 -0.00069 0.00068 -0.00001 2.16588 A40 2.03771 -0.00031 0.00026 -0.00035 -0.00009 2.03762 A41 2.20654 0.00061 -0.00052 0.00078 0.00026 2.20680 A42 2.03878 -0.00030 0.00023 -0.00040 -0.00017 2.03861 A43 2.17475 0.00043 0.00020 0.00083 0.00101 2.17576 A44 2.21103 -0.00031 -0.00027 -0.00043 -0.00073 2.21030 A45 1.89553 -0.00011 0.00036 -0.00050 -0.00009 1.89544 A46 1.91325 0.00010 0.00055 0.00078 0.00132 1.91457 A47 1.94910 -0.00010 -0.00091 -0.00122 -0.00213 1.94698 A48 1.93614 0.00001 -0.00071 0.00090 0.00018 1.93633 A49 1.87243 -0.00007 -0.00092 -0.00006 -0.00098 1.87145 A50 1.87942 -0.00008 0.00248 -0.00125 0.00124 1.88065 A51 1.91111 0.00014 -0.00036 0.00081 0.00045 1.91156 A52 1.94922 0.00002 0.00079 -0.00007 0.00072 1.94994 A53 1.95718 0.00005 -0.00030 0.00039 0.00009 1.95727 A54 1.88378 0.00000 -0.00006 -0.00005 -0.00011 1.88367 A55 1.90504 -0.00004 -0.00037 0.00015 -0.00022 1.90482 A56 1.88063 -0.00002 0.00001 -0.00039 -0.00038 1.88024 A57 1.88524 -0.00001 -0.00008 -0.00007 -0.00014 1.88510 A58 1.88659 -0.00003 0.00023 -0.00003 0.00019 1.88679 A59 1.94693 -0.00011 -0.00092 0.00004 -0.00088 1.94606 A60 1.95978 0.00007 0.00112 -0.00023 0.00088 1.96066 A61 1.87817 0.00005 0.00000 0.00021 0.00021 1.87838 A62 1.88079 -0.00001 -0.00026 0.00001 -0.00025 1.88053 A63 1.90848 0.00003 -0.00019 0.00003 -0.00016 1.90832 A64 1.96884 -0.00002 -0.00158 0.00057 -0.00101 1.96783 A65 1.94150 -0.00002 0.00082 -0.00011 0.00071 1.94221 A66 1.89317 0.00006 0.00091 -0.00019 0.00072 1.89389 A67 1.89472 0.00004 -0.00064 0.00022 -0.00042 1.89431 A68 1.88360 -0.00001 0.00035 -0.00007 0.00029 1.88389 A69 1.87909 -0.00005 0.00022 -0.00048 -0.00027 1.87882 A70 2.11566 0.00012 0.00017 0.00027 0.00044 2.11610 A71 2.05744 -0.00021 -0.00134 0.00011 -0.00123 2.05621 A72 2.10526 0.00009 0.00124 -0.00044 0.00080 2.10606 A73 2.06630 -0.00003 0.00019 -0.00022 -0.00003 2.06626 A74 2.12679 -0.00005 -0.00085 0.00022 -0.00064 2.12615 A75 2.08857 0.00008 0.00056 0.00008 0.00064 2.08921 A76 2.07513 0.00001 0.00029 -0.00011 0.00018 2.07532 A77 2.11269 -0.00003 -0.00029 0.00005 -0.00024 2.11245 A78 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A79 2.09634 0.00001 -0.00002 -0.00003 -0.00005 2.09629 A80 2.08894 -0.00001 0.00017 0.00005 0.00022 2.08916 A81 2.09777 -0.00000 -0.00014 -0.00002 -0.00017 2.09761 A82 2.09557 0.00002 -0.00028 0.00016 -0.00011 2.09546 A83 2.11624 -0.00001 0.00023 -0.00012 0.00011 2.11636 A84 2.07137 -0.00001 0.00004 -0.00004 -0.00000 2.07137 A85 2.06400 -0.00005 -0.00039 -0.00007 -0.00046 2.06354 A86 2.14024 -0.00007 0.00106 -0.00045 0.00062 2.14086 A87 2.07891 0.00012 -0.00067 0.00053 -0.00015 2.07876 A88 1.97260 0.00002 0.00009 -0.00016 -0.00007 1.97253 A89 1.93021 -0.00000 0.00057 -0.00011 0.00046 1.93067 A90 1.93203 -0.00003 -0.00086 0.00024 -0.00062 1.93142 A91 1.88636 -0.00000 0.00032 0.00003 0.00035 1.88671 A92 1.85766 0.00001 -0.00019 0.00024 0.00005 1.85771 A93 1.88117 0.00000 0.00007 -0.00025 -0.00018 1.88099 A94 1.93567 -0.00004 -0.00024 0.00011 -0.00013 1.93554 A95 1.96729 -0.00000 0.00031 -0.00022 0.00010 1.96739 A96 1.92793 0.00002 0.00031 0.00013 0.00044 1.92837 A97 1.87835 0.00001 -0.00024 0.00014 -0.00010 1.87825 A98 1.87515 0.00002 0.00020 0.00004 0.00025 1.87540 A99 1.87581 -0.00002 -0.00037 -0.00020 -0.00057 1.87524 A100 1.93889 -0.00022 -0.00045 -0.00021 -0.00070 1.93819 A101 2.16743 0.00041 0.00044 0.00037 0.00083 2.16826 A102 2.17544 -0.00019 -0.00001 -0.00024 -0.00023 2.17521 A103 2.19428 -0.00027 -0.00043 -0.00171 -0.00219 2.19208 A104 1.57176 0.00005 -0.00029 0.00005 -0.00026 1.57150 A105 2.12973 -0.00003 -0.00076 -0.00034 -0.00113 2.12860 A106 1.59195 0.00020 -0.00086 0.00085 -0.00004 1.59192 A107 2.40752 -0.00032 0.00042 -0.00192 -0.00160 2.40591 A108 2.28370 0.00013 0.00066 0.00108 0.00163 2.28534 A109 2.27455 -0.00033 0.00493 -0.00242 0.00252 2.27707 A110 1.54110 0.00010 0.00016 0.00005 0.00021 1.54131 A111 2.07402 0.00004 -0.00166 0.00188 0.00022 2.07423 A112 1.57065 -0.00002 -0.00052 -0.00001 -0.00049 1.57017 A113 2.52897 -0.00025 0.00492 -0.00149 0.00356 2.53254 A114 2.17508 0.00025 -0.00495 0.00179 -0.00296 2.17212 A115 1.94935 -0.00010 0.00059 -0.00078 -0.00019 1.94916 A116 1.93584 0.00008 0.00037 0.00045 0.00082 1.93667 A117 1.87185 0.00005 -0.00105 0.00098 -0.00007 1.87178 A118 1.92434 0.00003 0.00006 0.00014 0.00020 1.92454 A119 1.87812 -0.00005 -0.00027 -0.00049 -0.00075 1.87737 A120 1.90212 -0.00002 0.00025 -0.00031 -0.00007 1.90205 A121 2.09872 0.00081 0.00197 -0.00287 -0.00088 2.09783 A122 2.06567 -0.00078 -0.00231 0.00238 0.00008 2.06575 A123 2.11764 -0.00003 0.00052 0.00030 0.00080 2.11844 A124 2.13090 0.00062 0.00224 -0.00424 -0.00197 2.12893 A125 2.06281 -0.00011 -0.00054 0.00022 -0.00030 2.06251 A126 2.08884 -0.00051 -0.00185 0.00397 0.00216 2.09100 A127 1.93558 -0.00006 0.00129 -0.00120 0.00009 1.93567 A128 1.96177 -0.00002 -0.00115 0.00026 -0.00088 1.96089 A129 1.92670 0.00015 0.00021 0.00003 0.00025 1.92695 A130 1.88591 0.00005 0.00152 0.00033 0.00185 1.88776 A131 1.87986 -0.00011 -0.00052 0.00098 0.00047 1.88033 A132 1.87086 -0.00000 -0.00142 -0.00034 -0.00175 1.86911 A133 2.07099 0.00003 0.00055 0.00012 0.00067 2.07167 A134 2.11653 0.00003 0.00003 -0.00035 -0.00033 2.11620 A135 2.09565 -0.00006 -0.00057 0.00022 -0.00035 2.09530 A136 2.09787 -0.00010 -0.00054 -0.00004 -0.00058 2.09729 A137 2.08964 0.00009 0.00045 -0.00007 0.00037 2.09001 A138 2.09554 0.00002 0.00008 0.00011 0.00020 2.09574 A139 2.09493 0.00007 0.00045 0.00009 0.00055 2.09548 A140 2.11160 -0.00002 -0.00022 -0.00001 -0.00024 2.11136 A141 2.07659 -0.00005 -0.00023 -0.00009 -0.00031 2.07628 A142 2.06643 0.00004 -0.00019 -0.00023 -0.00043 2.06600 A143 2.12430 -0.00015 -0.00046 0.00001 -0.00045 2.12385 A144 2.09197 0.00011 0.00071 0.00017 0.00087 2.09285 A145 1.96862 -0.00012 -0.00044 -0.00002 -0.00046 1.96816 A146 1.92480 0.00004 0.00066 -0.00011 0.00055 1.92535 A147 1.94418 0.00007 -0.00041 0.00027 -0.00015 1.94403 A148 1.86883 -0.00001 0.00043 -0.00026 0.00017 1.86900 A149 1.86919 0.00000 -0.00075 -0.00003 -0.00078 1.86841 A150 1.88439 0.00001 0.00055 0.00014 0.00069 1.88508 D1 -0.33927 0.00020 -0.00021 0.00218 0.00198 -0.33730 D2 1.94422 0.00004 -0.00188 0.00069 -0.00119 1.94303 D3 2.11311 0.00026 0.00497 0.00171 0.00669 2.11980 D4 -1.88659 0.00010 0.00330 0.00022 0.00353 -1.88306 D5 -2.31996 0.00019 0.00159 0.00112 0.00270 -2.31726 D6 -0.03647 0.00003 -0.00008 -0.00038 -0.00046 -0.03693 D7 -1.78784 0.00007 -0.00288 0.00165 -0.00122 -1.78906 D8 1.34862 0.00004 0.00815 0.00258 0.01074 1.35936 D9 2.11031 0.00015 0.00404 0.00150 0.00553 2.11584 D10 -1.03641 0.00012 0.01506 0.00243 0.01749 -1.01892 D11 0.03723 -0.00003 0.00012 0.00038 0.00051 0.03775 D12 -3.10949 -0.00005 0.01115 0.00131 0.01247 -3.09702 D13 2.14365 -0.00006 -0.00203 -0.00140 -0.00341 2.14024 D14 -1.91571 -0.00010 -0.00125 -0.00010 -0.00132 -1.91703 D15 -0.32631 -0.00006 -0.00726 -0.00004 -0.00732 -0.33363 D16 1.89751 -0.00009 -0.00649 0.00126 -0.00523 1.89228 D17 -2.28324 0.00002 -0.00352 0.00008 -0.00345 -2.28668 D18 -0.05941 -0.00002 -0.00274 0.00138 -0.00136 -0.06077 D19 2.15017 0.00022 0.00666 -0.00321 0.00345 2.15361 D20 -1.14715 0.00010 0.00429 -0.00028 0.00394 -1.14320 D21 -1.75570 -0.00004 0.00203 -0.00313 -0.00106 -1.75676 D22 1.23017 -0.00017 -0.00033 -0.00020 -0.00057 1.22960 D23 0.06055 -0.00000 0.00285 -0.00145 0.00139 0.06195 D24 3.04643 -0.00012 0.00048 0.00148 0.00189 3.04832 D25 3.03076 -0.00003 -0.00123 -0.00014 -0.00137 3.02938 D26 -0.07501 0.00005 0.00034 -0.00020 0.00014 -0.07487 D27 -0.01227 0.00012 0.00007 -0.00030 -0.00023 -0.01249 D28 -3.11803 0.00020 0.00164 -0.00035 0.00128 -3.11675 D29 0.03887 -0.00013 -0.00284 0.00058 -0.00226 0.03661 D30 -3.08290 -0.00013 -0.00125 -0.00072 -0.00197 -3.08488 D31 3.07519 -0.00037 -0.00404 0.00065 -0.00339 3.07180 D32 -0.04658 -0.00036 -0.00245 -0.00066 -0.00311 -0.04969 D33 1.29881 -0.00025 -0.00697 0.00351 -0.00344 1.29537 D34 -0.74013 -0.00001 -0.00505 0.00564 0.00057 -0.73956 D35 -1.74058 -0.00006 -0.00575 0.00342 -0.00232 -1.74289 D36 2.50367 0.00018 -0.00384 0.00555 0.00170 2.50537 D37 -3.12226 -0.00001 0.00082 0.00020 0.00102 -3.12123 D38 0.05023 0.00004 0.00164 -0.00010 0.00154 0.05177 D39 0.05550 0.00007 0.00239 0.00014 0.00253 0.05803 D40 -3.05520 0.00012 0.00321 -0.00016 0.00305 -3.05215 D41 3.12230 -0.00005 -0.00144 0.00036 -0.00108 3.12122 D42 0.00984 -0.00006 -0.00091 -0.00002 -0.00093 0.00891 D43 0.01203 0.00001 -0.00061 0.00005 -0.00056 0.01147 D44 -3.10044 -0.00000 -0.00008 -0.00033 -0.00040 -3.10084 D45 3.08371 -0.00002 -0.00224 0.00098 -0.00126 3.08245 D46 -0.04336 -0.00002 -0.00175 0.00045 -0.00131 -0.04466 D47 -0.02951 -0.00003 -0.00172 0.00062 -0.00110 -0.03061 D48 3.12661 -0.00003 -0.00123 0.00008 -0.00115 3.12546 D49 0.01203 -0.00001 0.00059 -0.00022 0.00037 0.01240 D50 -3.12455 -0.00004 0.00185 -0.00196 -0.00011 -3.12466 D51 3.13910 -0.00001 0.00009 0.00032 0.00041 3.13952 D52 0.00252 -0.00004 0.00136 -0.00142 -0.00006 0.00246 D53 0.01840 0.00011 0.00359 -0.00072 0.00286 0.02127 D54 -3.14106 0.00012 0.00215 0.00046 0.00261 -3.13845 D55 -3.10830 0.00011 0.00408 -0.00127 0.00282 -3.10548 D56 0.01543 0.00012 0.00264 -0.00008 0.00256 0.01799 D57 -3.13790 0.00003 -0.00187 0.00144 -0.00043 -3.13833 D58 -0.02036 -0.00005 -0.00304 0.00110 -0.00195 -0.02231 D59 0.00883 0.00000 -0.00057 -0.00035 -0.00092 0.00792 D60 3.12637 -0.00008 -0.00175 -0.00069 -0.00244 3.12393 D61 -3.08201 0.00018 0.00051 0.00251 0.00302 -3.07899 D62 0.02048 0.00006 0.00062 0.00078 0.00140 0.02188 D63 0.03587 0.00010 -0.00064 0.00217 0.00153 0.03739 D64 3.13836 -0.00002 -0.00054 0.00044 -0.00010 3.13826 D65 -0.00195 0.00002 0.00352 -0.00230 0.00122 -0.00073 D66 -3.10272 0.00030 0.00368 0.00258 0.00626 -3.09645 D67 3.10083 -0.00009 0.00361 -0.00402 -0.00041 3.10042 D68 0.00006 0.00018 0.00377 0.00086 0.00464 0.00470 D69 3.10624 -0.00011 -0.00656 0.00318 -0.00338 3.10286 D70 -0.01553 -0.00011 -0.00497 0.00188 -0.00309 -0.01862 D71 -0.07966 -0.00046 -0.00670 -0.00216 -0.00886 -0.08852 D72 3.08176 -0.00045 -0.00511 -0.00347 -0.00858 3.07318 D73 1.20363 -0.00036 -0.01164 0.00421 -0.00743 1.19620 D74 -0.80365 -0.00025 -0.01487 0.00431 -0.01057 -0.81423 D75 -1.89520 -0.00005 -0.01149 0.00934 -0.00214 -1.89734 D76 2.38070 0.00007 -0.01472 0.00944 -0.00529 2.37541 D77 -2.28851 -0.00001 -0.00137 0.00317 0.00180 -2.28671 D78 1.92198 0.00007 -0.00001 0.00350 0.00349 1.92548 D79 -0.21521 -0.00004 0.00161 0.00268 0.00428 -0.21093 D80 0.77974 -0.00002 0.00438 0.00132 0.00570 0.78544 D81 -1.29295 0.00006 0.00573 0.00165 0.00739 -1.28556 D82 2.85304 -0.00005 0.00735 0.00083 0.00818 2.86122 D83 3.13119 -0.00006 0.00500 -0.00107 0.00395 3.13514 D84 -0.82072 -0.00039 0.00364 -0.00349 0.00016 -0.82056 D85 0.05164 -0.00004 0.00017 0.00051 0.00069 0.05232 D86 2.38291 -0.00037 -0.00119 -0.00192 -0.00310 2.37981 D87 -3.12976 0.00003 -0.00511 0.00102 -0.00409 -3.13385 D88 0.01638 0.00005 -0.01493 0.00021 -0.01470 0.00168 D89 -0.05185 0.00004 -0.00012 -0.00054 -0.00067 -0.05252 D90 3.09429 0.00007 -0.00995 -0.00135 -0.01127 3.08301 D91 0.93868 0.00005 0.00159 0.00263 0.00423 0.94291 D92 -1.20598 0.00005 0.00171 0.00220 0.00391 -1.20207 D93 3.00277 0.00004 0.00202 0.00208 0.00411 3.00688 D94 3.05817 -0.00005 0.00025 0.00157 0.00182 3.06000 D95 0.91351 -0.00005 0.00037 0.00114 0.00151 0.91502 D96 -1.16092 -0.00007 0.00069 0.00102 0.00171 -1.15922 D97 -1.16935 0.00003 0.00064 0.00184 0.00248 -1.16687 D98 2.96918 0.00003 0.00076 0.00141 0.00217 2.97134 D99 0.89475 0.00001 0.00107 0.00129 0.00236 0.89711 D100 3.11373 -0.00001 0.00723 -0.00197 0.00527 3.11899 D101 1.05221 0.00001 0.00762 -0.00222 0.00540 1.05761 D102 -1.09716 -0.00000 0.00773 -0.00212 0.00561 -1.09155 D103 1.01691 -0.00003 0.00769 -0.00216 0.00552 1.02244 D104 -1.04460 -0.00001 0.00808 -0.00242 0.00566 -1.03894 D105 3.08921 -0.00002 0.00818 -0.00231 0.00587 3.09508 D106 -1.01800 0.00003 0.00544 -0.00108 0.00437 -1.01363 D107 -3.07951 0.00005 0.00583 -0.00134 0.00450 -3.07501 D108 1.05430 0.00004 0.00594 -0.00123 0.00471 1.05901 D109 1.21432 -0.00005 0.01236 -0.00490 0.00746 1.22178 D110 -0.91966 -0.00007 0.01374 -0.00553 0.00821 -0.91145 D111 -2.98321 -0.00003 0.01243 -0.00476 0.00767 -2.97554 D112 -2.97528 0.00003 0.01417 -0.00421 0.00996 -2.96532 D113 1.17393 0.00001 0.01554 -0.00483 0.01071 1.18464 D114 -0.88962 0.00004 0.01423 -0.00406 0.01017 -0.87945 D115 -0.94479 -0.00002 0.01425 -0.00453 0.00972 -0.93506 D116 -3.07877 -0.00005 0.01563 -0.00516 0.01047 -3.06830 D117 1.14087 -0.00001 0.01432 -0.00439 0.00994 1.15081 D118 0.07836 -0.00001 -0.00117 0.00056 -0.00062 0.07774 D119 -3.00354 0.00001 0.00088 -0.00093 -0.00005 -3.00360 D120 3.11511 0.00001 -0.00028 -0.00014 -0.00042 3.11469 D121 0.03321 0.00003 0.00177 -0.00163 0.00014 0.03336 D122 -0.06769 0.00002 0.00123 -0.00070 0.00052 -0.06717 D123 3.08224 0.00004 0.00189 -0.00178 0.00011 3.08235 D124 -3.10159 0.00001 0.00046 -0.00002 0.00044 -3.10115 D125 0.04834 0.00004 0.00113 -0.00110 0.00003 0.04837 D126 -1.53943 0.00012 -0.00444 0.00107 -0.00338 -1.54281 D127 1.59538 0.00008 0.01013 0.00230 0.01244 1.60782 D128 1.49798 0.00014 -0.00362 0.00043 -0.00321 1.49477 D129 -1.65040 0.00010 0.01095 0.00165 0.01261 -1.63779 D130 3.12496 0.00001 0.00005 -0.00029 -0.00024 3.12472 D131 -0.03660 0.00001 0.00050 -0.00020 0.00031 -0.03629 D132 -0.07498 -0.00002 -0.00201 0.00117 -0.00084 -0.07582 D133 3.04665 -0.00002 -0.00155 0.00126 -0.00029 3.04636 D134 -0.77267 -0.00003 0.01042 -0.00247 0.00795 -0.76472 D135 -2.89018 -0.00004 0.00953 -0.00232 0.00721 -2.88297 D136 1.30928 -0.00001 0.00963 -0.00210 0.00753 1.31681 D137 2.42936 -0.00000 0.01250 -0.00396 0.00854 2.43790 D138 0.31185 -0.00001 0.01162 -0.00382 0.00780 0.31965 D139 -1.77188 0.00001 0.01171 -0.00359 0.00812 -1.76375 D140 -3.13878 -0.00000 -0.00022 0.00023 0.00000 -3.13877 D141 -0.01429 0.00001 0.00011 0.00001 0.00012 -0.01417 D142 -0.01738 -0.00000 0.00024 0.00032 0.00056 -0.01682 D143 3.10711 0.00001 0.00058 0.00010 0.00068 3.10779 D144 -3.11620 -0.00002 -0.00055 0.00040 -0.00015 -3.11635 D145 0.02542 -0.00001 -0.00007 -0.00016 -0.00023 0.02518 D146 0.00828 -0.00001 -0.00021 0.00018 -0.00003 0.00825 D147 -3.13329 0.00001 0.00027 -0.00038 -0.00011 -3.13341 D148 0.01508 -0.00001 -0.00059 0.00049 -0.00009 0.01499 D149 -3.13455 -0.00003 -0.00122 0.00153 0.00031 -3.13424 D150 -3.12649 0.00000 -0.00012 -0.00006 -0.00017 -3.12666 D151 0.00707 -0.00002 -0.00075 0.00098 0.00023 0.00730 D152 2.09512 0.00003 0.00550 0.00581 0.01130 2.10642 D153 -0.01230 0.00004 0.00576 0.00570 0.01146 -0.00085 D154 -2.11099 0.00005 0.00580 0.00601 0.01181 -2.09917 D155 -1.03807 0.00006 0.00616 0.00472 0.01089 -1.02718 D156 3.13770 0.00007 0.00642 0.00462 0.01104 -3.13445 D157 1.03901 0.00008 0.00647 0.00493 0.01139 1.05041 D158 0.08625 -0.00001 0.00403 -0.00207 0.00194 0.08819 D159 2.46465 -0.00033 0.00948 -0.00408 0.00539 2.47004 D160 -3.11051 -0.00001 0.00368 -0.00358 0.00007 -3.11044 D161 -0.73212 -0.00033 0.00913 -0.00559 0.00352 -0.72860 D162 -0.08721 0.00000 -0.00400 0.00207 -0.00191 -0.08913 D163 -3.12022 0.00015 -0.00330 0.00040 -0.00303 -3.12325 D164 3.10986 -0.00002 -0.00368 0.00356 -0.00008 3.10978 D165 0.07685 0.00013 -0.00297 0.00189 -0.00119 0.07566 D166 2.42250 0.00000 0.00091 0.00092 0.00185 2.42434 D167 0.26826 -0.00002 0.00015 0.00097 0.00112 0.26938 D168 -1.80696 -0.00008 0.00028 0.00050 0.00078 -1.80617 D169 -0.78168 0.00000 0.00051 -0.00078 -0.00028 -0.78196 D170 -2.93592 -0.00002 -0.00026 -0.00074 -0.00100 -2.93692 D171 1.27205 -0.00008 -0.00013 -0.00120 -0.00134 1.27071 D172 1.43136 0.00012 0.00595 -0.00691 -0.00097 1.43039 D173 -1.65932 0.00020 0.00193 -0.00282 -0.00088 -1.66021 D174 -1.89983 -0.00007 0.00361 -0.00357 0.00003 -1.89981 D175 1.29267 0.00002 -0.00041 0.00052 0.00011 1.29278 D176 -0.04658 0.00015 -0.00507 -0.00038 -0.00560 -0.05218 D177 3.13318 0.00014 -0.00371 0.00118 -0.00251 3.13068 D178 3.04256 0.00004 -0.00103 -0.00454 -0.00571 3.03685 D179 -0.06086 0.00004 0.00033 -0.00298 -0.00262 -0.06348 D180 -3.13426 -0.00008 0.00359 -0.00200 0.00151 -3.13275 D181 0.04066 -0.00006 0.00184 0.00004 0.00184 0.04251 D182 0.05882 -0.00002 -0.00055 0.00223 0.00165 0.06047 D183 -3.04944 -0.00001 -0.00230 0.00427 0.00198 -3.04746 D184 2.53051 0.00011 0.10818 0.00218 0.11036 2.64087 D185 0.41726 0.00011 0.10610 0.00243 0.10853 0.52579 D186 -1.67058 0.00003 0.10851 0.00266 0.11117 -1.55941 D187 -0.64981 0.00012 0.10665 0.00052 0.10717 -0.54264 D188 -2.76306 0.00012 0.10458 0.00077 0.10534 -2.65772 D189 1.43229 0.00004 0.10698 0.00099 0.10798 1.54027 D190 -3.12421 -0.00002 -0.00053 0.00085 0.00037 -3.12383 D191 0.02148 -0.00002 -0.00036 0.00191 0.00157 0.02305 D192 0.05461 -0.00005 0.00107 0.00255 0.00348 0.05809 D193 -3.08289 -0.00005 0.00123 0.00361 0.00468 -3.07821 D194 -3.14011 -0.00000 -0.00026 -0.00016 -0.00041 -3.14052 D195 0.01892 -0.00001 0.00054 -0.00015 0.00037 0.01929 D196 0.00563 -0.00001 -0.00009 0.00092 0.00080 0.00643 D197 -3.11852 -0.00001 0.00071 0.00093 0.00158 -3.11695 D198 3.10770 -0.00000 0.00004 -0.00091 -0.00085 3.10685 D199 -0.02113 0.00002 -0.00077 -0.00063 -0.00138 -0.02251 D200 -0.01648 -0.00001 0.00084 -0.00090 -0.00006 -0.01655 D201 3.13787 0.00001 0.00003 -0.00061 -0.00059 3.13728 D202 -0.01702 -0.00001 0.00076 -0.00038 0.00039 -0.01663 D203 3.09187 -0.00003 0.00244 -0.00239 0.00004 3.09191 D204 3.13720 0.00001 -0.00005 -0.00010 -0.00014 3.13706 D205 -0.03709 -0.00001 0.00162 -0.00211 -0.00049 -0.03758 D206 -1.27241 -0.00001 0.00902 0.00214 0.01115 -1.26126 D207 2.92229 0.00004 0.00829 0.00256 0.01085 2.93314 D208 0.83022 -0.00004 0.00744 0.00228 0.00971 0.83993 D209 1.90300 0.00000 0.00728 0.00422 0.01151 1.91451 D210 -0.18549 0.00006 0.00655 0.00464 0.01121 -0.17428 D211 -2.27756 -0.00003 0.00570 0.00436 0.01007 -2.26749 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.205231 0.001800 NO RMS Displacement 0.025398 0.001200 NO Predicted change in Energy=-5.325184D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:48:59 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.03D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.216439 -0.096938 -1.087636 2 13 0 2.498046 -0.020843 0.940596 3 6 0 -1.202243 2.433439 0.118878 4 6 0 -2.330587 3.222912 0.289629 5 1 0 -3.275466 2.730531 0.481309 6 6 0 -2.298473 4.622819 0.179801 7 1 0 -3.205169 5.196615 0.341102 8 6 0 -1.123980 5.238194 -0.167374 9 1 0 -1.070344 6.316650 -0.279055 10 6 0 0.043765 4.475880 -0.424115 11 6 0 1.211652 5.157497 -0.850236 12 1 0 1.169160 6.237538 -0.951864 13 6 0 2.362106 4.468074 -1.131326 14 1 0 3.260022 4.984087 -1.454940 15 6 0 2.381791 3.073061 -0.966437 16 1 0 3.308716 2.536452 -1.132601 17 6 0 1.269095 2.353019 -0.551467 18 6 0 0.038833 3.037225 -0.272807 19 6 0 -2.166734 0.470196 1.201586 20 6 0 -2.112118 0.850192 2.693571 21 6 0 -2.021311 -0.432132 3.555491 22 1 0 -1.190419 -1.065765 3.249013 23 1 0 -2.941985 -1.012077 3.526417 24 1 0 -1.844919 -0.129580 4.591427 25 6 0 -3.384617 1.607776 3.133209 26 1 0 -3.296989 1.828497 4.201532 27 1 0 -4.280149 1.000029 2.993789 28 1 0 -3.505621 2.555456 2.606726 29 6 0 -0.869196 1.710372 2.998091 30 1 0 -0.933557 2.709825 2.570091 31 1 0 0.042071 1.233769 2.631348 32 1 0 -0.775840 1.813776 4.082258 33 6 0 -3.841100 -1.408856 1.232635 34 6 0 -5.199940 -1.029861 1.283775 35 6 0 -6.121129 -1.931216 1.823365 36 1 0 -7.166439 -1.642002 1.881410 37 6 0 -5.720633 -3.191830 2.261369 38 1 0 -6.449632 -3.881399 2.675821 39 6 0 -4.387789 -3.569557 2.146465 40 1 0 -4.073363 -4.559810 2.464448 41 6 0 -3.427118 -2.694825 1.624334 42 6 0 -5.683435 0.277045 0.705954 43 1 0 -5.033689 1.118264 0.951322 44 1 0 -6.688956 0.508415 1.065944 45 1 0 -5.723492 0.224943 -0.387293 46 6 0 -1.997832 -3.158023 1.512844 47 1 0 -1.602200 -3.443321 2.492952 48 1 0 -1.340376 -2.396150 1.101755 49 1 0 -1.929256 -4.036010 0.862926 50 6 0 2.111111 0.251068 -1.343667 51 53 0 -3.646904 1.225855 -2.675092 52 53 0 -1.073115 -2.044050 -2.183194 53 53 0 1.557222 -1.752655 2.485634 54 53 0 4.210427 1.472545 2.014700 55 7 0 -1.383008 1.027205 0.227072 56 7 0 -2.916137 -0.493003 0.648710 57 7 0 1.461739 0.950130 -0.375692 58 7 0 2.908320 -0.675324 -0.812021 59 6 0 1.896105 0.446705 -2.809904 60 1 0 2.835210 0.416458 -3.362067 61 1 0 1.373459 1.381506 -3.005620 62 1 0 1.279109 -0.386558 -3.161493 63 6 0 3.738905 -1.555910 -1.567893 64 6 0 3.421966 -2.921990 -1.659241 65 6 0 2.252943 -3.519950 -0.923695 66 6 0 4.258507 -3.745051 -2.422807 67 1 0 4.012121 -4.799168 -2.512945 68 6 0 5.389409 -3.237689 -3.053684 69 1 0 6.025370 -3.891710 -3.642421 70 6 0 5.715683 -1.891073 -2.909684 71 1 0 6.615136 -1.496562 -3.373430 72 6 0 4.907711 -1.031411 -2.160417 73 6 0 5.317418 0.408415 -1.966552 74 1 0 4.677538 1.109069 -2.515250 75 1 0 6.339325 0.562789 -2.320064 76 1 0 5.277378 0.695953 -0.911947 77 1 0 1.856621 -4.386687 -1.459789 78 1 0 1.442371 -2.806886 -0.785374 79 1 0 2.559972 -3.855733 0.072898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544923 0.0340850 0.0328924 Leave Link 202 at Sun Oct 29 07:48:59 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.7627382140 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2601350495 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.5026031645 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:48:59 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29154 LenP2D= 85320. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 777 780 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:49:02 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:49:02 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000776 -0.003609 0.001060 Ang= 0.44 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97818950213 Leave Link 401 at Sun Oct 29 07:49:11 2023, MaxMem= 1073741824 cpu: 66.9 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27973976662 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27973976662 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 GapD= 0.543 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.48D-04 MaxDP=1.18D-02 OVMax= 1.40D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -2029.28276809938 Delta-E= -0.003028332762 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28276809938 IErMin= 2 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.813D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.812D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.62D-03 DE=-3.03D-03 OVMax= 1.81D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.04D+00 E= -2029.28280439403 Delta-E= -0.000036294651 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28280439403 IErMin= 3 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.554D+00 0.490D+00 Coeff: -0.436D-01 0.554D+00 0.490D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=4.42D-04 DE=-3.63D-05 OVMax= 8.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28284352678 Delta-E= -0.000039132753 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28284352678 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 2.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=4.42D-04 DE=-3.91D-05 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -2029.28285564819 Delta-E= -0.000012121407 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28285564819 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 2.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.385D+00 0.615D+00 Coeff-En: 0.207D+00 0.793D+00 Coeff: 0.385D+00 0.615D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.07D-03 DE=-1.21D-05 OVMax= 2.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 9.99D-01 E= -2029.28284749253 Delta-E= 0.000008155662 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28285564819 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: -0.229D-02 0.555D+00 0.448D+00 Coeff-En: 0.000D+00 0.574D+00 0.426D+00 Coeff: -0.102D-02 0.565D+00 0.436D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=5.94D-04 DE= 8.16D-06 OVMax= 1.32D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.01D+00 4.73D-01 E= -2029.28287056218 Delta-E= -0.000023069652 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28287056218 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.380D+00 0.293D+00 0.332D+00 Coeff: -0.434D-02 0.380D+00 0.293D+00 0.332D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=5.40D-05 DE=-2.31D-05 OVMax= 1.21D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.01D+00 4.50D-01 3.98D-01 E= -2029.28287083965 Delta-E= -0.000000277464 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28287083965 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.206D+00 0.158D+00 0.192D+00 0.446D+00 Coeff: -0.245D-02 0.206D+00 0.158D+00 0.192D+00 0.446D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=8.08D-06 DE=-2.77D-07 OVMax= 1.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.98D-08 CP: 1.00D+00 1.01D+00 4.50D-01 4.15D-01 8.83D-01 E= -2029.28287084175 Delta-E= -0.000000002104 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28287084175 IErMin= 6 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-03 0.491D-01 0.375D-01 0.513D-01 0.280D+00 0.583D+00 Coeff: -0.616D-03 0.491D-01 0.375D-01 0.513D-01 0.280D+00 0.583D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=2.74D-06 DE=-2.10D-09 OVMax= 4.55D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.01D+00 4.50D-01 4.18D-01 9.13D-01 CP: 7.48D-01 E= -2029.28287084204 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28287084204 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04 0.468D-02 0.346D-02 0.785D-02 0.116D+00 0.353D+00 Coeff-Com: 0.516D+00 Coeff: -0.760D-04 0.468D-02 0.346D-02 0.785D-02 0.116D+00 0.353D+00 Coeff: 0.516D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=6.55D-07 DE=-2.86D-10 OVMax= 1.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.01D+00 4.50D-01 4.17D-01 9.22D-01 CP: 7.91D-01 6.86D-01 E= -2029.28287084211 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28287084211 IErMin= 8 ErrMin= 4.17D-08 ErrMax= 4.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 4.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-04-0.356D-02-0.280D-02-0.198D-02 0.306D-01 0.129D+00 Coeff-Com: 0.287D+00 0.562D+00 Coeff: 0.349D-04-0.356D-02-0.280D-02-0.198D-02 0.306D-01 0.129D+00 Coeff: 0.287D+00 0.562D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=1.91D-07 DE=-7.64D-11 OVMax= 4.49D-07 SCF Done: E(RB3LYP) = -2029.28287084 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0225 KE= 1.984606809386D+03 PE=-1.577093542273D+04 EE= 6.229543139335D+03 Leave Link 502 at Sun Oct 29 07:52:44 2023, MaxMem= 1073741824 cpu: 1704.9 elap: 213.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29154 LenP2D= 85320. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:52:46 2023, MaxMem= 1073741824 cpu: 16.1 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:52:46 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:54:15 2023, MaxMem= 1073741824 cpu: 704.9 elap: 88.3 (Enter /opt/g16/l716.exe) Dipole =-4.51021313D-01 7.81861646D-01 4.67368129D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000278107 -0.000351146 0.000242986 2 13 -0.000264565 -0.000132427 0.000253445 3 6 0.000059478 -0.000168952 -0.000141100 4 6 -0.000066237 0.000112823 -0.000051398 5 1 0.000071905 -0.000071312 -0.000003365 6 6 0.000096531 -0.000039067 0.000015114 7 1 0.000019088 -0.000008796 -0.000003408 8 6 0.000078246 0.000083883 0.000000341 9 1 -0.000009429 -0.000016531 -0.000006672 10 6 -0.000085683 -0.000080807 -0.000001845 11 6 0.000088385 0.000055112 0.000017111 12 1 0.000000785 -0.000020277 0.000002303 13 6 -0.000172385 -0.000094240 0.000000219 14 1 -0.000001881 0.000002487 0.000022030 15 6 -0.000048552 0.000134573 0.000105060 16 1 -0.000028698 -0.000071748 -0.000061067 17 6 0.000337783 -0.000236634 0.000068735 18 6 -0.000042821 -0.000101387 -0.000066876 19 6 0.000061262 0.000387251 0.000308755 20 6 -0.000271224 -0.000115009 -0.000027682 21 6 -0.000080385 0.000044055 0.000029839 22 1 0.000001199 0.000025642 0.000009952 23 1 -0.000028274 -0.000030941 -0.000005893 24 1 -0.000012729 0.000004875 -0.000027665 25 6 0.000205051 -0.000046565 -0.000009374 26 1 -0.000037077 -0.000031454 0.000011273 27 1 -0.000041509 -0.000009025 0.000021875 28 1 -0.000030024 0.000016441 -0.000006987 29 6 0.000056662 0.000029284 0.000064941 30 1 -0.000009994 -0.000035174 -0.000018888 31 1 0.000007800 -0.000126321 -0.000061574 32 1 0.000009689 0.000031714 -0.000043552 33 6 0.000087072 -0.000178447 0.000202742 34 6 -0.000031003 -0.000038880 0.000007978 35 6 0.000004793 0.000053474 -0.000025940 36 1 -0.000000792 0.000005774 0.000006033 37 6 0.000034095 -0.000060075 -0.000003068 38 1 -0.000002096 0.000004597 -0.000011214 39 6 0.000047390 0.000015195 -0.000060699 40 1 -0.000023899 0.000009600 -0.000011945 41 6 0.000023339 0.000116819 0.000014967 42 6 0.000004480 0.000078749 0.000092765 43 1 0.000014249 0.000021714 -0.000039053 44 1 0.000007315 -0.000032194 0.000016456 45 1 0.000000344 0.000019473 -0.000058314 46 6 -0.000072306 0.000003322 -0.000131029 47 1 0.000028085 -0.000038538 0.000003088 48 1 -0.000161019 0.000156964 -0.000015555 49 1 0.000009421 0.000049726 0.000066069 50 6 0.000733955 0.000741162 -0.000381726 51 53 -0.000093318 0.000044184 0.000022394 52 53 0.000267638 0.000052036 -0.000019268 53 53 0.000127561 0.000155688 -0.000101296 54 53 0.000029458 -0.000054271 -0.000026940 55 7 -0.000062221 0.000106995 -0.000159627 56 7 -0.000280885 0.000096104 -0.000174611 57 7 -0.000514733 0.000021351 0.000225737 58 7 -0.000003019 -0.000351764 0.000018481 59 6 0.000035884 -0.000078523 0.000134923 60 1 0.000035573 0.000005693 -0.000046713 61 1 0.000038867 0.000004682 -0.000017735 62 1 -0.000098204 0.000021434 0.000031517 63 6 -0.000107947 0.000110071 -0.000312995 64 6 -0.000102478 -0.000250497 0.000087548 65 6 0.000213309 0.000096294 0.000083233 66 6 -0.000087815 -0.000013682 0.000047991 67 1 -0.000012357 0.000001307 -0.000002561 68 6 0.000044876 -0.000077963 -0.000055242 69 1 0.000027416 -0.000012412 -0.000005316 70 6 0.000079898 0.000168538 -0.000021237 71 1 0.000009628 0.000014942 -0.000012303 72 6 -0.000207741 -0.000084783 0.000172630 73 6 -0.000022341 0.000079215 -0.000191850 74 1 -0.000028573 0.000029999 0.000049358 75 1 0.000005310 0.000005704 0.000021947 76 1 -0.000002082 -0.000010567 0.000070104 77 1 -0.000098823 0.000113403 -0.000055732 78 1 -0.000154780 -0.000185103 -0.000042989 79 1 0.000117969 -0.000076836 -0.000027634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741162 RMS 0.000130642 Leave Link 716 at Sun Oct 29 07:54:15 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645232 RMS 0.000121203 Search for a local minimum. Step number 37 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12120D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -4.60D-05 DEPred=-5.33D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.8541D+00 8.2807D-01 Trust test= 8.65D-01 RLast= 2.76D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00058 0.00185 0.00240 0.00289 0.00320 Eigenvalues --- 0.00406 0.00517 0.00890 0.00946 0.01077 Eigenvalues --- 0.01304 0.01409 0.01479 0.01503 0.01528 Eigenvalues --- 0.01541 0.01563 0.01600 0.01651 0.01666 Eigenvalues --- 0.01711 0.01779 0.01826 0.01845 0.01890 Eigenvalues --- 0.01931 0.01953 0.01992 0.02015 0.02024 Eigenvalues --- 0.02039 0.02077 0.02086 0.02104 0.02105 Eigenvalues --- 0.02112 0.02124 0.02129 0.02142 0.02151 Eigenvalues --- 0.02154 0.02165 0.02211 0.02254 0.02279 Eigenvalues --- 0.02315 0.02400 0.03029 0.03208 0.04018 Eigenvalues --- 0.04285 0.04416 0.05111 0.05205 0.05257 Eigenvalues --- 0.05291 0.05579 0.05758 0.05791 0.05814 Eigenvalues --- 0.05856 0.06003 0.06212 0.06506 0.07072 Eigenvalues --- 0.07118 0.07151 0.07200 0.07337 0.07353 Eigenvalues --- 0.07360 0.07396 0.07401 0.07877 0.08141 Eigenvalues --- 0.08599 0.08790 0.08899 0.09112 0.10159 Eigenvalues --- 0.11522 0.12744 0.13447 0.14025 0.14655 Eigenvalues --- 0.14857 0.15454 0.15747 0.15921 0.15955 Eigenvalues --- 0.15966 0.15980 0.15986 0.15988 0.15991 Eigenvalues --- 0.15993 0.15996 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16011 0.16016 0.16020 0.16032 0.16047 Eigenvalues --- 0.16068 0.16080 0.16112 0.16145 0.16184 Eigenvalues --- 0.16259 0.16337 0.16661 0.18272 0.18742 Eigenvalues --- 0.19625 0.19883 0.20727 0.22044 0.22065 Eigenvalues --- 0.22110 0.22146 0.22729 0.23394 0.23443 Eigenvalues --- 0.23475 0.23870 0.24075 0.24609 0.24720 Eigenvalues --- 0.24829 0.24906 0.25043 0.25157 0.25367 Eigenvalues --- 0.25591 0.25686 0.25995 0.27445 0.28065 Eigenvalues --- 0.28759 0.28859 0.29449 0.31666 0.32098 Eigenvalues --- 0.32473 0.32771 0.32931 0.32939 0.33084 Eigenvalues --- 0.33150 0.33300 0.33366 0.33398 0.33537 Eigenvalues --- 0.33575 0.33704 0.33803 0.33834 0.33892 Eigenvalues --- 0.33933 0.33953 0.33959 0.33988 0.34005 Eigenvalues --- 0.34027 0.34057 0.34060 0.34119 0.34168 Eigenvalues --- 0.34296 0.34432 0.34632 0.34785 0.34819 Eigenvalues --- 0.34820 0.34823 0.34845 0.34943 0.34974 Eigenvalues --- 0.34983 0.34987 0.35048 0.35077 0.35342 Eigenvalues --- 0.35626 0.37052 0.37301 0.37584 0.38269 Eigenvalues --- 0.39194 0.39803 0.40317 0.40371 0.40763 Eigenvalues --- 0.41222 0.41291 0.41371 0.41641 0.42228 Eigenvalues --- 0.42350 0.42572 0.42878 0.43091 0.44997 Eigenvalues --- 0.45197 0.45245 0.45384 0.45956 0.46117 Eigenvalues --- 0.46298 0.46375 0.46503 0.49082 0.49984 Eigenvalues --- 0.50091 0.53786 0.55450 0.65292 0.77230 Eigenvalues --- 2.65687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.47282100D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.60D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6383760896D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.94D-07 Info= 0 Equed=N FErr= 3.21D-10 BErr= 7.35D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.17D-07 Info= 0 Equed=N FErr= 2.86D-10 BErr= 4.39D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.14D-07 Info= 0 Equed=N FErr= 2.11D-10 BErr= 9.64D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.49D-05 Info= 0 Equed=N FErr= 2.10D-12 BErr= 7.07D-17 RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76088 0.28307 0.10288 0.01089 -0.57142 RFO-DIIS coefs: 0.33932 0.07438 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01448991 RMS(Int)= 0.00027171 Iteration 2 RMS(Cart)= 0.00029376 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001149 ITry= 1 IFail=0 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74920 -0.00000 0.00001 0.00000 0.00002 4.74922 R2 4.74268 -0.00019 -0.00060 -0.00039 -0.00098 4.74170 R3 3.62845 0.00038 -0.00126 0.00122 -0.00004 3.62841 R4 3.61592 -0.00016 0.00103 -0.00081 0.00022 3.61615 R5 4.73242 -0.00000 -0.00003 0.00000 -0.00003 4.73239 R6 4.74925 -0.00003 0.00013 -0.00020 -0.00007 4.74918 R7 3.65912 -0.00004 -0.00077 0.00020 -0.00056 3.65855 R8 3.61937 -0.00017 0.00122 -0.00135 -0.00014 3.61923 R9 2.62229 0.00004 -0.00001 0.00007 0.00006 2.62235 R10 2.71111 0.00002 -0.00008 -0.00018 -0.00026 2.71085 R11 2.68705 -0.00028 -0.00016 -0.00034 -0.00050 2.68656 R12 2.04578 0.00010 0.00003 0.00007 0.00011 2.04588 R13 2.65426 -0.00010 0.00002 -0.00010 -0.00009 2.65418 R14 2.05047 0.00001 -0.00001 0.00001 0.00000 2.05047 R15 2.59013 0.00002 0.00002 0.00005 0.00006 2.59020 R16 2.05139 -0.00002 0.00002 -0.00005 -0.00003 2.05136 R17 2.67959 0.00016 -0.00006 0.00019 0.00013 2.67973 R18 2.67924 0.00005 -0.00002 0.00003 0.00001 2.67925 R19 2.73368 0.00008 -0.00007 0.00010 0.00002 2.73370 R20 2.05157 -0.00002 0.00001 -0.00005 -0.00004 2.05153 R21 2.58959 0.00009 -0.00004 0.00014 0.00010 2.58968 R22 2.05037 0.00001 0.00001 -0.00001 0.00000 2.05037 R23 2.65480 -0.00010 -0.00001 -0.00012 -0.00012 2.65468 R24 2.04820 0.00006 -0.00003 0.00004 0.00001 2.04821 R25 2.62444 0.00010 -0.00000 0.00016 0.00016 2.62460 R26 2.71183 0.00003 0.00014 -0.00021 -0.00006 2.71177 R27 2.69649 -0.00020 -0.00010 -0.00024 -0.00034 2.69616 R28 2.91128 -0.00002 0.00004 0.00018 0.00021 2.91150 R29 2.58704 -0.00038 0.00042 -0.00056 -0.00014 2.58690 R30 2.53183 -0.00023 -0.00033 0.00007 -0.00026 2.53157 R31 2.92481 -0.00004 0.00013 -0.00025 -0.00012 2.92469 R32 2.91929 0.00005 -0.00003 0.00008 0.00005 2.91933 R33 2.91379 -0.00009 0.00001 -0.00018 -0.00018 2.91362 R34 2.05781 -0.00001 0.00013 -0.00023 -0.00010 2.05771 R35 2.05696 -0.00001 -0.00002 -0.00002 -0.00004 2.05692 R36 2.06648 0.00003 0.00002 0.00002 0.00004 2.06652 R37 2.06812 -0.00002 0.00002 -0.00005 -0.00003 2.06809 R38 2.06212 -0.00002 0.00008 -0.00009 -0.00001 2.06211 R39 2.06138 0.00001 -0.00004 0.00002 -0.00002 2.06136 R40 2.05818 -0.00004 0.00009 -0.00015 -0.00005 2.05813 R41 2.06323 0.00003 -0.00001 0.00002 0.00001 2.06324 R42 2.06562 0.00005 -0.00004 0.00009 0.00005 2.06567 R43 2.66759 -0.00002 0.00013 -0.00012 0.00001 2.66760 R44 2.65809 -0.00026 -0.00008 -0.00013 -0.00022 2.65788 R45 2.69596 -0.00017 0.00007 -0.00015 -0.00007 2.69589 R46 2.64034 0.00002 -0.00003 -0.00004 -0.00006 2.64027 R47 2.85070 0.00009 -0.00007 0.00015 0.00008 2.85078 R48 2.05250 0.00000 -0.00001 -0.00001 -0.00002 2.05248 R49 2.63303 0.00009 -0.00000 0.00011 0.00011 2.63314 R50 2.05165 -0.00000 0.00000 -0.00002 -0.00001 2.05164 R51 2.62689 0.00006 -0.00009 0.00006 -0.00003 2.62686 R52 2.05327 0.00000 0.00001 -0.00002 -0.00001 2.05326 R53 2.64607 0.00003 0.00005 0.00004 0.00009 2.64615 R54 2.84706 0.00014 -0.00013 0.00030 0.00017 2.84723 R55 2.06147 0.00002 0.00008 0.00012 0.00019 2.06166 R56 2.06508 -0.00000 -0.00003 -0.00002 -0.00005 2.06503 R57 2.06967 -0.00006 -0.00006 -0.00011 -0.00017 2.06950 R58 2.06883 0.00000 0.00006 -0.00004 0.00002 2.06884 R59 2.05424 0.00021 -0.00014 0.00022 0.00007 2.05431 R60 2.06833 0.00000 0.00001 -0.00001 0.00000 2.06833 R61 2.56846 -0.00048 0.00054 -0.00102 -0.00047 2.56799 R62 2.51865 0.00065 -0.00048 0.00060 0.00011 2.51876 R63 2.82472 0.00009 0.00002 0.00003 0.00006 2.82477 R64 2.69685 0.00017 0.00039 -0.00011 0.00028 2.69713 R65 2.05947 -0.00005 0.00023 -0.00009 0.00013 2.05960 R66 2.05739 0.00002 -0.00005 0.00001 -0.00004 2.05735 R67 2.06891 -0.00005 0.00021 -0.00022 -0.00001 2.06890 R68 2.65570 0.00032 0.00078 -0.00023 0.00055 2.65625 R69 2.66732 0.00021 -0.00023 0.00055 0.00032 2.66764 R70 2.84415 0.00010 -0.00015 0.00056 0.00042 2.84456 R71 2.64579 0.00005 -0.00019 0.00019 -0.00001 2.64579 R72 2.06638 -0.00015 0.00023 0.00000 0.00023 2.06661 R73 2.05678 -0.00024 -0.00037 -0.00039 -0.00075 2.05603 R74 2.07028 0.00003 -0.00020 0.00004 -0.00016 2.07012 R75 2.05276 -0.00000 0.00008 0.00000 0.00008 2.05284 R76 2.62826 -0.00007 -0.00010 -0.00020 -0.00029 2.62796 R77 2.05173 -0.00001 -0.00000 -0.00003 -0.00003 2.05170 R78 2.63247 0.00006 -0.00024 0.00030 0.00006 2.63253 R79 2.05252 -0.00001 0.00001 -0.00003 -0.00002 2.05250 R80 2.64105 -0.00016 0.00001 -0.00031 -0.00030 2.64075 R81 2.85251 0.00012 -0.00028 0.00026 -0.00002 2.85249 R82 2.07132 0.00003 0.00010 0.00001 0.00012 2.07144 R83 2.06413 -0.00000 -0.00001 -0.00001 -0.00002 2.06411 R84 2.06705 -0.00007 -0.00001 -0.00016 -0.00017 2.06687 A1 1.97351 -0.00014 0.00066 -0.00018 0.00049 1.97400 A2 1.95132 -0.00000 0.00094 -0.00098 -0.00004 1.95128 A3 2.06462 0.00015 0.00017 0.00100 0.00116 2.06578 A4 2.15961 0.00025 -0.00229 0.00046 -0.00184 2.15777 A5 1.98462 -0.00002 0.00001 0.00023 0.00024 1.98486 A6 1.22236 -0.00021 0.00022 -0.00037 -0.00014 1.22223 A7 1.98583 -0.00010 -0.00012 0.00004 -0.00009 1.98574 A8 2.17136 -0.00009 0.00142 -0.00123 0.00021 2.17158 A9 1.99185 0.00024 -0.00153 -0.00011 -0.00163 1.99022 A10 1.93608 -0.00001 -0.00114 0.00035 -0.00081 1.93528 A11 2.03553 -0.00002 0.00160 0.00101 0.00261 2.03814 A12 1.22807 0.00007 0.00006 0.00009 0.00014 1.22821 A13 2.09159 0.00008 0.00016 0.00000 0.00017 2.09176 A14 2.03747 -0.00037 0.00051 -0.00038 0.00012 2.03759 A15 2.14952 0.00028 -0.00068 0.00030 -0.00038 2.14914 A16 2.06318 -0.00007 0.00012 -0.00026 -0.00014 2.06304 A17 2.13984 0.00008 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D141 -0.01417 0.00002 -0.00024 0.00027 0.00003 -0.01413 D142 -0.01682 -0.00001 -0.00016 0.00004 -0.00012 -0.01694 D143 3.10779 0.00002 -0.00031 0.00046 0.00015 3.10794 D144 -3.11635 -0.00004 0.00004 -0.00041 -0.00036 -3.11671 D145 0.02518 -0.00002 0.00016 -0.00040 -0.00024 0.02494 D146 0.00825 -0.00001 -0.00011 0.00002 -0.00009 0.00816 D147 -3.13341 0.00001 0.00000 0.00003 0.00003 -3.13338 D148 0.01499 -0.00002 0.00004 -0.00004 -0.00000 0.01499 D149 -3.13424 -0.00007 -0.00010 -0.00000 -0.00011 -3.13434 D150 -3.12666 0.00000 0.00015 -0.00003 0.00012 -3.12654 D151 0.00730 -0.00004 0.00001 0.00000 0.00001 0.00731 D152 2.10642 0.00004 -0.00002 0.00349 0.00346 2.10989 D153 -0.00085 0.00004 -0.00006 0.00330 0.00324 0.00239 D154 -2.09917 0.00004 -0.00003 0.00344 0.00341 -2.09577 D155 -1.02718 0.00008 0.00012 0.00345 0.00358 -1.02360 D156 -3.13445 0.00008 0.00008 0.00327 0.00335 -3.13110 D157 1.05041 0.00008 0.00012 0.00340 0.00352 1.05393 D158 0.08819 -0.00006 0.00005 -0.00096 -0.00092 0.08727 D159 2.47004 -0.00016 0.00024 -0.00049 -0.00024 2.46979 D160 -3.11044 0.00002 0.00009 -0.00063 -0.00056 -3.11100 D161 -0.72860 -0.00008 0.00029 -0.00016 0.00012 -0.72848 D162 -0.08913 0.00006 -0.00000 0.00093 0.00094 -0.08818 D163 -3.12325 0.00018 0.00419 -0.00037 0.00372 -3.11953 D164 3.10978 -0.00002 -0.00009 0.00058 0.00052 3.11030 D165 0.07566 0.00009 0.00410 -0.00072 0.00330 0.07895 D166 2.42434 -0.00008 -0.00250 -0.00158 -0.00407 2.42027 D167 0.26938 -0.00006 -0.00255 -0.00139 -0.00393 0.26545 D168 -1.80617 -0.00010 -0.00259 -0.00175 -0.00433 -1.81050 D169 -0.78196 0.00001 -0.00242 -0.00119 -0.00362 -0.78558 D170 -2.93692 0.00003 -0.00246 -0.00101 -0.00348 -2.94040 D171 1.27071 -0.00001 -0.00250 -0.00136 -0.00387 1.26684 D172 1.43039 0.00008 0.01233 -0.00317 0.00916 1.43955 D173 -1.66021 0.00010 0.01151 -0.00264 0.00887 -1.65133 D174 -1.89981 -0.00002 0.00511 -0.00059 0.00451 -1.89529 D175 1.29278 0.00000 0.00429 -0.00006 0.00423 1.29701 D176 -0.05218 0.00007 0.01055 -0.00243 0.00806 -0.04412 D177 3.13068 0.00004 0.00432 -0.00116 0.00316 3.13384 D178 3.03685 0.00004 0.01134 -0.00296 0.00833 3.04518 D179 -0.06348 0.00001 0.00511 -0.00169 0.00343 -0.06005 D180 -3.13275 -0.00002 -0.00326 0.00100 -0.00229 -3.13504 D181 0.04251 0.00000 -0.00545 0.00155 -0.00391 0.03859 D182 0.06047 -0.00001 -0.00418 0.00157 -0.00262 0.05785 D183 -3.04746 0.00001 -0.00637 0.00212 -0.00424 -3.05171 D184 2.64087 -0.00002 -0.06262 0.00090 -0.06172 2.57916 D185 0.52579 0.00000 -0.06101 0.00077 -0.06024 0.46555 D186 -1.55941 -0.00005 -0.06320 0.00061 -0.06259 -1.62200 D187 -0.54264 -0.00000 -0.05633 -0.00040 -0.05672 -0.59936 D188 -2.65772 0.00003 -0.05472 -0.00052 -0.05524 -2.71296 D189 1.54027 -0.00003 -0.05690 -0.00069 -0.05759 1.48267 D190 -3.12383 0.00000 -0.00142 -0.00020 -0.00159 -3.12543 D191 0.02305 0.00000 -0.00253 0.00083 -0.00169 0.02136 D192 0.05809 -0.00003 -0.00744 0.00105 -0.00644 0.05165 D193 -3.07821 -0.00003 -0.00855 0.00208 -0.00653 -3.08474 D194 -3.14052 -0.00000 0.00008 -0.00045 -0.00037 -3.14089 D195 0.01929 -0.00001 -0.00091 0.00012 -0.00080 0.01848 D196 0.00643 -0.00000 -0.00105 0.00059 -0.00047 0.00597 D197 -3.11695 -0.00001 -0.00204 0.00116 -0.00090 -3.11785 D198 3.10685 -0.00000 0.00189 -0.00068 0.00122 3.10807 D199 -0.02251 0.00002 0.00189 -0.00024 0.00165 -0.02086 D200 -0.01655 -0.00001 0.00090 -0.00011 0.00079 -0.01576 D201 3.13728 0.00001 0.00090 0.00033 0.00122 3.13850 D202 -0.01663 -0.00001 0.00060 -0.00058 0.00002 -0.01661 D203 3.09191 -0.00003 0.00274 -0.00111 0.00163 3.09354 D204 3.13706 0.00001 0.00060 -0.00015 0.00045 3.13751 D205 -0.03758 -0.00001 0.00274 -0.00068 0.00205 -0.03553 D206 -1.26126 -0.00004 -0.00007 0.00083 0.00075 -1.26051 D207 2.93314 -0.00001 0.00033 0.00111 0.00144 2.93458 D208 0.83993 -0.00002 -0.00026 0.00114 0.00088 0.84081 D209 1.91451 -0.00003 -0.00230 0.00139 -0.00091 1.91360 D210 -0.17428 0.00001 -0.00190 0.00168 -0.00022 -0.17450 D211 -2.26749 0.00000 -0.00249 0.00171 -0.00078 -2.26827 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.135274 0.001800 NO RMS Displacement 0.014498 0.001200 NO Predicted change in Energy=-1.051278D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:54:15 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.25D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.215702 -0.095824 -1.089516 2 13 0 2.493595 -0.023901 0.941066 3 6 0 -1.203058 2.430788 0.124644 4 6 0 -2.331607 3.219337 0.298542 5 1 0 -3.276043 2.725888 0.489976 6 6 0 -2.300423 4.619421 0.191316 7 1 0 -3.207200 5.192433 0.354944 8 6 0 -1.126762 5.235947 -0.156763 9 1 0 -1.073794 6.314591 -0.266789 10 6 0 0.041029 4.474640 -0.416656 11 6 0 1.207743 5.157577 -0.843885 12 1 0 1.164346 6.237687 -0.944178 13 6 0 2.358276 4.469216 -1.127491 14 1 0 3.255436 4.986154 -1.451728 15 6 0 2.379016 3.074105 -0.964137 16 1 0 3.306311 2.538349 -1.131035 17 6 0 1.267258 2.352523 -0.549043 18 6 0 0.037143 3.035744 -0.267500 19 6 0 -2.167768 0.465335 1.201287 20 6 0 -2.112810 0.839933 2.694742 21 6 0 -2.019977 -0.445427 3.551798 22 1 0 -1.188038 -1.076428 3.242925 23 1 0 -2.939610 -1.026869 3.520603 24 1 0 -1.844053 -0.146401 4.588858 25 6 0 -3.386093 1.594124 3.138017 26 1 0 -3.298508 1.809978 4.207324 27 1 0 -4.280872 0.985908 2.995872 28 1 0 -3.508124 2.544095 2.615941 29 6 0 -0.870747 1.700134 3.002221 30 1 0 -0.934610 2.700121 2.575470 31 1 0 0.041146 1.224022 2.636374 32 1 0 -0.778979 1.802094 4.086684 33 6 0 -3.843479 -1.412340 1.226083 34 6 0 -5.202153 -1.032665 1.276771 35 6 0 -6.124389 -1.935126 1.812621 36 1 0 -7.169649 -1.645657 1.870098 37 6 0 -5.724936 -3.197119 2.247780 38 1 0 -6.454723 -3.887451 2.659550 39 6 0 -4.392076 -3.574999 2.133743 40 1 0 -4.078319 -4.566085 2.449770 41 6 0 -3.430357 -2.699283 1.615076 42 6 0 -5.683709 0.276759 0.702935 43 1 0 -5.040651 1.118701 0.963428 44 1 0 -6.694492 0.501182 1.052346 45 1 0 -5.709968 0.233440 -0.391026 46 6 0 -2.000878 -3.162370 1.504368 47 1 0 -1.607776 -3.453530 2.483781 48 1 0 -1.341928 -2.398589 1.099150 49 1 0 -1.931216 -4.036597 0.849515 50 6 0 2.115057 0.254358 -1.343492 51 53 0 -3.641062 1.232415 -2.677030 52 53 0 -1.068591 -2.039084 -2.186760 53 53 0 1.550402 -1.765165 2.473960 54 53 0 4.193732 1.471881 2.031085 55 7 0 -1.382969 1.024415 0.228927 56 7 0 -2.917573 -0.495538 0.645246 57 7 0 1.461369 0.949668 -0.376073 58 7 0 2.912271 -0.672096 -0.811818 59 6 0 1.905560 0.452943 -2.810162 60 1 0 2.847619 0.429349 -3.357734 61 1 0 1.378779 1.385412 -3.005807 62 1 0 1.294991 -0.382835 -3.166951 63 6 0 3.750543 -1.546829 -1.566277 64 6 0 3.436994 -2.913032 -1.671004 65 6 0 2.256677 -3.518844 -0.959874 66 6 0 4.284331 -3.729423 -2.429806 67 1 0 4.041645 -4.783627 -2.529020 68 6 0 5.420947 -3.215716 -3.044737 69 1 0 6.065267 -3.864932 -3.629664 70 6 0 5.741765 -1.868945 -2.890031 71 1 0 6.644839 -1.469248 -3.342130 72 6 0 4.923879 -1.015860 -2.144309 73 6 0 5.326703 0.424514 -1.940434 74 1 0 4.689335 1.124630 -2.492853 75 1 0 6.351244 0.584121 -2.283820 76 1 0 5.275645 0.708105 -0.885333 77 1 0 1.833566 -4.343857 -1.539789 78 1 0 1.466272 -2.793769 -0.777456 79 1 0 2.560136 -3.918056 0.014072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545083 0.0341041 0.0329099 Leave Link 202 at Sun Oct 29 07:54:15 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.4710137292 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2601702709 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.2108434583 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:54:15 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29154 LenP2D= 85311. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 781 785 786 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:54:18 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:54:19 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001573 0.000985 -0.000443 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97820038212 Leave Link 401 at Sun Oct 29 07:54:27 2023, MaxMem= 1073741824 cpu: 67.2 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28183523433 DIIS: error= 9.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28183523433 IErMin= 1 ErrMin= 9.18D-04 ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-04 BMatP= 5.66D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=6.76D-03 OVMax= 7.57D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -2029.28278344486 Delta-E= -0.000948210533 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28278344486 IErMin= 2 ErrMin= 9.25D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 5.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-01 0.108D+01 Coeff: -0.810D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=9.36D-04 DE=-9.48D-04 OVMax= 1.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28285098349 Delta-E= -0.000067538630 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28285098349 IErMin= 1 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=9.36D-04 DE=-6.75D-05 OVMax= 7.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -2029.28287388145 Delta-E= -0.000022897957 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28287388145 IErMin= 2 ErrMin= 4.20D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00 0.869D+00 Coeff: 0.131D+00 0.869D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.92D-06 MaxDP=8.06D-04 DE=-2.29D-05 OVMax= 1.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.87D-06 CP: 1.00D+00 1.01D+00 E= -2029.28286775272 Delta-E= 0.000006128734 Rises=F Damp=F DIIS: error= 7.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28287388145 IErMin= 2 ErrMin= 4.20D-05 ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.635D+00 0.367D+00 Coeff: -0.204D-02 0.635D+00 0.367D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=5.14D-04 DE= 6.13D-06 OVMax= 9.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.01D+00 3.63D-01 E= -2029.28287678449 Delta-E= -0.000009031770 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28287678449 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.423D+00 0.255D+00 0.326D+00 Coeff: -0.392D-02 0.423D+00 0.255D+00 0.326D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=5.50D-05 DE=-9.03D-06 OVMax= 1.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.01D+00 3.77D-01 4.00D-01 E= -2029.28287699110 Delta-E= -0.000000206611 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28287699110 IErMin= 5 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.234D+00 0.142D+00 0.202D+00 0.424D+00 Coeff: -0.233D-02 0.234D+00 0.142D+00 0.202D+00 0.424D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=6.78D-06 DE=-2.07D-07 OVMax= 1.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.96D-08 CP: 1.00D+00 1.01D+00 3.77D-01 4.20D-01 7.74D-01 E= -2029.28287699546 Delta-E= -0.000000004366 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28287699546 IErMin= 6 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-03 0.763D-01 0.463D-01 0.718D-01 0.239D+00 0.567D+00 Coeff: -0.795D-03 0.763D-01 0.463D-01 0.718D-01 0.239D+00 0.567D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=2.94D-06 DE=-4.37D-09 OVMax= 4.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.01D+00 3.77D-01 4.23D-01 7.99D-01 CP: 8.33D-01 E= -2029.28287699570 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28287699570 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.124D-01 0.764D-02 0.144D-01 0.876D-01 0.361D+00 Coeff-Com: 0.517D+00 Coeff: -0.147D-03 0.124D-01 0.764D-02 0.144D-01 0.876D-01 0.361D+00 Coeff: 0.517D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.18D-06 DE=-2.36D-10 OVMax= 2.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.90D-09 CP: 1.00D+00 1.01D+00 3.77D-01 4.23D-01 8.06D-01 CP: 8.75D-01 6.86D-01 E= -2029.28287699569 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28287699570 IErMin= 8 ErrMin= 7.52D-08 ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-12 BMatP= 6.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.314D-02-0.180D-02-0.124D-02 0.212D-01 0.146D+00 Coeff-Com: 0.326D+00 0.513D+00 Coeff: 0.216D-04-0.314D-02-0.180D-02-0.124D-02 0.212D-01 0.146D+00 Coeff: 0.326D+00 0.513D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=3.81D-07 DE= 1.18D-11 OVMax= 8.52D-07 SCF Done: E(RB3LYP) = -2029.28287700 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0225 KE= 1.984608553546D+03 PE=-1.577036020326D+04 EE= 6.229257929263D+03 Leave Link 502 at Sun Oct 29 07:57:54 2023, MaxMem= 1073741824 cpu: 1649.9 elap: 206.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29154 LenP2D= 85311. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 07:57:56 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 07:57:56 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 07:59:25 2023, MaxMem= 1073741824 cpu: 711.8 elap: 89.1 (Enter /opt/g16/l716.exe) Dipole =-4.38742580D-01 7.75261480D-01 4.24455108D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000211005 -0.000304582 0.000236272 2 13 -0.000274149 -0.000132488 0.000133682 3 6 0.000067607 -0.000094799 -0.000057413 4 6 -0.000036566 0.000072755 -0.000041965 5 1 0.000054207 -0.000049128 -0.000020651 6 6 0.000056317 -0.000024265 0.000013923 7 1 0.000014033 -0.000003275 -0.000005024 8 6 0.000050968 0.000056069 -0.000005486 9 1 -0.000005540 -0.000007467 -0.000003422 10 6 -0.000069199 -0.000050034 -0.000009084 11 6 0.000070905 0.000030614 0.000016515 12 1 -0.000001498 -0.000008382 -0.000001103 13 6 -0.000117273 -0.000067143 -0.000014899 14 1 -0.000000693 0.000005881 0.000016538 15 6 -0.000060889 0.000084330 0.000031148 16 1 -0.000022746 -0.000043163 -0.000044480 17 6 0.000236223 -0.000119702 0.000084637 18 6 -0.000036646 -0.000053939 -0.000020037 19 6 0.000021994 0.000290911 0.000163350 20 6 -0.000196772 -0.000072941 -0.000007768 21 6 -0.000070626 0.000026110 0.000001285 22 1 0.000027631 0.000032695 -0.000007075 23 1 -0.000009435 -0.000020824 -0.000006755 24 1 -0.000015474 -0.000000423 -0.000018652 25 6 0.000151158 -0.000062196 -0.000003413 26 1 -0.000026142 -0.000024260 0.000010727 27 1 -0.000041981 0.000007843 -0.000008198 28 1 -0.000019985 0.000036244 0.000016768 29 6 0.000047095 0.000024963 0.000053687 30 1 -0.000013566 -0.000029517 -0.000027243 31 1 0.000000538 -0.000101331 -0.000045496 32 1 0.000015307 0.000022619 -0.000031661 33 6 0.000070557 -0.000148148 0.000197633 34 6 -0.000011042 -0.000034406 0.000022906 35 6 0.000010257 0.000043136 -0.000031316 36 1 0.000002434 0.000004467 0.000001853 37 6 0.000021483 -0.000039373 -0.000002729 38 1 -0.000000098 -0.000000666 -0.000003314 39 6 0.000021796 0.000008099 -0.000071840 40 1 -0.000015196 0.000002166 -0.000011289 41 6 -0.000000145 0.000083939 -0.000007174 42 6 -0.000002376 0.000038175 0.000077496 43 1 0.000009696 0.000015534 -0.000015621 44 1 0.000006755 -0.000027687 0.000012670 45 1 -0.000003975 0.000016717 -0.000031940 46 6 -0.000011875 -0.000025279 -0.000076308 47 1 0.000037864 -0.000035266 0.000018329 48 1 -0.000095951 0.000119717 -0.000005704 49 1 -0.000002469 0.000039250 0.000065341 50 6 0.000537576 0.000569818 -0.000176812 51 53 -0.000073667 0.000037335 0.000015998 52 53 0.000168553 0.000001042 -0.000033265 53 53 -0.000052567 0.000037356 0.000034611 54 53 0.000031118 -0.000049721 -0.000010612 55 7 -0.000058208 0.000097836 -0.000226067 56 7 -0.000168857 0.000092861 -0.000123760 57 7 -0.000329239 0.000044805 0.000189494 58 7 0.000008179 -0.000256721 -0.000017111 59 6 0.000041180 -0.000091953 0.000118524 60 1 0.000011718 0.000024096 -0.000043145 61 1 0.000032851 -0.000002078 -0.000001841 62 1 -0.000077709 0.000011926 0.000026686 63 6 0.000061091 -0.000129025 -0.000311652 64 6 0.000094673 0.000243901 0.000066289 65 6 0.000216640 0.000031112 0.000104989 66 6 -0.000174410 -0.000071696 0.000066725 67 1 0.000015302 0.000005229 0.000038846 68 6 0.000061616 -0.000183637 -0.000088383 69 1 0.000015534 -0.000004121 0.000015315 70 6 0.000063771 0.000222899 -0.000070667 71 1 0.000005516 0.000001010 0.000009836 72 6 -0.000265883 -0.000090471 0.000170579 73 6 0.000011175 0.000056157 -0.000127070 74 1 -0.000014835 0.000023112 0.000039885 75 1 -0.000003527 -0.000000692 0.000015866 76 1 -0.000012291 -0.000010851 0.000051522 77 1 -0.000121906 0.000038266 -0.000075505 78 1 -0.000120417 -0.000089250 -0.000012600 79 1 0.000053501 -0.000040096 -0.000184375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569818 RMS 0.000102603 Leave Link 716 at Sun Oct 29 07:59:25 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543083 RMS 0.000094562 Search for a local minimum. Step number 38 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94562D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 DE= -6.15D-06 DEPred=-1.05D-05 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.8541D+00 4.5660D-01 Trust test= 5.85D-01 RLast= 1.52D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00077 0.00194 0.00269 0.00304 0.00323 Eigenvalues --- 0.00368 0.00490 0.00894 0.00947 0.01043 Eigenvalues --- 0.01296 0.01452 0.01480 0.01493 0.01527 Eigenvalues --- 0.01536 0.01563 0.01604 0.01641 0.01655 Eigenvalues --- 0.01718 0.01772 0.01796 0.01834 0.01886 Eigenvalues --- 0.01918 0.01965 0.01986 0.02015 0.02024 Eigenvalues --- 0.02046 0.02086 0.02096 0.02104 0.02106 Eigenvalues --- 0.02110 0.02124 0.02134 0.02143 0.02154 Eigenvalues --- 0.02156 0.02168 0.02210 0.02275 0.02292 Eigenvalues --- 0.02348 0.02435 0.03050 0.03195 0.04061 Eigenvalues --- 0.04285 0.04516 0.05055 0.05205 0.05252 Eigenvalues --- 0.05283 0.05583 0.05753 0.05792 0.05805 Eigenvalues --- 0.05826 0.05995 0.06217 0.06580 0.07066 Eigenvalues --- 0.07118 0.07152 0.07232 0.07311 0.07333 Eigenvalues --- 0.07353 0.07388 0.07398 0.07872 0.08245 Eigenvalues --- 0.08641 0.08790 0.08903 0.09097 0.10047 Eigenvalues --- 0.11589 0.13118 0.13292 0.14150 0.14661 Eigenvalues --- 0.14777 0.15537 0.15787 0.15842 0.15933 Eigenvalues --- 0.15955 0.15967 0.15982 0.15986 0.15990 Eigenvalues --- 0.15992 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16008 0.16016 0.16020 0.16033 0.16049 Eigenvalues --- 0.16060 0.16081 0.16095 0.16135 0.16161 Eigenvalues --- 0.16227 0.16316 0.16887 0.18215 0.18758 Eigenvalues --- 0.19549 0.19861 0.20558 0.22037 0.22069 Eigenvalues --- 0.22111 0.22143 0.22840 0.23397 0.23435 Eigenvalues --- 0.23469 0.23839 0.24014 0.24598 0.24734 Eigenvalues --- 0.24880 0.24971 0.25014 0.25163 0.25374 Eigenvalues --- 0.25512 0.25697 0.25999 0.27409 0.28068 Eigenvalues --- 0.28736 0.28786 0.29452 0.31682 0.32120 Eigenvalues --- 0.32471 0.32738 0.32893 0.32943 0.33026 Eigenvalues --- 0.33132 0.33310 0.33356 0.33385 0.33488 Eigenvalues --- 0.33572 0.33712 0.33774 0.33835 0.33901 Eigenvalues --- 0.33933 0.33956 0.33986 0.33991 0.34018 Eigenvalues --- 0.34045 0.34054 0.34059 0.34121 0.34162 Eigenvalues --- 0.34247 0.34427 0.34625 0.34791 0.34819 Eigenvalues --- 0.34820 0.34822 0.34848 0.34943 0.34974 Eigenvalues --- 0.34984 0.34993 0.35049 0.35078 0.35338 Eigenvalues --- 0.35618 0.37064 0.37299 0.37806 0.38499 Eigenvalues --- 0.39218 0.39793 0.40325 0.40391 0.40674 Eigenvalues --- 0.41091 0.41304 0.41480 0.41654 0.42154 Eigenvalues --- 0.42423 0.42588 0.42789 0.42880 0.44922 Eigenvalues --- 0.45196 0.45236 0.45392 0.45665 0.45991 Eigenvalues --- 0.46332 0.46349 0.46668 0.49938 0.49978 Eigenvalues --- 0.50285 0.54321 0.58905 0.66620 0.72611 Eigenvalues --- 2.61657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.72436885D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.15D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5979852909D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.99D-07 Info= 0 Equed=N FErr= 3.48D-10 BErr= 6.32D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.91D-07 Info= 0 Equed=N FErr= 2.49D-10 BErr= 7.80D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.23D-06 Info= 0 Equed=N FErr= 8.80D-12 BErr= 7.26D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08272 -0.01883 0.13307 0.21409 -0.31540 RFO-DIIS coefs: -0.75936 0.36829 0.29542 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00577930 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002489 RMS(Int)= 0.00002152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002152 ITry= 1 IFail=0 DXMaxC= 3.39D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74922 -0.00000 0.00024 -0.00021 0.00002 4.74924 R2 4.74170 -0.00010 0.00058 -0.00057 0.00001 4.74170 R3 3.62841 0.00032 -0.00197 0.00211 0.00014 3.62854 R4 3.61615 -0.00014 0.00114 -0.00090 0.00025 3.61639 R5 4.73239 -0.00007 0.00022 0.00009 0.00031 4.73269 R6 4.74918 -0.00004 0.00063 -0.00049 0.00014 4.74932 R7 3.65855 0.00010 -0.00212 0.00108 -0.00102 3.65753 R8 3.61923 -0.00035 0.00054 -0.00116 -0.00064 3.61860 R9 2.62235 0.00005 -0.00017 0.00010 -0.00007 2.62228 R10 2.71085 0.00016 0.00030 -0.00026 0.00005 2.71090 R11 2.68656 -0.00011 0.00004 -0.00017 -0.00012 2.68643 R12 2.04588 0.00007 0.00008 -0.00004 0.00003 2.04591 R13 2.65418 -0.00009 0.00024 -0.00019 0.00005 2.65423 R14 2.05047 0.00001 0.00002 -0.00001 0.00001 2.05048 R15 2.59020 -0.00003 -0.00013 0.00008 -0.00005 2.59015 R16 2.05136 -0.00001 0.00008 -0.00007 0.00000 2.05136 R17 2.67973 0.00009 0.00002 0.00011 0.00012 2.67985 R18 2.67925 0.00002 -0.00002 -0.00001 -0.00003 2.67922 R19 2.73370 0.00012 -0.00028 0.00019 -0.00009 2.73361 R20 2.05153 -0.00001 0.00006 -0.00007 -0.00001 2.05152 R21 2.58968 0.00002 -0.00003 0.00010 0.00007 2.58975 R22 2.05037 0.00001 0.00004 -0.00003 0.00001 2.05039 R23 2.65468 -0.00010 0.00002 -0.00009 -0.00007 2.65461 R24 2.04821 0.00004 0.00012 -0.00007 0.00004 2.04825 R25 2.62460 0.00009 0.00003 0.00016 0.00019 2.62480 R26 2.71177 0.00011 0.00028 -0.00027 0.00001 2.71178 R27 2.69616 -0.00013 -0.00034 0.00010 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2.64027 0.00002 -0.00006 -0.00002 -0.00008 2.64020 R47 2.85078 0.00006 -0.00022 0.00020 -0.00002 2.85076 R48 2.05248 0.00000 0.00002 -0.00002 -0.00000 2.05247 R49 2.63314 0.00006 0.00006 0.00006 0.00012 2.63325 R50 2.05164 0.00000 0.00004 -0.00003 0.00000 2.05164 R51 2.62686 0.00004 -0.00011 0.00007 -0.00004 2.62682 R52 2.05326 0.00000 0.00005 -0.00004 0.00001 2.05327 R53 2.64615 0.00003 0.00017 -0.00004 0.00013 2.64629 R54 2.84723 0.00004 -0.00030 0.00038 0.00008 2.84731 R55 2.06166 0.00001 -0.00002 0.00014 0.00011 2.06178 R56 2.06503 -0.00000 0.00001 -0.00003 -0.00002 2.06501 R57 2.06950 -0.00003 0.00024 -0.00022 0.00002 2.06952 R58 2.06884 -0.00002 0.00008 -0.00010 -0.00001 2.06883 R59 2.05431 0.00015 -0.00013 0.00021 0.00008 2.05440 R60 2.06833 0.00001 0.00006 -0.00004 0.00001 2.06834 R61 2.56799 -0.00028 0.00081 -0.00109 -0.00026 2.56772 R62 2.51876 0.00050 -0.00015 0.00050 0.00034 2.51910 R63 2.82477 0.00009 0.00008 -0.00005 0.00003 2.82480 R64 2.69713 -0.00006 0.00017 -0.00014 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-0.00015 -0.00220 3.10065 D70 -0.01816 -0.00005 -0.00080 -0.00047 -0.00126 -0.01942 D71 -0.08880 -0.00018 -0.00345 0.00031 -0.00314 -0.09194 D72 3.07337 -0.00020 -0.00219 -0.00001 -0.00220 3.07117 D73 1.20142 -0.00010 -0.00086 0.00354 0.00268 1.20410 D74 -0.80941 -0.00004 -0.00305 0.00444 0.00138 -0.80803 D75 -1.89186 0.00004 0.00049 0.00309 0.00359 -1.88828 D76 2.38049 0.00010 -0.00170 0.00399 0.00229 2.38278 D77 -2.28369 0.00006 0.00232 0.00252 0.00485 -2.27884 D78 1.92868 0.00005 0.00311 0.00271 0.00583 1.93450 D79 -0.20820 -0.00002 0.00369 0.00177 0.00546 -0.20274 D80 0.78706 0.00002 0.00313 0.00173 0.00485 0.79192 D81 -1.28375 0.00001 0.00392 0.00191 0.00583 -1.27792 D82 2.86256 -0.00006 0.00449 0.00097 0.00546 2.86802 D83 3.13344 -0.00006 -0.00121 0.00129 0.00009 3.13354 D84 -0.82326 -0.00020 -0.00331 0.00094 -0.00237 -0.82563 D85 0.05182 -0.00002 -0.00186 0.00198 0.00012 0.05194 D86 2.37829 -0.00016 -0.00397 0.00163 -0.00234 2.37595 D87 -3.13213 0.00004 0.00123 -0.00138 -0.00016 -3.13229 D88 0.00266 0.00005 -0.00385 -0.00047 -0.00431 -0.00165 D89 -0.05200 0.00001 0.00191 -0.00203 -0.00012 -0.05213 D90 3.08279 0.00002 -0.00316 -0.00112 -0.00427 3.07852 D91 0.94365 0.00003 0.00081 0.00142 0.00223 0.94588 D92 -1.20135 0.00003 0.00086 0.00128 0.00214 -1.19921 D93 3.00752 0.00001 0.00102 0.00108 0.00209 3.00962 D94 3.06070 -0.00002 0.00041 0.00065 0.00106 3.06177 D95 0.91570 -0.00002 0.00047 0.00051 0.00098 0.91668 D96 -1.15861 -0.00004 0.00062 0.00030 0.00093 -1.15768 D97 -1.16622 0.00001 0.00073 0.00064 0.00137 -1.16485 D98 2.97197 0.00001 0.00079 0.00050 0.00129 2.97326 D99 0.89766 -0.00001 0.00094 0.00029 0.00124 0.89889 D100 3.11792 -0.00002 0.00420 -0.00505 -0.00085 3.11707 D101 1.05657 -0.00002 0.00457 -0.00539 -0.00082 1.05575 D102 -1.09268 -0.00003 0.00443 -0.00521 -0.00078 -1.09346 D103 1.02147 -0.00004 0.00430 -0.00450 -0.00021 1.02127 D104 -1.03987 -0.00003 0.00467 -0.00485 -0.00018 -1.04004 D105 3.09407 -0.00004 0.00453 -0.00466 -0.00014 3.09393 D106 -1.01419 0.00005 0.00317 -0.00353 -0.00035 -1.01455 D107 -3.07553 0.00005 0.00355 -0.00387 -0.00033 -3.07586 D108 1.05840 0.00004 0.00340 -0.00369 -0.00029 1.05812 D109 1.21860 -0.00002 0.00326 -0.00419 -0.00093 1.21767 D110 -0.91484 -0.00005 0.00384 -0.00488 -0.00104 -0.91588 D111 -2.97856 -0.00001 0.00335 -0.00415 -0.00080 -2.97936 D112 -2.96861 -0.00001 0.00408 -0.00447 -0.00039 -2.96900 D113 1.18114 -0.00005 0.00467 -0.00516 -0.00050 1.18064 D114 -0.88258 -0.00001 0.00418 -0.00443 -0.00026 -0.88284 D115 -0.93864 -0.00001 0.00390 -0.00452 -0.00061 -0.93926 D116 -3.07208 -0.00005 0.00449 -0.00521 -0.00072 -3.07280 D117 1.14739 -0.00000 0.00400 -0.00448 -0.00048 1.14690 D118 0.07709 0.00000 -0.00069 -0.00035 -0.00104 0.07605 D119 -3.00494 0.00001 0.00034 -0.00190 -0.00156 -3.00650 D120 3.11408 -0.00002 0.00019 -0.00097 -0.00078 3.11330 D121 0.03205 -0.00001 0.00123 -0.00253 -0.00130 0.03076 D122 -0.06672 0.00000 0.00057 0.00020 0.00077 -0.06595 D123 3.08290 0.00001 0.00082 -0.00036 0.00046 3.08336 D124 -3.10074 -0.00001 -0.00022 0.00076 0.00054 -3.10020 D125 0.04889 0.00001 0.00003 0.00020 0.00023 0.04911 D126 -1.54312 0.00011 -0.00367 0.00272 -0.00096 -1.54408 D127 1.60861 0.00010 0.00385 0.00135 0.00521 1.61382 D128 1.49453 0.00011 -0.00284 0.00216 -0.00069 1.49384 D129 -1.63693 0.00010 0.00469 0.00079 0.00548 -1.63145 D130 3.12502 0.00000 0.00012 0.00004 0.00016 3.12517 D131 -0.03588 -0.00000 0.00047 0.00010 0.00057 -0.03531 D132 -0.07486 -0.00001 -0.00093 0.00157 0.00063 -0.07423 D133 3.04743 -0.00001 -0.00059 0.00163 0.00104 3.04847 D134 -0.77803 -0.00003 -0.00337 -0.00276 -0.00613 -0.78417 D135 -2.89555 -0.00003 -0.00336 -0.00250 -0.00586 -2.90141 D136 1.30397 -0.00002 -0.00342 -0.00256 -0.00598 1.29799 D137 2.42390 -0.00002 -0.00231 -0.00434 -0.00664 2.41726 D138 0.30639 -0.00002 -0.00229 -0.00407 -0.00636 0.30002 D139 -1.77728 -0.00000 -0.00235 -0.00413 -0.00648 -1.78376 D140 -3.13901 0.00000 -0.00024 0.00002 -0.00022 -3.13924 D141 -0.01413 0.00001 -0.00010 0.00029 0.00018 -0.01395 D142 -0.01694 -0.00001 0.00011 0.00008 0.00020 -0.01675 D143 3.10794 0.00000 0.00025 0.00035 0.00060 3.10854 D144 -3.11671 -0.00001 -0.00027 -0.00020 -0.00047 -3.11718 D145 0.02494 -0.00000 -0.00003 -0.00044 -0.00047 0.02447 D146 0.00816 -0.00001 -0.00013 0.00007 -0.00006 0.00810 D147 -3.13338 0.00000 0.00011 -0.00017 -0.00006 -3.13344 D148 0.01499 -0.00000 -0.00020 0.00019 -0.00001 0.01498 D149 -3.13434 -0.00002 -0.00043 0.00072 0.00029 -3.13405 D150 -3.12654 0.00001 0.00003 -0.00005 -0.00001 -3.12656 D151 0.00731 -0.00001 -0.00020 0.00048 0.00029 0.00760 D152 2.10989 0.00005 0.00535 0.00385 0.00920 2.11909 D153 0.00239 0.00004 0.00537 0.00363 0.00899 0.01138 D154 -2.09577 0.00005 0.00554 0.00381 0.00935 -2.08642 D155 -1.02360 0.00006 0.00560 0.00329 0.00889 -1.01471 D156 -3.13110 0.00005 0.00561 0.00307 0.00867 -3.12242 D157 1.05393 0.00007 0.00578 0.00325 0.00903 1.06296 D158 0.08727 0.00001 0.00185 -0.00195 -0.00012 0.08715 D159 2.46979 -0.00020 0.00512 -0.00364 0.00148 2.47127 D160 -3.11100 0.00005 0.00117 -0.00032 0.00081 -3.11020 D161 -0.72848 -0.00015 0.00444 -0.00201 0.00241 -0.72608 D162 -0.08818 -0.00002 -0.00181 0.00192 0.00013 -0.08805 D163 -3.11953 0.00009 0.00342 -0.00158 0.00168 -3.11785 D164 3.11030 -0.00007 -0.00120 0.00030 -0.00086 3.10944 D165 0.07895 0.00004 0.00403 -0.00320 0.00068 0.07964 D166 2.42027 -0.00007 -0.00185 -0.00110 -0.00293 2.41734 D167 0.26545 -0.00004 -0.00233 -0.00062 -0.00294 0.26251 D168 -1.81050 -0.00008 -0.00261 -0.00080 -0.00339 -1.81389 D169 -0.78558 -0.00002 -0.00259 0.00076 -0.00185 -0.78742 D170 -2.94040 0.00000 -0.00308 0.00123 -0.00186 -2.94225 D171 1.26684 -0.00003 -0.00335 0.00106 -0.00231 1.26453 D172 1.43955 -0.00008 0.01220 -0.00735 0.00484 1.44438 D173 -1.65133 -0.00002 0.01088 -0.00659 0.00430 -1.64703 D174 -1.89529 -0.00012 0.00282 -0.00072 0.00209 -1.89320 D175 1.29701 -0.00006 0.00150 0.00004 0.00155 1.29857 D176 -0.04412 0.00000 0.00807 -0.00495 0.00300 -0.04112 D177 3.13384 0.00005 0.00284 -0.00189 0.00096 3.13480 D178 3.04518 -0.00005 0.00933 -0.00567 0.00355 3.04873 D179 -0.06005 -0.00000 0.00410 -0.00261 0.00151 -0.05854 D180 -3.13504 -0.00006 -0.00166 0.00108 -0.00063 -3.13567 D181 0.03859 -0.00005 -0.00397 0.00240 -0.00161 0.03698 D182 0.05785 0.00001 -0.00311 0.00194 -0.00118 0.05667 D183 -3.05171 0.00002 -0.00542 0.00326 -0.00216 -3.05386 D184 2.57916 0.00007 -0.00573 0.00212 -0.00362 2.57554 D185 0.46555 0.00005 -0.00541 0.00199 -0.00343 0.46212 D186 -1.62200 0.00006 -0.00682 0.00268 -0.00415 -1.62615 D187 -0.59936 0.00002 -0.00051 -0.00103 -0.00154 -0.60089 D188 -2.71296 -0.00000 -0.00019 -0.00116 -0.00136 -2.71431 D189 1.48267 0.00001 -0.00160 -0.00047 -0.00207 1.48060 D190 -3.12543 0.00001 -0.00195 0.00093 -0.00098 -3.12641 D191 0.02136 0.00000 -0.00247 0.00173 -0.00072 0.02064 D192 0.05165 0.00006 -0.00690 0.00402 -0.00299 0.04867 D193 -3.08474 0.00005 -0.00742 0.00482 -0.00273 -3.08747 D194 -3.14089 0.00001 -0.00022 -0.00009 -0.00031 -3.14120 D195 0.01848 -0.00001 -0.00014 -0.00022 -0.00038 0.01811 D196 0.00597 0.00001 -0.00075 0.00072 -0.00005 0.00592 D197 -3.11785 -0.00001 -0.00067 0.00059 -0.00012 -3.11796 D198 3.10807 0.00001 0.00104 -0.00046 0.00059 3.10866 D199 -0.02086 0.00002 0.00118 -0.00048 0.00072 -0.02014 D200 -0.01576 -0.00001 0.00113 -0.00058 0.00053 -0.01523 D201 3.13850 -0.00000 0.00127 -0.00061 0.00066 3.13916 D202 -0.01661 -0.00001 0.00040 -0.00036 0.00005 -0.01656 D203 3.09354 -0.00002 0.00265 -0.00164 0.00101 3.09455 D204 3.13751 -0.00001 0.00054 -0.00037 0.00017 3.13768 D205 -0.03553 -0.00002 0.00279 -0.00166 0.00113 -0.03440 D206 -1.26051 -0.00003 0.00315 0.00160 0.00474 -1.25577 D207 2.93458 -0.00000 0.00352 0.00154 0.00505 2.93964 D208 0.84081 -0.00000 0.00242 0.00207 0.00448 0.84529 D209 1.91360 -0.00002 0.00081 0.00293 0.00375 1.91735 D210 -0.17450 0.00001 0.00118 0.00288 0.00407 -0.17043 D211 -2.26827 0.00001 0.00008 0.00341 0.00350 -2.26478 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.033889 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-6.505590D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 07:59:26 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.72D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.217198 -0.089806 -1.088266 2 13 0 2.495268 -0.025586 0.940167 3 6 0 -1.202364 2.429320 0.136999 4 6 0 -2.330077 3.217579 0.317219 5 1 0 -3.274165 2.723729 0.509430 6 6 0 -2.298842 4.617996 0.214102 7 1 0 -3.204816 5.190783 0.382926 8 6 0 -1.126513 5.235151 -0.137241 9 1 0 -1.073751 6.314048 -0.244878 10 6 0 0.040045 4.474236 -0.404080 11 6 0 1.204676 5.157889 -0.835775 12 1 0 1.160895 6.238170 -0.933988 13 6 0 2.353726 4.469894 -1.126373 14 1 0 3.249242 4.987287 -1.454431 15 6 0 2.375348 3.074626 -0.964817 16 1 0 3.302140 2.539293 -1.135957 17 6 0 1.265590 2.352294 -0.545357 18 6 0 0.036644 3.035098 -0.257729 19 6 0 -2.167642 0.460134 1.205328 20 6 0 -2.112490 0.826719 2.700812 21 6 0 -2.015124 -0.462852 3.550746 22 1 0 -1.180291 -1.088758 3.239348 23 1 0 -2.932253 -1.048048 3.515581 24 1 0 -1.841336 -0.168749 4.589590 25 6 0 -3.388795 1.573482 3.148551 26 1 0 -3.302010 1.783374 4.219101 27 1 0 -4.281010 0.962328 3.002689 28 1 0 -3.514734 2.526033 2.632153 29 6 0 -0.873475 1.689613 3.012646 30 1 0 -0.940790 2.691506 2.590980 31 1 0 0.039971 1.218355 2.644444 32 1 0 -0.781872 1.786358 4.097619 33 6 0 -3.843290 -1.417556 1.221690 34 6 0 -5.202622 -1.040355 1.273114 35 6 0 -6.123697 -1.946919 1.803906 36 1 0 -7.169530 -1.659633 1.861864 37 6 0 -5.722181 -3.210087 2.233924 38 1 0 -6.451025 -3.903597 2.642009 39 6 0 -4.388451 -3.584815 2.119938 40 1 0 -4.073054 -4.576535 2.432343 41 6 0 -3.427802 -2.705086 1.605910 42 6 0 -5.685152 0.271442 0.705580 43 1 0 -5.046651 1.113683 0.976368 44 1 0 -6.698847 0.489840 1.050310 45 1 0 -5.704418 0.235994 -0.388820 46 6 0 -1.997279 -3.164949 1.494648 47 1 0 -1.607511 -3.467973 2.471782 48 1 0 -1.337660 -2.395456 1.101381 49 1 0 -1.924081 -4.030639 0.828916 50 6 0 2.112790 0.255402 -1.342954 51 53 0 -3.638181 1.249446 -2.670463 52 53 0 -1.077780 -2.033011 -2.193601 53 53 0 1.556833 -1.771105 2.471406 54 53 0 4.196780 1.468741 2.030201 55 7 0 -1.381854 1.022529 0.235312 56 7 0 -2.919141 -0.496453 0.644999 57 7 0 1.461232 0.949642 -0.373525 58 7 0 2.910879 -0.671968 -0.813749 59 6 0 1.902179 0.455672 -2.809250 60 1 0 2.844377 0.434624 -3.356812 61 1 0 1.373470 1.387301 -3.003659 62 1 0 1.293484 -0.381058 -3.167032 63 6 0 3.748957 -1.544719 -1.570748 64 6 0 3.434715 -2.910467 -1.680434 65 6 0 2.251605 -3.518184 -0.975415 66 6 0 4.282696 -3.724764 -2.440625 67 1 0 4.040213 -4.778754 -2.543048 68 6 0 5.420077 -3.209530 -3.052862 69 1 0 6.064893 -3.857473 -3.638659 70 6 0 5.740852 -1.863218 -2.894409 71 1 0 6.644179 -1.462174 -3.344810 72 6 0 4.922555 -1.012159 -2.146798 73 6 0 5.324612 0.427963 -1.939947 74 1 0 4.684102 1.128628 -2.488098 75 1 0 6.347581 0.589962 -2.286849 76 1 0 5.277000 0.708604 -0.883906 77 1 0 1.828300 -4.338870 -1.561477 78 1 0 1.462332 -2.792700 -0.790547 79 1 0 2.551711 -3.924499 -0.003376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544926 0.0341016 0.0328975 Leave Link 202 at Sun Oct 29 07:59:26 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.4842181559 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2601263345 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.2240918214 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 07:59:26 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29150 LenP2D= 85318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.12D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 777 777 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 07:59:29 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 07:59:29 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001623 -0.000342 0.000046 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97819952779 Leave Link 401 at Sun Oct 29 07:59:38 2023, MaxMem= 1073741824 cpu: 67.3 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28272690904 DIIS: error= 3.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28272690904 IErMin= 1 ErrMin= 3.25D-04 ErrMax= 3.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=5.44D-03 OVMax= 1.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2029.28281186897 Delta-E= -0.000084959926 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28281186897 IErMin= 2 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-01 0.106D+01 Coeff: -0.574D-01 0.106D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.81D-04 DE=-8.50D-05 OVMax= 3.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28285660168 Delta-E= -0.000044732711 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28285660168 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.81D-04 DE=-4.47D-05 OVMax= 7.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -2029.28287926178 Delta-E= -0.000022660097 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28287926178 IErMin= 2 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 2.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D+00 0.861D+00 Coeff: 0.139D+00 0.861D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=8.32D-04 DE=-2.27D-05 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.36D-06 CP: 1.00D+00 1.01D+00 E= -2029.28286916999 Delta-E= 0.000010091788 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28287926178 IErMin= 2 ErrMin= 4.99D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.28D-06 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.278D-02 0.672D+00 0.331D+00 Coeff-En: 0.000D+00 0.739D+00 0.261D+00 Coeff: -0.138D-02 0.706D+00 0.296D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=4.72D-04 DE= 1.01D-05 OVMax= 9.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.01D+00 4.07D-01 E= -2029.28288222821 Delta-E= -0.000013058220 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28288222821 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 3.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.435D+00 0.170D+00 0.400D+00 Coeff: -0.398D-02 0.435D+00 0.170D+00 0.400D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=7.80D-05 DE=-1.31D-05 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.01D+00 3.35D-01 5.03D-01 E= -2029.28288248631 Delta-E= -0.000000258102 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28288248631 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.228D+00 0.863D-01 0.234D+00 0.453D+00 Coeff: -0.221D-02 0.228D+00 0.863D-01 0.234D+00 0.453D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.42D-08 MaxDP=6.72D-06 DE=-2.58D-07 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.23D-08 CP: 1.00D+00 1.01D+00 3.35D-01 5.18D-01 8.31D-01 E= -2029.28288248906 Delta-E= -0.000000002749 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28288248906 IErMin= 6 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-03 0.811D-01 0.299D-01 0.897D-01 0.277D+00 0.523D+00 Coeff: -0.816D-03 0.811D-01 0.299D-01 0.897D-01 0.277D+00 0.523D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=3.41D-06 DE=-2.75D-09 OVMax= 4.89D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.01D+00 3.35D-01 5.19D-01 8.62D-01 CP: 8.02D-01 E= -2029.28288248932 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28288248932 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.943D-02 0.310D-02 0.137D-01 0.927D-01 0.333D+00 Coeff-Com: 0.548D+00 Coeff: -0.110D-03 0.943D-02 0.310D-02 0.137D-01 0.927D-01 0.333D+00 Coeff: 0.548D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.04D-06 DE=-2.60D-10 OVMax= 1.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 1.01D+00 3.35D-01 5.20D-01 8.70D-01 CP: 8.38D-01 6.73D-01 E= -2029.28288248942 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 6.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28288248942 IErMin= 8 ErrMin= 6.50D-08 ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04-0.390D-02-0.166D-02-0.234D-02 0.240D-01 0.142D+00 Coeff-Com: 0.334D+00 0.508D+00 Coeff: 0.296D-04-0.390D-02-0.166D-02-0.234D-02 0.240D-01 0.142D+00 Coeff: 0.334D+00 0.508D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=2.52D-07 DE=-1.00D-10 OVMax= 5.32D-07 SCF Done: E(RB3LYP) = -2029.28288249 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0225 KE= 1.984609050461D+03 PE=-1.577038178144D+04 EE= 6.229265756668D+03 Leave Link 502 at Sun Oct 29 08:03:03 2023, MaxMem= 1073741824 cpu: 1640.0 elap: 205.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29150 LenP2D= 85318. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:03:05 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:03:05 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:04:34 2023, MaxMem= 1073741824 cpu: 704.8 elap: 88.3 (Enter /opt/g16/l716.exe) Dipole =-4.43309302D-01 7.67198731D-01 4.32085045D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000213478 -0.000342041 0.000232458 2 13 -0.000339657 -0.000210606 -0.000032551 3 6 -0.000064255 -0.000067521 0.000045075 4 6 -0.000024497 0.000069924 -0.000024053 5 1 0.000056162 -0.000044109 -0.000057081 6 6 0.000073028 -0.000046346 -0.000002990 7 1 0.000009850 -0.000004550 0.000000500 8 6 0.000003335 0.000051607 -0.000003207 9 1 0.000000541 -0.000009335 0.000000416 10 6 -0.000037169 -0.000004078 -0.000018233 11 6 0.000054135 0.000011871 0.000016204 12 1 0.000001857 -0.000006852 -0.000001618 13 6 -0.000096247 -0.000048377 -0.000015078 14 1 0.000002795 0.000004921 0.000006719 15 6 -0.000036206 0.000033252 -0.000041652 16 1 -0.000011839 -0.000032958 -0.000042476 17 6 0.000166997 0.000017747 0.000032275 18 6 -0.000009948 -0.000061650 0.000002109 19 6 -0.000103883 0.000286864 0.000044034 20 6 -0.000097908 0.000096154 0.000069237 21 6 -0.000112344 -0.000057221 -0.000062506 22 1 0.000040143 0.000057022 -0.000008475 23 1 -0.000028770 0.000020009 -0.000027607 24 1 -0.000015336 0.000002217 -0.000013777 25 6 0.000083284 -0.000118151 -0.000006478 26 1 -0.000017373 -0.000020118 0.000012864 27 1 -0.000054808 0.000049257 -0.000052801 28 1 -0.000029633 0.000054524 0.000046291 29 6 0.000062453 -0.000002451 0.000021690 30 1 -0.000022257 -0.000031434 -0.000029076 31 1 -0.000029246 -0.000096625 -0.000025315 32 1 0.000030004 0.000012336 -0.000026402 33 6 0.000114764 -0.000064526 0.000182589 34 6 -0.000028791 -0.000068695 0.000040499 35 6 0.000016988 0.000026054 -0.000053934 36 1 0.000001713 0.000001954 0.000005130 37 6 0.000038758 -0.000011443 -0.000001334 38 1 0.000000061 -0.000000449 0.000001922 39 6 -0.000024853 0.000013116 -0.000067593 40 1 -0.000010947 0.000005156 -0.000012057 41 6 0.000038461 0.000034976 -0.000001621 42 6 0.000012717 0.000013829 0.000113928 43 1 0.000014036 0.000007782 0.000002420 44 1 0.000006199 -0.000027682 0.000014883 45 1 -0.000001328 0.000028941 -0.000041258 46 6 -0.000021089 -0.000031118 -0.000033806 47 1 0.000038760 -0.000029513 0.000034132 48 1 -0.000073729 0.000100006 0.000007869 49 1 -0.000000016 0.000031858 0.000064597 50 6 0.000343233 0.000425104 -0.000177081 51 53 -0.000067833 0.000033056 -0.000004556 52 53 0.000119108 -0.000002598 -0.000050145 53 53 -0.000070150 0.000029825 0.000067975 54 53 0.000059319 -0.000032312 0.000011630 55 7 0.000116247 0.000131016 -0.000400231 56 7 -0.000138348 -0.000048801 0.000033327 57 7 -0.000188174 0.000068080 0.000371463 58 7 0.000069684 -0.000158040 0.000091315 59 6 0.000071886 -0.000128479 0.000107289 60 1 0.000048138 0.000044309 -0.000030837 61 1 0.000029517 -0.000013362 0.000000843 62 1 -0.000076105 0.000026331 0.000034025 63 6 0.000125232 -0.000195089 -0.000318897 64 6 0.000161814 0.000302783 0.000103460 65 6 0.000136336 -0.000049859 0.000080387 66 6 -0.000269069 -0.000115680 0.000079544 67 1 0.000038514 0.000043472 0.000057564 68 6 0.000044290 -0.000242090 -0.000107634 69 1 0.000006882 0.000016492 0.000028311 70 6 0.000074379 0.000257772 -0.000102458 71 1 0.000006162 -0.000016170 0.000024152 72 6 -0.000282523 -0.000138119 0.000188046 73 6 0.000048127 0.000066833 -0.000085547 74 1 -0.000054051 0.000024805 0.000008174 75 1 -0.000008901 -0.000008832 0.000000383 76 1 -0.000013480 -0.000014659 0.000051072 77 1 -0.000122523 0.000101034 -0.000088826 78 1 -0.000031902 -0.000011532 -0.000047339 79 1 0.000035801 0.000011178 -0.000220270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425104 RMS 0.000101463 Leave Link 716 at Sun Oct 29 08:04:34 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645111 RMS 0.000105194 Search for a local minimum. Step number 39 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10519D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 DE= -5.49D-06 DEPred=-6.51D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 2.8541D+00 1.2276D-01 Trust test= 8.44D-01 RLast= 4.09D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00073 0.00198 0.00263 0.00297 0.00321 Eigenvalues --- 0.00354 0.00418 0.00880 0.00947 0.01046 Eigenvalues --- 0.01289 0.01458 0.01483 0.01495 0.01528 Eigenvalues --- 0.01539 0.01566 0.01598 0.01649 0.01661 Eigenvalues --- 0.01724 0.01778 0.01813 0.01838 0.01889 Eigenvalues --- 0.01921 0.01969 0.01983 0.02015 0.02025 Eigenvalues --- 0.02048 0.02086 0.02098 0.02105 0.02107 Eigenvalues --- 0.02113 0.02125 0.02135 0.02144 0.02154 Eigenvalues --- 0.02159 0.02171 0.02217 0.02276 0.02292 Eigenvalues --- 0.02360 0.02530 0.03077 0.03177 0.04043 Eigenvalues --- 0.04264 0.04548 0.05019 0.05204 0.05249 Eigenvalues --- 0.05282 0.05598 0.05748 0.05787 0.05796 Eigenvalues --- 0.05842 0.05993 0.06236 0.06592 0.07064 Eigenvalues --- 0.07119 0.07153 0.07229 0.07302 0.07346 Eigenvalues --- 0.07356 0.07392 0.07402 0.07868 0.08209 Eigenvalues --- 0.08645 0.08794 0.08905 0.09095 0.10057 Eigenvalues --- 0.11571 0.13123 0.13284 0.14157 0.14649 Eigenvalues --- 0.14818 0.15523 0.15767 0.15880 0.15938 Eigenvalues --- 0.15955 0.15968 0.15983 0.15988 0.15991 Eigenvalues --- 0.15992 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16014 0.16019 0.16022 0.16035 0.16048 Eigenvalues --- 0.16062 0.16087 0.16104 0.16130 0.16193 Eigenvalues --- 0.16235 0.16306 0.16937 0.18229 0.18740 Eigenvalues --- 0.19553 0.19850 0.20468 0.22049 0.22082 Eigenvalues --- 0.22111 0.22152 0.22944 0.23405 0.23444 Eigenvalues --- 0.23483 0.23833 0.23983 0.24610 0.24785 Eigenvalues --- 0.24871 0.24983 0.25033 0.25164 0.25362 Eigenvalues --- 0.25452 0.25685 0.26144 0.27453 0.28069 Eigenvalues --- 0.28791 0.28812 0.29450 0.31684 0.32127 Eigenvalues --- 0.32476 0.32759 0.32902 0.32946 0.33045 Eigenvalues --- 0.33139 0.33310 0.33352 0.33385 0.33471 Eigenvalues --- 0.33580 0.33734 0.33783 0.33838 0.33916 Eigenvalues --- 0.33934 0.33957 0.33987 0.33998 0.34022 Eigenvalues --- 0.34040 0.34058 0.34061 0.34136 0.34163 Eigenvalues --- 0.34214 0.34434 0.34620 0.34799 0.34819 Eigenvalues --- 0.34821 0.34822 0.34861 0.34943 0.34974 Eigenvalues --- 0.34983 0.34995 0.35050 0.35078 0.35345 Eigenvalues --- 0.35599 0.37060 0.37295 0.37825 0.38554 Eigenvalues --- 0.39573 0.39797 0.40318 0.40411 0.40704 Eigenvalues --- 0.41001 0.41307 0.41447 0.41676 0.42207 Eigenvalues --- 0.42338 0.42565 0.42788 0.42875 0.44902 Eigenvalues --- 0.45193 0.45244 0.45404 0.45657 0.46018 Eigenvalues --- 0.46334 0.46352 0.46763 0.49919 0.49979 Eigenvalues --- 0.50553 0.54234 0.58914 0.69703 0.75786 Eigenvalues --- 2.60721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.35039114D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.49D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5752745220D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.91D-07 Info= 0 Equed=N FErr= 4.88D-10 BErr= 5.49D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.95D-06 Info= 0 Equed=N FErr= 4.99D-12 BErr= 3.16D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.60238 -1.98148 0.65208 -0.59289 0.45285 RFO-DIIS coefs: -0.13947 -0.30184 0.24797 0.06039 0.00000 Iteration 1 RMS(Cart)= 0.01537468 RMS(Int)= 0.00018724 Iteration 2 RMS(Cart)= 0.00020339 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000718 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74924 -0.00002 0.00033 -0.00043 -0.00010 4.74915 R2 4.74170 -0.00008 0.00060 -0.00036 0.00024 4.74194 R3 3.62854 0.00031 0.00099 0.00107 0.00206 3.63060 R4 3.61639 -0.00019 -0.00065 -0.00056 -0.00121 3.61519 R5 4.73269 -0.00009 0.00021 0.00042 0.00063 4.73333 R6 4.74932 -0.00006 0.00007 -0.00045 -0.00038 4.74894 R7 3.65753 0.00017 -0.00123 0.00120 -0.00002 3.65751 R8 3.61860 -0.00034 -0.00263 0.00042 -0.00221 3.61638 R9 2.62228 0.00005 -0.00007 0.00009 0.00001 2.62229 R10 2.71090 0.00014 0.00027 -0.00005 0.00022 2.71111 R11 2.68643 -0.00003 -0.00026 0.00015 -0.00011 2.68633 R12 2.04591 0.00007 0.00014 -0.00000 0.00013 2.04605 R13 2.65423 -0.00009 0.00015 -0.00011 0.00003 2.65426 R14 2.05048 0.00001 0.00004 -0.00001 0.00003 2.05051 R15 2.59015 -0.00001 -0.00011 0.00008 -0.00003 2.59012 R16 2.05136 -0.00001 0.00002 -0.00002 0.00000 2.05137 R17 2.67985 0.00006 0.00029 -0.00007 0.00022 2.68007 R18 2.67922 0.00001 0.00001 -0.00004 -0.00002 2.67920 R19 2.73361 0.00012 -0.00021 0.00016 -0.00005 2.73356 R20 2.05152 -0.00001 -0.00000 -0.00000 -0.00000 2.05152 R21 2.58975 0.00002 0.00020 -0.00003 0.00017 2.58992 R22 2.05039 0.00000 0.00004 -0.00002 0.00002 2.05041 R23 2.65461 -0.00008 -0.00014 0.00003 -0.00011 2.65450 R24 2.04825 0.00002 0.00027 -0.00011 0.00016 2.04841 R25 2.62480 0.00002 0.00029 -0.00002 0.00027 2.62506 R26 2.71178 0.00008 -0.00009 0.00004 -0.00005 2.71173 R27 2.69591 -0.00007 -0.00077 0.00045 -0.00032 2.69560 R28 2.91159 0.00007 0.00018 -0.00012 0.00006 2.91165 R29 2.58739 -0.00023 0.00043 -0.00031 0.00012 2.58751 R30 2.53095 0.00033 -0.00082 0.00065 -0.00017 2.53078 R31 2.92442 0.00004 -0.00079 0.00049 -0.00030 2.92412 R32 2.91966 -0.00003 0.00073 -0.00029 0.00044 2.92010 R33 2.91348 -0.00008 -0.00020 -0.00013 -0.00033 2.91315 R34 2.05770 -0.00007 -0.00000 -0.00010 -0.00010 2.05759 R35 2.05695 -0.00004 0.00006 -0.00002 0.00004 2.05699 R36 2.06655 0.00001 0.00009 -0.00004 0.00005 2.06659 R37 2.06807 -0.00002 -0.00002 -0.00003 -0.00005 2.06803 R38 2.06217 -0.00008 0.00012 -0.00015 -0.00003 2.06214 R39 2.06135 0.00007 -0.00002 0.00014 0.00011 2.06146 R40 2.05809 -0.00004 -0.00006 -0.00007 -0.00013 2.05796 R41 2.06321 0.00006 0.00008 -0.00001 0.00007 2.06328 R42 2.06570 0.00003 0.00010 -0.00000 0.00010 2.06580 R43 2.66760 0.00001 -0.00009 -0.00003 -0.00012 2.66748 R44 2.65773 -0.00014 -0.00024 0.00015 -0.00009 2.65764 R45 2.69579 -0.00001 -0.00040 0.00019 -0.00021 2.69558 R46 2.64020 0.00003 -0.00006 0.00004 -0.00002 2.64017 R47 2.85076 0.00007 0.00001 0.00002 0.00003 2.85079 R48 2.05247 0.00000 0.00001 0.00000 0.00002 2.05249 R49 2.63325 0.00003 0.00021 -0.00006 0.00015 2.63341 R50 2.05164 -0.00000 0.00002 -0.00001 0.00001 2.05165 R51 2.62682 0.00005 0.00001 0.00005 0.00006 2.62688 R52 2.05327 0.00000 0.00003 -0.00001 0.00002 2.05330 R53 2.64629 -0.00000 0.00022 -0.00011 0.00011 2.64640 R54 2.84731 0.00003 0.00016 0.00004 0.00020 2.84751 R55 2.06178 -0.00000 0.00004 0.00007 0.00012 2.06189 R56 2.06501 -0.00000 0.00001 0.00001 0.00001 2.06502 R57 2.06952 -0.00004 0.00017 -0.00011 0.00006 2.06958 R58 2.06883 -0.00003 -0.00001 -0.00008 -0.00009 2.06873 R59 2.05440 0.00012 0.00031 0.00003 0.00034 2.05474 R60 2.06834 0.00002 0.00005 0.00002 0.00007 2.06842 R61 2.56772 -0.00018 -0.00082 0.00002 -0.00078 2.56694 R62 2.51910 0.00042 0.00102 0.00015 0.00116 2.52025 R63 2.82480 0.00009 0.00015 -0.00002 0.00013 2.82493 R64 2.69716 -0.00012 -0.00044 0.00011 -0.00033 2.69683 R65 2.05972 -0.00006 0.00008 -0.00007 0.00001 2.05973 R66 2.05734 0.00000 0.00003 0.00002 0.00005 2.05739 R67 2.06891 -0.00004 0.00012 -0.00019 -0.00007 2.06884 R68 2.65642 -0.00026 0.00055 -0.00098 -0.00044 2.65599 R69 2.66765 0.00022 0.00025 -0.00012 0.00013 2.66778 R70 2.84472 0.00008 0.00070 -0.00063 0.00007 2.84479 R71 2.64565 0.00020 -0.00016 0.00042 0.00025 2.64590 R72 2.06679 -0.00016 0.00050 -0.00079 -0.00029 2.06650 R73 2.05577 -0.00003 -0.00156 0.00182 0.00026 2.05604 R74 2.07010 0.00019 0.00058 -0.00030 0.00028 2.07038 R75 2.05293 -0.00003 0.00033 -0.00035 -0.00002 2.05291 R76 2.62797 -0.00009 -0.00026 0.00031 0.00005 2.62802 R77 2.05170 -0.00000 0.00002 0.00001 0.00003 2.05173 R78 2.63247 0.00019 0.00024 -0.00006 0.00019 2.63265 R79 2.05250 -0.00000 0.00002 -0.00001 0.00001 2.05251 R80 2.64078 -0.00011 -0.00027 0.00023 -0.00004 2.64074 R81 2.85241 0.00008 0.00009 0.00000 0.00009 2.85251 R82 2.07152 -0.00001 0.00020 -0.00015 0.00005 2.07157 R83 2.06409 0.00001 -0.00002 0.00002 0.00001 2.06410 R84 2.06685 -0.00005 0.00012 -0.00009 0.00002 2.06687 A1 1.97372 -0.00001 -0.00065 0.00002 -0.00062 1.97310 A2 1.95114 -0.00006 -0.00120 -0.00040 -0.00161 1.94953 A3 2.06694 0.00005 0.00197 0.00020 0.00218 2.06912 A4 2.15883 0.00010 0.00315 0.00038 0.00354 2.16237 A5 1.98338 -0.00004 -0.00255 -0.00014 -0.00268 1.98070 A6 1.22213 -0.00005 -0.00030 -0.00003 -0.00033 1.22180 A7 1.98550 -0.00001 -0.00054 -0.00003 -0.00056 1.98494 A8 2.17242 -0.00003 0.00041 -0.00060 -0.00017 2.17225 A9 1.98895 -0.00013 -0.00076 0.00121 0.00046 1.98941 A10 1.93531 0.00004 0.00098 -0.00050 0.00048 1.93579 A11 2.03871 0.00011 -0.00021 0.00007 -0.00014 2.03857 A12 1.22850 0.00004 0.00031 -0.00005 0.00025 1.22876 A13 2.09182 0.00000 0.00006 -0.00008 -0.00001 2.09180 A14 2.03817 -0.00048 0.00058 -0.00040 0.00018 2.03835 A15 2.14833 0.00047 -0.00081 0.00051 -0.00030 2.14803 A16 2.06305 -0.00006 -0.00002 -0.00006 -0.00008 2.06296 A17 2.13978 0.00010 -0.00011 0.00018 0.00007 2.13985 A18 2.07971 -0.00004 0.00008 -0.00009 -0.00001 2.07970 A19 2.09017 0.00001 -0.00003 0.00002 -0.00001 2.09016 A20 2.07919 -0.00005 0.00001 -0.00007 -0.00005 2.07914 A21 2.11336 0.00003 0.00000 0.00005 0.00005 2.11341 A22 2.11122 -0.00001 0.00007 -0.00001 0.00006 2.11128 A23 2.10624 0.00002 0.00004 -0.00003 0.00001 2.10625 A24 2.06536 -0.00001 -0.00013 0.00005 -0.00008 2.06528 A25 2.06495 -0.00012 0.00000 -0.00010 -0.00010 2.06485 A26 2.10929 0.00007 -0.00010 0.00011 0.00001 2.10930 A27 2.10884 0.00005 0.00010 -0.00000 0.00010 2.10894 A28 2.06490 -0.00002 0.00011 -0.00010 0.00001 2.06492 A29 2.10742 0.00004 -0.00001 0.00008 0.00007 2.10748 A30 2.11085 -0.00002 -0.00010 0.00002 -0.00008 2.11077 A31 2.11383 0.00002 0.00002 -0.00002 -0.00000 2.11383 A32 2.07962 -0.00006 -0.00006 -0.00007 -0.00013 2.07949 A33 2.08944 0.00003 0.00003 0.00009 0.00012 2.08955 A34 2.07781 0.00000 0.00016 -0.00005 0.00011 2.07792 A35 2.14000 0.00005 -0.00010 0.00005 -0.00004 2.13996 A36 2.06463 -0.00005 -0.00013 0.00002 -0.00012 2.06451 A37 2.09131 0.00007 0.00010 0.00003 0.00014 2.09144 A38 2.02430 -0.00037 -0.00058 -0.00002 -0.00061 2.02368 A39 2.16654 0.00030 0.00034 0.00000 0.00034 2.16688 A40 2.03754 -0.00014 0.00001 -0.00006 -0.00005 2.03749 A41 2.20668 0.00029 0.00007 0.00016 0.00022 2.20690 A42 2.03878 -0.00015 -0.00010 -0.00008 -0.00018 2.03860 A43 2.17654 -0.00013 0.00151 -0.00043 0.00109 2.17763 A44 2.20943 0.00024 -0.00131 0.00053 -0.00077 2.20866 A45 1.89547 -0.00011 -0.00025 -0.00004 -0.00029 1.89518 A46 1.91460 0.00007 0.00087 -0.00021 0.00066 1.91526 A47 1.94627 -0.00005 -0.00159 0.00011 -0.00148 1.94479 A48 1.93719 0.00004 0.00054 0.00043 0.00098 1.93816 A49 1.87086 0.00005 -0.00087 0.00058 -0.00029 1.87057 A50 1.88046 -0.00015 0.00022 -0.00083 -0.00061 1.87985 A51 1.91213 0.00005 0.00084 -0.00011 0.00073 1.91286 A52 1.94999 -0.00004 0.00030 -0.00014 0.00015 1.95014 A53 1.95762 0.00003 0.00039 -0.00000 0.00038 1.95800 A54 1.88349 0.00000 -0.00006 -0.00007 -0.00013 1.88336 A55 1.90468 0.00001 -0.00027 0.00021 -0.00006 1.90462 A56 1.88012 0.00000 -0.00037 0.00000 -0.00036 1.87976 A57 1.88512 -0.00001 -0.00002 0.00000 -0.00002 1.88511 A58 1.88670 -0.00003 -0.00009 0.00009 0.00000 1.88670 A59 1.94548 0.00004 -0.00085 0.00053 -0.00032 1.94516 A60 1.96087 -0.00005 0.00049 -0.00043 0.00006 1.96092 A61 1.87864 -0.00001 0.00033 -0.00017 0.00016 1.87880 A62 1.88050 0.00003 -0.00000 0.00005 0.00004 1.88054 A63 1.90857 0.00002 0.00015 -0.00007 0.00008 1.90865 A64 1.96806 0.00007 -0.00004 0.00053 0.00049 1.96855 A65 1.94182 -0.00007 -0.00037 -0.00022 -0.00059 1.94123 A66 1.89403 -0.00003 0.00026 -0.00037 -0.00010 1.89392 A67 1.89464 0.00003 0.00055 0.00001 0.00056 1.89520 A68 1.88394 -0.00001 -0.00002 -0.00006 -0.00008 1.88386 A69 1.87844 0.00002 -0.00039 0.00008 -0.00030 1.87814 A70 2.11665 0.00004 0.00063 -0.00022 0.00041 2.11706 A71 2.05557 0.00021 -0.00061 0.00051 -0.00010 2.05547 A72 2.10617 -0.00025 -0.00001 -0.00035 -0.00036 2.10581 A73 2.06609 -0.00004 -0.00019 0.00003 -0.00016 2.06593 A74 2.12547 0.00007 -0.00050 0.00016 -0.00034 2.12513 A75 2.09013 -0.00003 0.00069 -0.00016 0.00053 2.09065 A76 2.07539 -0.00000 0.00010 -0.00002 0.00008 2.07546 A77 2.11237 0.00000 -0.00013 0.00004 -0.00009 2.11228 A78 2.09528 0.00000 0.00004 -0.00002 0.00002 2.09529 A79 2.09626 0.00001 -0.00005 -0.00001 -0.00006 2.09619 A80 2.08925 -0.00001 0.00016 -0.00001 0.00015 2.08940 A81 2.09757 0.00001 -0.00010 0.00002 -0.00009 2.09748 A82 2.09554 0.00002 0.00002 0.00002 0.00005 2.09558 A83 2.11642 -0.00003 0.00003 -0.00009 -0.00007 2.11636 A84 2.07123 0.00000 -0.00005 0.00007 0.00002 2.07125 A85 2.06319 0.00004 -0.00041 0.00017 -0.00024 2.06295 A86 2.14090 -0.00016 0.00018 -0.00014 0.00004 2.14093 A87 2.07908 0.00012 0.00023 -0.00002 0.00020 2.07928 A88 1.97220 0.00002 0.00005 -0.00021 -0.00016 1.97204 A89 1.93032 -0.00003 0.00003 -0.00008 -0.00005 1.93027 A90 1.93204 0.00004 -0.00020 0.00033 0.00013 1.93217 A91 1.88630 0.00001 0.00012 0.00003 0.00015 1.88646 A92 1.85804 -0.00002 0.00005 -0.00004 0.00002 1.85805 A93 1.88116 -0.00001 -0.00005 -0.00003 -0.00008 1.88107 A94 1.93541 -0.00002 -0.00020 0.00009 -0.00012 1.93529 A95 1.96789 -0.00000 0.00046 -0.00017 0.00029 1.96819 A96 1.92816 -0.00003 -0.00003 -0.00013 -0.00017 1.92799 A97 1.87839 0.00002 0.00008 0.00013 0.00021 1.87861 A98 1.87564 0.00003 0.00027 0.00004 0.00031 1.87595 A99 1.87468 -0.00000 -0.00059 0.00006 -0.00053 1.87415 A100 1.93830 -0.00012 -0.00100 0.00044 -0.00057 1.93774 A101 2.16981 0.00006 0.00194 -0.00076 0.00118 2.17099 A102 2.17362 0.00005 -0.00095 0.00039 -0.00056 2.17306 A103 2.19017 -0.00013 -0.00086 -0.00034 -0.00120 2.18897 A104 1.57153 0.00006 -0.00023 -0.00016 -0.00039 1.57114 A105 2.12695 -0.00001 -0.00047 0.00017 -0.00029 2.12666 A106 1.59214 0.00010 0.00077 0.00021 0.00099 1.59312 A107 2.40529 -0.00039 -0.00229 -0.00043 -0.00271 2.40258 A108 2.28569 0.00029 0.00141 0.00022 0.00163 2.28732 A109 2.27894 -0.00033 0.00213 -0.00127 0.00086 2.27980 A110 1.54142 0.00002 0.00021 -0.00028 -0.00006 1.54136 A111 2.07393 0.00022 0.00107 0.00034 0.00140 2.07533 A112 1.56964 0.00006 0.00027 -0.00001 0.00027 1.56991 A113 2.53160 -0.00065 -0.00049 -0.00076 -0.00122 2.53038 A114 2.17291 0.00059 0.00006 0.00087 0.00099 2.17390 A115 1.94809 -0.00002 -0.00103 0.00027 -0.00076 1.94732 A116 1.93717 -0.00002 0.00056 -0.00031 0.00025 1.93742 A117 1.87182 0.00009 0.00024 0.00043 0.00068 1.87250 A118 1.92476 -0.00000 0.00034 -0.00032 0.00003 1.92478 A119 1.87725 -0.00003 -0.00045 0.00005 -0.00040 1.87685 A120 1.90249 -0.00002 0.00032 -0.00010 0.00022 1.90271 A121 2.09927 -0.00046 0.00097 -0.00184 -0.00086 2.09841 A122 2.06452 0.00044 -0.00129 0.00191 0.00062 2.06514 A123 2.11828 0.00002 0.00029 -0.00007 0.00021 2.11849 A124 2.13101 -0.00023 0.00257 -0.00327 -0.00068 2.13033 A125 2.06243 0.00005 -0.00039 0.00033 -0.00005 2.06238 A126 2.08924 0.00017 -0.00223 0.00291 0.00069 2.08993 A127 1.93494 -0.00008 -0.00026 -0.00061 -0.00087 1.93408 A128 1.96121 0.00000 -0.00043 0.00041 -0.00002 1.96120 A129 1.92837 0.00005 0.00100 -0.00047 0.00053 1.92890 A130 1.88669 0.00006 0.00126 -0.00002 0.00124 1.88794 A131 1.87884 0.00004 -0.00138 0.00152 0.00014 1.87898 A132 1.87059 -0.00008 -0.00024 -0.00078 -0.00102 1.86958 A133 2.07179 0.00001 0.00036 -0.00014 0.00022 2.07201 A134 2.11640 -0.00005 0.00009 -0.00017 -0.00009 2.11632 A135 2.09498 0.00004 -0.00044 0.00031 -0.00013 2.09485 A136 2.09690 0.00002 -0.00063 0.00048 -0.00015 2.09676 A137 2.09015 -0.00001 0.00037 -0.00028 0.00009 2.09024 A138 2.09599 -0.00001 0.00026 -0.00019 0.00007 2.09606 A139 2.09578 -0.00003 0.00043 -0.00037 0.00006 2.09584 A140 2.11134 0.00003 -0.00022 0.00010 -0.00012 2.11122 A141 2.07600 0.00001 -0.00022 0.00027 0.00006 2.07606 A142 2.06618 -0.00004 -0.00009 0.00006 -0.00003 2.06615 A143 2.12405 0.00006 -0.00029 -0.00012 -0.00041 2.12364 A144 2.09254 -0.00002 0.00040 0.00002 0.00042 2.09295 A145 1.96672 0.00007 -0.00075 0.00078 0.00003 1.96675 A146 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0.00187 -3.08560 D194 -3.14120 0.00002 -0.00017 0.00033 0.00016 -3.14104 D195 0.01811 -0.00000 -0.00010 -0.00046 -0.00056 0.01754 D196 0.00592 0.00001 0.00023 -0.00018 0.00005 0.00596 D197 -3.11796 -0.00001 0.00030 -0.00096 -0.00068 -3.11864 D198 3.10866 0.00000 0.00017 0.00014 0.00031 3.10898 D199 -0.02014 0.00001 0.00066 -0.00049 0.00018 -0.01996 D200 -0.01523 -0.00002 0.00025 -0.00065 -0.00041 -0.01563 D201 3.13916 -0.00001 0.00074 -0.00128 -0.00054 3.13861 D202 -0.01656 -0.00002 -0.00035 0.00066 0.00031 -0.01625 D203 3.09455 -0.00004 0.00017 -0.00091 -0.00075 3.09380 D204 3.13768 -0.00001 0.00013 0.00004 0.00017 3.13785 D205 -0.03440 -0.00003 0.00065 -0.00152 -0.00088 -0.03528 D206 -1.25577 -0.00004 0.00644 -0.00248 0.00396 -1.25181 D207 2.93964 -0.00003 0.00690 -0.00282 0.00408 2.94372 D208 0.84529 -0.00001 0.00588 -0.00214 0.00374 0.84903 D209 1.91735 -0.00002 0.00590 -0.00086 0.00504 1.92239 D210 -0.17043 -0.00001 0.00636 -0.00120 0.00516 -0.16527 D211 -2.26478 0.00002 0.00534 -0.00052 0.00482 -2.25996 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.103326 0.001800 NO RMS Displacement 0.015374 0.001200 NO Predicted change in Energy=-1.634771D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:04:34 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.72D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.223171 -0.083715 -1.083264 2 13 0 2.504954 -0.023399 0.935099 3 6 0 -1.199839 2.428961 0.148305 4 6 0 -2.325213 3.218483 0.337453 5 1 0 -3.268890 2.725475 0.534184 6 6 0 -2.292725 4.619076 0.236897 7 1 0 -3.196697 5.192790 0.413231 8 6 0 -1.122149 5.235183 -0.121986 9 1 0 -1.068694 6.314149 -0.228587 10 6 0 0.041552 4.473068 -0.398319 11 6 0 1.203534 5.155822 -0.838446 12 1 0 1.160137 6.236217 -0.935558 13 6 0 2.349821 4.466917 -1.138076 14 1 0 3.243215 4.983668 -1.472896 15 6 0 2.371587 3.071730 -0.976339 16 1 0 3.297106 2.535696 -1.152640 17 6 0 1.264166 2.350271 -0.548810 18 6 0 0.037599 3.033842 -0.253091 19 6 0 -2.166181 0.458324 1.212543 20 6 0 -2.108536 0.818605 2.709496 21 6 0 -2.007316 -0.473741 3.554462 22 1 0 -1.171095 -1.096360 3.240397 23 1 0 -2.922879 -1.061349 3.518122 24 1 0 -1.833265 -0.182931 4.594213 25 6 0 -3.386679 1.560252 3.161279 26 1 0 -3.300162 1.764997 4.232821 27 1 0 -4.277283 0.947501 3.012414 28 1 0 -3.515058 2.515093 2.649604 29 6 0 -0.871033 1.682451 3.023814 30 1 0 -0.938485 2.684809 2.603444 31 1 0 0.043159 1.211835 2.656539 32 1 0 -0.780888 1.777878 4.109077 33 6 0 -3.841947 -1.420302 1.223619 34 6 0 -5.202682 -1.048479 1.275354 35 6 0 -6.120492 -1.960505 1.802401 36 1 0 -7.167509 -1.677613 1.860756 37 6 0 -5.714070 -3.223512 2.228527 38 1 0 -6.440402 -3.921325 2.633759 39 6 0 -4.378723 -3.592526 2.114457 40 1 0 -4.059558 -4.583979 2.423911 41 6 0 -3.421274 -2.707317 1.603720 42 6 0 -5.689246 0.263797 0.712342 43 1 0 -5.054777 1.107419 0.988499 44 1 0 -6.704714 0.476419 1.055484 45 1 0 -5.705710 0.233186 -0.382283 46 6 0 -1.989001 -3.161461 1.490079 47 1 0 -1.602450 -3.480702 2.463265 48 1 0 -1.329581 -2.383606 1.112749 49 1 0 -1.911002 -4.014919 0.809208 50 6 0 2.104649 0.249805 -1.345589 51 53 0 -3.638515 1.269265 -2.658739 52 53 0 -1.102210 -2.032992 -2.197031 53 53 0 1.575072 -1.759941 2.482227 54 53 0 4.218780 1.470904 2.005229 55 7 0 -1.380875 1.022170 0.242891 56 7 0 -2.921218 -0.494042 0.650002 57 7 0 1.461971 0.948462 -0.373991 58 7 0 2.904927 -0.677631 -0.818264 59 6 0 1.885676 0.445232 -2.811381 60 1 0 2.825379 0.424588 -3.363244 61 1 0 1.354070 1.375200 -3.005998 62 1 0 1.277461 -0.393913 -3.164171 63 6 0 3.735287 -1.556292 -1.576600 64 6 0 3.415766 -2.921327 -1.676500 65 6 0 2.236010 -3.520449 -0.958547 66 6 0 4.256150 -3.742822 -2.437631 67 1 0 4.009388 -4.796460 -2.533109 68 6 0 5.391537 -3.234874 -3.059637 69 1 0 6.030252 -3.888300 -3.646056 70 6 0 5.717780 -1.888659 -2.910951 71 1 0 6.619551 -1.493164 -3.369315 72 6 0 4.906869 -1.030699 -2.163219 73 6 0 5.314816 0.409161 -1.965936 74 1 0 4.670464 1.109516 -2.510016 75 1 0 6.334498 0.567205 -2.324171 76 1 0 5.278686 0.693831 -0.910507 77 1 0 1.835296 -4.373102 -1.513754 78 1 0 1.431776 -2.802341 -0.812646 79 1 0 2.531899 -3.879234 0.033452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544646 0.0340792 0.0328465 Leave Link 202 at Sun Oct 29 08:04:34 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.3689233563 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2599819340 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.1089414222 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:04:34 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29153 LenP2D= 85315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 777 777 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:04:37 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:04:38 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000039 -0.001644 0.000624 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97821124566 Leave Link 401 at Sun Oct 29 08:04:46 2023, MaxMem= 1073741824 cpu: 67.1 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28196968968 DIIS: error= 7.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28196968968 IErMin= 1 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=5.75D-03 OVMax= 6.29D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.35D-04 CP: 1.00D+00 E= -2029.28285218675 Delta-E= -0.000882497069 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28285218675 IErMin= 2 ErrMin= 7.11D-05 ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-06 BMatP= 5.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-01 0.108D+01 Coeff: -0.760D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=7.36D-04 DE=-8.82D-04 OVMax= 7.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28288001725 Delta-E= -0.000027830507 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28288001725 IErMin= 1 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=7.36D-04 DE=-2.78D-05 OVMax= 1.03D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2029.28289872666 Delta-E= -0.000018709406 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28289872666 IErMin= 2 ErrMin= 7.35D-05 ErrMax= 7.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00 0.715D+00 Coeff: 0.285D+00 0.715D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.01D-03 DE=-1.87D-05 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.00D+00 E= -2029.28288809679 Delta-E= 0.000010629872 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28289872666 IErMin= 2 ErrMin= 7.35D-05 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 8.95D-06 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: 0.452D-02 0.598D+00 0.397D+00 Coeff-En: 0.000D+00 0.638D+00 0.362D+00 Coeff: 0.214D-02 0.619D+00 0.379D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=5.59D-04 DE= 1.06D-05 OVMax= 9.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 1.01D+00 4.53D-01 E= -2029.28290710265 Delta-E= -0.000019005861 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28290710265 IErMin= 4 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 8.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-02 0.390D+00 0.239D+00 0.374D+00 Coeff: -0.342D-02 0.390D+00 0.239D+00 0.374D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=7.28D-05 DE=-1.90D-05 OVMax= 2.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.01D+00 4.15D-01 4.14D-01 E= -2029.28290755275 Delta-E= -0.000000450098 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28290755275 IErMin= 5 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.210D+00 0.127D+00 0.223D+00 0.442D+00 Coeff: -0.222D-02 0.210D+00 0.127D+00 0.223D+00 0.442D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=7.82D-06 DE=-4.50D-07 OVMax= 3.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 4.13D-01 4.38D-01 6.44D-01 E= -2029.28290756182 Delta-E= -0.000000009071 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28290756182 IErMin= 6 ErrMin= 5.65D-07 ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 8.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.930D-01 0.561D-01 0.102D+00 0.268D+00 0.483D+00 Coeff: -0.104D-02 0.930D-01 0.561D-01 0.102D+00 0.268D+00 0.483D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=3.93D-06 DE=-9.07D-09 OVMax= 7.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.01D+00 4.12D-01 4.33D-01 6.77D-01 CP: 8.20D-01 E= -2029.28290756241 Delta-E= -0.000000000592 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28290756241 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-03 0.269D-01 0.162D-01 0.302D-01 0.101D+00 0.287D+00 Coeff-Com: 0.539D+00 Coeff: -0.317D-03 0.269D-01 0.162D-01 0.302D-01 0.101D+00 0.287D+00 Coeff: 0.539D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.44D-06 DE=-5.92D-10 OVMax= 2.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.01D+00 4.12D-01 4.34D-01 6.81D-01 CP: 8.52D-01 7.48D-01 E= -2029.28290756251 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28290756251 IErMin= 8 ErrMin= 6.80D-08 ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 7.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-05-0.537D-03-0.328D-03-0.617D-04 0.141D-01 0.929D-01 Coeff-Com: 0.350D+00 0.544D+00 Coeff: -0.489D-05-0.537D-03-0.328D-03-0.617D-04 0.141D-01 0.929D-01 Coeff: 0.350D+00 0.544D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=4.20D-07 DE=-1.02D-10 OVMax= 9.28D-07 SCF Done: E(RB3LYP) = -2029.28290756 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0225 KE= 1.984606468547D+03 PE=-1.577013891967D+04 EE= 6.229140602133D+03 Leave Link 502 at Sun Oct 29 08:08:14 2023, MaxMem= 1073741824 cpu: 1656.4 elap: 207.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29153 LenP2D= 85315. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:08:16 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:08:16 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:09:45 2023, MaxMem= 1073741824 cpu: 709.8 elap: 88.9 (Enter /opt/g16/l716.exe) Dipole =-4.58089956D-01 7.55605940D-01 4.66416469D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000142675 -0.000184360 0.000158535 2 13 -0.000217348 -0.000272600 -0.000211010 3 6 -0.000111240 -0.000033302 0.000061104 4 6 -0.000011264 0.000056618 0.000018380 5 1 0.000008052 -0.000012676 -0.000048106 6 6 0.000072888 -0.000069192 -0.000022086 7 1 -0.000000744 -0.000007157 0.000013087 8 6 -0.000062365 0.000025534 0.000008167 9 1 0.000006684 -0.000012421 0.000006328 10 6 0.000032091 0.000064794 -0.000002845 11 6 -0.000001086 -0.000020462 -0.000000575 12 1 0.000007370 -0.000007933 0.000008153 13 6 -0.000035641 -0.000000924 0.000003076 14 1 0.000007923 -0.000000131 -0.000008096 15 6 0.000019680 -0.000043139 -0.000028060 16 1 0.000019016 -0.000010186 0.000006762 17 6 -0.000030778 0.000170382 -0.000074899 18 6 0.000033785 -0.000081736 0.000016461 19 6 -0.000189254 0.000129977 -0.000045279 20 6 0.000061403 0.000263197 0.000131951 21 6 -0.000096372 -0.000167943 -0.000101340 22 1 0.000010904 0.000043899 0.000008508 23 1 -0.000033466 0.000042224 -0.000019174 24 1 -0.000001321 0.000006806 0.000002004 25 6 -0.000040846 -0.000109608 0.000002408 26 1 0.000001081 -0.000011305 0.000006959 27 1 -0.000020569 0.000051111 -0.000038447 28 1 -0.000023304 0.000016905 0.000019550 29 6 0.000015292 -0.000009045 -0.000001459 30 1 -0.000018378 -0.000016177 -0.000013452 31 1 -0.000016443 -0.000037555 0.000007049 32 1 0.000036944 0.000001246 -0.000005794 33 6 0.000077029 -0.000012392 0.000114563 34 6 -0.000040877 -0.000074771 0.000017434 35 6 0.000011547 -0.000018520 -0.000062217 36 1 -0.000005135 -0.000002848 0.000007833 37 6 0.000049873 0.000024478 0.000009572 38 1 -0.000002496 0.000005557 -0.000003338 39 6 -0.000066994 0.000031166 -0.000046283 40 1 -0.000001515 0.000013446 -0.000011196 41 6 0.000081854 -0.000013809 -0.000027019 42 6 0.000023473 -0.000006417 0.000090940 43 1 0.000006483 0.000008275 -0.000013353 44 1 -0.000002587 -0.000022675 0.000017522 45 1 -0.000008084 0.000035633 -0.000050469 46 6 -0.000082620 -0.000005933 -0.000018631 47 1 0.000025193 -0.000030033 0.000031499 48 1 -0.000023148 0.000025182 -0.000011729 49 1 0.000006814 0.000038527 0.000044793 50 6 0.000021369 0.000081061 -0.000252908 51 53 -0.000051434 0.000023392 -0.000018988 52 53 0.000070109 0.000001838 -0.000022367 53 53 0.000022326 0.000062776 0.000024233 54 53 0.000041007 0.000007818 -0.000003767 55 7 0.000137164 0.000112543 -0.000377937 56 7 -0.000051579 -0.000101001 0.000164972 57 7 0.000042521 -0.000007559 0.000433312 58 7 0.000228957 0.000018890 0.000311835 59 6 0.000072669 -0.000120460 0.000027469 60 1 0.000053190 0.000077304 -0.000002159 61 1 0.000024334 -0.000016670 -0.000012129 62 1 -0.000059672 0.000030952 0.000014719 63 6 -0.000036488 0.000027214 -0.000214903 64 6 0.000062161 -0.000092661 0.000154272 65 6 -0.000078295 -0.000120150 -0.000025920 66 6 -0.000150366 -0.000047937 0.000021848 67 1 0.000040132 0.000059389 0.000023122 68 6 -0.000002340 -0.000098181 -0.000048920 69 1 -0.000000984 0.000030240 0.000010859 70 6 0.000064658 0.000120931 -0.000046917 71 1 0.000006348 -0.000020490 0.000019290 72 6 -0.000097943 -0.000117537 0.000053932 73 6 0.000054068 0.000067216 0.000011347 74 1 -0.000073802 0.000018204 -0.000023758 75 1 -0.000010710 -0.000011822 -0.000026942 76 1 -0.000013459 -0.000023703 0.000050365 77 1 -0.000019137 0.000148842 -0.000048885 78 1 0.000060234 0.000056216 -0.000064486 79 1 0.000030783 0.000073635 -0.000078368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433312 RMS 0.000081656 Leave Link 716 at Sun Oct 29 08:09:45 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409736 RMS 0.000068695 Search for a local minimum. Step number 40 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68695D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 DE= -2.51D-05 DEPred=-1.63D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.8541D+00 3.7822D-01 Trust test= 1.53D+00 RLast= 1.26D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00068 0.00188 0.00260 0.00273 0.00309 Eigenvalues --- 0.00322 0.00398 0.00878 0.00947 0.01058 Eigenvalues --- 0.01280 0.01459 0.01485 0.01495 0.01528 Eigenvalues --- 0.01540 0.01571 0.01626 0.01650 0.01662 Eigenvalues --- 0.01726 0.01778 0.01814 0.01840 0.01891 Eigenvalues --- 0.01928 0.01972 0.01980 0.02015 0.02025 Eigenvalues --- 0.02052 0.02086 0.02102 0.02105 0.02108 Eigenvalues --- 0.02117 0.02125 0.02136 0.02146 0.02154 Eigenvalues --- 0.02158 0.02176 0.02217 0.02277 0.02295 Eigenvalues --- 0.02356 0.02581 0.03044 0.03165 0.04041 Eigenvalues --- 0.04334 0.04597 0.04995 0.05204 0.05248 Eigenvalues --- 0.05278 0.05592 0.05749 0.05787 0.05795 Eigenvalues --- 0.05838 0.05998 0.06263 0.06611 0.07070 Eigenvalues --- 0.07127 0.07146 0.07243 0.07301 0.07351 Eigenvalues --- 0.07367 0.07399 0.07482 0.07912 0.08290 Eigenvalues --- 0.08657 0.08795 0.08904 0.09087 0.10005 Eigenvalues --- 0.11547 0.13049 0.13413 0.14098 0.14728 Eigenvalues --- 0.14770 0.15458 0.15768 0.15867 0.15943 Eigenvalues --- 0.15956 0.15971 0.15983 0.15990 0.15991 Eigenvalues --- 0.15992 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16019 0.16026 0.16038 0.16047 Eigenvalues --- 0.16063 0.16090 0.16111 0.16128 0.16207 Eigenvalues --- 0.16270 0.16322 0.16816 0.18245 0.18834 Eigenvalues --- 0.19651 0.19821 0.20363 0.22048 0.22082 Eigenvalues --- 0.22112 0.22163 0.22891 0.23406 0.23448 Eigenvalues --- 0.23503 0.23848 0.23982 0.24628 0.24734 Eigenvalues --- 0.24905 0.24952 0.25075 0.25148 0.25366 Eigenvalues --- 0.25435 0.25651 0.26270 0.27689 0.28087 Eigenvalues --- 0.28801 0.28877 0.29457 0.31711 0.32127 Eigenvalues --- 0.32499 0.32765 0.32895 0.32952 0.33057 Eigenvalues --- 0.33149 0.33317 0.33350 0.33386 0.33459 Eigenvalues --- 0.33579 0.33734 0.33809 0.33836 0.33929 Eigenvalues --- 0.33935 0.33959 0.33987 0.34006 0.34029 Eigenvalues --- 0.34046 0.34059 0.34075 0.34129 0.34166 Eigenvalues --- 0.34257 0.34507 0.34635 0.34807 0.34819 Eigenvalues --- 0.34822 0.34825 0.34863 0.34944 0.34974 Eigenvalues --- 0.34986 0.35012 0.35055 0.35080 0.35354 Eigenvalues --- 0.35578 0.37118 0.37290 0.37933 0.38613 Eigenvalues --- 0.39724 0.39805 0.40317 0.40424 0.40707 Eigenvalues --- 0.40925 0.41316 0.41344 0.41693 0.42294 Eigenvalues --- 0.42552 0.42756 0.42832 0.42942 0.44978 Eigenvalues --- 0.45191 0.45247 0.45348 0.45700 0.46044 Eigenvalues --- 0.46335 0.46372 0.46747 0.49870 0.49982 Eigenvalues --- 0.51130 0.54331 0.57716 0.67716 0.78402 Eigenvalues --- 2.68114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.66457486D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.51D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3910671548D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.25D-07 Info= 0 Equed=N FErr= 5.71D-11 BErr= 5.50D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.47817 -0.05554 0.01419 -0.26173 -0.15993 RFO-DIIS coefs: 0.17108 -0.26539 -0.03723 -0.04494 0.16130 Iteration 1 RMS(Cart)= 0.01372228 RMS(Int)= 0.00014477 Iteration 2 RMS(Cart)= 0.00015662 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000716 ITry= 1 IFail=0 DXMaxC= 9.31D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74915 -0.00002 0.00016 -0.00029 -0.00013 4.74902 R2 4.74194 -0.00005 0.00043 -0.00011 0.00031 4.74225 R3 3.63060 0.00022 0.00113 0.00067 0.00180 3.63240 R4 3.61519 -0.00013 -0.00079 -0.00025 -0.00104 3.61415 R5 4.73333 -0.00005 0.00040 -0.00016 0.00024 4.73357 R6 4.74894 -0.00002 0.00004 -0.00013 -0.00009 4.74884 R7 3.65751 0.00017 -0.00098 0.00111 0.00015 3.65765 R8 3.61638 -0.00006 -0.00233 0.00071 -0.00163 3.61476 R9 2.62229 0.00000 -0.00006 0.00001 -0.00005 2.62224 R10 2.71111 -0.00012 0.00021 -0.00019 0.00002 2.71114 R11 2.68633 -0.00004 -0.00026 0.00015 -0.00010 2.68622 R12 2.04605 0.00001 0.00017 -0.00013 0.00004 2.04609 R13 2.65426 -0.00004 0.00011 -0.00011 -0.00000 2.65426 R14 2.05051 -0.00001 0.00004 -0.00003 0.00001 2.05052 R15 2.59012 0.00008 -0.00007 0.00007 0.00000 2.59012 R16 2.05137 -0.00001 0.00001 -0.00003 -0.00002 2.05135 R17 2.68007 0.00000 0.00028 -0.00015 0.00013 2.68020 R18 2.67920 0.00001 0.00001 -0.00004 -0.00003 2.67916 R19 2.73356 -0.00001 -0.00015 0.00012 -0.00003 2.73354 R20 2.05152 -0.00001 -0.00000 -0.00001 -0.00002 2.05151 R21 2.58992 0.00005 0.00019 -0.00005 0.00014 2.59006 R22 2.05041 -0.00001 0.00003 -0.00004 -0.00000 2.05040 R23 2.65450 0.00002 -0.00012 0.00004 -0.00008 2.65441 R24 2.04841 -0.00001 0.00023 -0.00013 0.00009 2.04851 R25 2.62506 -0.00007 0.00029 -0.00016 0.00013 2.62519 R26 2.71173 -0.00011 -0.00006 -0.00007 -0.00013 2.71160 R27 2.69560 0.00005 -0.00057 0.00033 -0.00023 2.69537 R28 2.91165 -0.00000 0.00019 -0.00017 0.00003 2.91167 R29 2.58751 -0.00024 0.00037 -0.00038 -0.00002 2.58749 R30 2.53078 0.00029 -0.00063 0.00043 -0.00019 2.53058 R31 2.92412 0.00012 -0.00061 0.00051 -0.00011 2.92401 R32 2.92010 -0.00009 0.00059 -0.00033 0.00026 2.92036 R33 2.91315 -0.00005 -0.00024 -0.00005 -0.00029 2.91286 R34 2.05759 -0.00003 -0.00003 -0.00010 -0.00013 2.05746 R35 2.05699 -0.00005 0.00005 -0.00007 -0.00002 2.05697 R36 2.06659 -0.00000 0.00007 -0.00005 0.00003 2.06662 R37 2.06803 -0.00001 -0.00002 -0.00002 -0.00004 2.06799 R38 2.06214 -0.00005 0.00009 -0.00011 -0.00002 2.06212 R39 2.06146 0.00002 0.00003 -0.00001 0.00002 2.06148 R40 2.05796 -0.00002 -0.00009 -0.00001 -0.00010 2.05786 R41 2.06328 0.00003 0.00005 -0.00004 0.00001 2.06330 R42 2.06580 0.00001 0.00010 -0.00004 0.00006 2.06586 R43 2.66748 -0.00002 -0.00011 -0.00003 -0.00014 2.66734 R44 2.65764 -0.00005 -0.00019 0.00007 -0.00012 2.65752 R45 2.69558 0.00000 -0.00035 0.00018 -0.00017 2.69541 R46 2.64017 0.00002 -0.00006 0.00003 -0.00003 2.64015 R47 2.85079 0.00004 0.00001 0.00005 0.00005 2.85084 R48 2.05249 -0.00000 0.00001 -0.00002 -0.00000 2.05248 R49 2.63341 -0.00002 0.00019 -0.00011 0.00009 2.63349 R50 2.05165 -0.00000 0.00002 -0.00002 -0.00000 2.05165 R51 2.62688 0.00004 0.00002 0.00003 0.00006 2.62694 R52 2.05330 -0.00001 0.00003 -0.00003 -0.00000 2.05329 R53 2.64640 -0.00005 0.00018 -0.00014 0.00005 2.64644 R54 2.84751 0.00006 0.00017 0.00007 0.00023 2.84775 R55 2.06189 0.00001 0.00009 0.00004 0.00013 2.06202 R56 2.06502 -0.00001 0.00000 -0.00002 -0.00001 2.06501 R57 2.06958 -0.00005 0.00014 -0.00015 -0.00001 2.06957 R58 2.06873 -0.00003 -0.00004 -0.00006 -0.00010 2.06864 R59 2.05474 0.00003 0.00031 -0.00011 0.00019 2.05493 R60 2.06842 -0.00000 0.00007 -0.00004 0.00003 2.06845 R61 2.56694 -0.00016 -0.00080 -0.00015 -0.00095 2.56599 R62 2.52025 0.00006 0.00106 -0.00030 0.00075 2.52101 R63 2.82493 0.00002 0.00013 -0.00007 0.00005 2.82498 R64 2.69683 -0.00004 -0.00034 0.00007 -0.00027 2.69656 R65 2.05973 -0.00005 0.00006 -0.00007 -0.00001 2.05973 R66 2.05739 -0.00001 0.00003 -0.00003 0.00001 2.05740 R67 2.06884 -0.00005 0.00006 -0.00019 -0.00013 2.06871 R68 2.65599 -0.00011 0.00035 -0.00046 -0.00011 2.65588 R69 2.66778 0.00007 0.00027 -0.00039 -0.00012 2.66766 R70 2.84479 0.00000 0.00055 -0.00054 0.00001 2.84480 R71 2.64590 0.00005 -0.00007 0.00006 -0.00001 2.64589 R72 2.06650 -0.00015 0.00032 -0.00068 -0.00036 2.06615 R73 2.05604 0.00009 -0.00101 0.00131 0.00030 2.05634 R74 2.07038 0.00004 0.00039 -0.00023 0.00015 2.07054 R75 2.05291 -0.00005 0.00023 -0.00029 -0.00006 2.05284 R76 2.62802 -0.00002 -0.00018 0.00032 0.00014 2.62815 R77 2.05173 -0.00001 0.00002 -0.00003 -0.00001 2.05172 R78 2.63265 0.00007 0.00017 -0.00011 0.00007 2.63272 R79 2.05251 -0.00001 0.00002 -0.00003 -0.00001 2.05250 R80 2.64074 -0.00006 -0.00019 0.00019 0.00000 2.64074 R81 2.85251 0.00006 0.00007 0.00005 0.00012 2.85263 R82 2.07157 -0.00004 0.00014 -0.00013 0.00001 2.07158 R83 2.06410 0.00000 -0.00001 0.00001 -0.00000 2.06410 R84 2.06687 -0.00005 0.00007 -0.00012 -0.00005 2.06683 A1 1.97310 -0.00000 -0.00062 0.00006 -0.00056 1.97255 A2 1.94953 -0.00004 -0.00130 -0.00006 -0.00137 1.94816 A3 2.06912 0.00008 0.00209 -0.00003 0.00205 2.07117 A4 2.16237 0.00005 0.00304 0.00005 0.00310 2.16548 A5 1.98070 -0.00006 -0.00247 -0.00004 -0.00250 1.97820 A6 1.22180 -0.00003 -0.00028 -0.00003 -0.00030 1.22150 A7 1.98494 -0.00001 -0.00052 0.00002 -0.00051 1.98443 A8 2.17225 -0.00007 0.00024 -0.00038 -0.00013 2.17212 A9 1.98941 0.00002 -0.00018 0.00090 0.00073 1.99014 A10 1.93579 0.00003 0.00054 -0.00019 0.00035 1.93614 A11 2.03857 0.00009 -0.00012 -0.00017 -0.00029 2.03828 A12 1.22876 -0.00005 0.00034 -0.00023 0.00011 1.22887 A13 2.09180 0.00001 0.00010 -0.00012 -0.00002 2.09178 A14 2.03835 -0.00000 0.00046 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-0.00207 -0.00139 -0.00346 2.41164 D138 0.29781 -0.00002 -0.00216 -0.00129 -0.00345 0.29436 D139 -1.78591 -0.00002 -0.00209 -0.00136 -0.00345 -1.78936 D140 -3.13926 0.00000 -0.00028 0.00007 -0.00021 -3.13948 D141 -0.01388 -0.00001 0.00025 -0.00018 0.00007 -0.01381 D142 -0.01650 -0.00001 0.00027 -0.00010 0.00017 -0.01634 D143 3.10888 -0.00002 0.00080 -0.00035 0.00045 3.10933 D144 -3.11728 0.00001 -0.00058 0.00031 -0.00027 -3.11755 D145 0.02406 0.00001 -0.00058 0.00012 -0.00046 0.02360 D146 0.00809 -0.00000 -0.00005 0.00006 0.00001 0.00811 D147 -3.13375 -0.00000 -0.00005 -0.00013 -0.00018 -3.13393 D148 0.01544 0.00001 0.00003 0.00035 0.00038 0.01582 D149 -3.13244 0.00002 0.00057 0.00083 0.00141 -3.13103 D150 -3.12640 0.00001 0.00003 0.00016 0.00019 -3.12622 D151 0.00891 0.00002 0.00057 0.00065 0.00122 0.01012 D152 2.13464 0.00005 0.01472 0.00040 0.01513 2.14977 D153 0.02654 0.00003 0.01438 0.00032 0.01470 0.04124 D154 -2.07067 0.00005 0.01490 0.00045 0.01535 -2.05531 D155 -1.00037 0.00004 0.01416 -0.00011 0.01405 -0.98632 D156 -3.10847 0.00002 0.01382 -0.00019 0.01363 -3.09485 D157 1.07750 0.00004 0.01434 -0.00006 0.01428 1.09178 D158 0.08796 0.00001 0.00119 -0.00030 0.00087 0.08883 D159 2.47388 -0.00012 0.00469 -0.00205 0.00264 2.47651 D160 -3.10827 0.00001 0.00156 0.00003 0.00158 -3.10669 D161 -0.72236 -0.00012 0.00507 -0.00172 0.00334 -0.71901 D162 -0.08892 -0.00001 -0.00123 0.00030 -0.00093 -0.08985 D163 -3.11886 0.00003 -0.00026 -0.00006 -0.00035 -3.11921 D164 3.10739 -0.00001 -0.00170 0.00002 -0.00168 3.10571 D165 0.07745 0.00004 -0.00074 -0.00034 -0.00110 0.07635 D166 2.41210 -0.00007 -0.00409 -0.00285 -0.00693 2.40517 D167 0.25760 -0.00003 -0.00407 -0.00241 -0.00648 0.25112 D168 -1.81963 -0.00003 -0.00493 -0.00225 -0.00718 -1.82681 D169 -0.79139 -0.00007 -0.00364 -0.00248 -0.00612 -0.79751 D170 -2.94589 -0.00003 -0.00362 -0.00204 -0.00567 -2.95156 D171 1.26006 -0.00003 -0.00449 -0.00188 -0.00637 1.25370 D172 1.44404 -0.00008 0.00175 -0.00137 0.00038 1.44441 D173 -1.64675 -0.00005 0.00188 -0.00107 0.00081 -1.64594 D174 -1.89296 -0.00005 0.00023 -0.00062 -0.00039 -1.89336 D175 1.29944 -0.00001 0.00036 -0.00032 0.00004 1.29948 D176 -0.04187 -0.00006 0.00022 -0.00114 -0.00095 -0.04282 D177 3.13549 -0.00001 0.00054 -0.00011 0.00043 3.13593 D178 3.04734 -0.00008 0.00006 -0.00142 -0.00139 3.04595 D179 -0.05849 -0.00004 0.00038 -0.00038 -0.00000 -0.05849 D180 -3.13676 -0.00001 -0.00025 -0.00045 -0.00071 -3.13747 D181 0.03695 0.00000 -0.00031 0.00040 0.00008 0.03703 D182 0.05625 0.00003 -0.00013 -0.00009 -0.00023 0.05602 D183 -3.05322 0.00005 -0.00019 0.00075 0.00056 -3.05266 D184 2.62305 -0.00000 0.04204 -0.00001 0.04203 2.66508 D185 0.50866 -0.00000 0.04104 0.00039 0.04143 0.55009 D186 -1.57868 0.00008 0.04111 0.00152 0.04263 -1.53605 D187 -0.55486 -0.00006 0.04170 -0.00111 0.04059 -0.51427 D188 -2.66925 -0.00006 0.04071 -0.00071 0.04000 -2.62925 D189 1.52660 0.00002 0.04077 0.00042 0.04119 1.56779 D190 -3.12585 0.00002 -0.00081 0.00124 0.00044 -3.12541 D191 0.02108 0.00002 -0.00028 0.00057 0.00029 0.02137 D192 0.05065 0.00008 -0.00048 0.00237 0.00185 0.05250 D193 -3.08560 0.00008 0.00004 0.00170 0.00170 -3.08390 D194 -3.14104 0.00001 -0.00033 0.00051 0.00019 -3.14085 D195 0.01754 0.00000 -0.00006 -0.00030 -0.00037 0.01718 D196 0.00596 0.00000 0.00020 -0.00016 0.00003 0.00600 D197 -3.11864 0.00000 0.00047 -0.00098 -0.00052 -3.11916 D198 3.10898 -0.00001 -0.00007 0.00028 0.00021 3.10919 D199 -0.01996 -0.00001 0.00031 -0.00019 0.00013 -0.01983 D200 -0.01563 -0.00001 0.00021 -0.00054 -0.00034 -0.01597 D201 3.13861 -0.00001 0.00059 -0.00101 -0.00042 3.13819 D202 -0.01625 -0.00001 -0.00022 0.00038 0.00017 -0.01609 D203 3.09380 -0.00003 -0.00017 -0.00045 -0.00062 3.09318 D204 3.13785 -0.00001 0.00015 -0.00008 0.00008 3.13794 D205 -0.03528 -0.00003 0.00020 -0.00090 -0.00070 -0.03598 D206 -1.25181 -0.00004 0.00493 -0.00243 0.00250 -1.24931 D207 2.94372 -0.00005 0.00533 -0.00285 0.00248 2.94620 D208 0.84903 0.00000 0.00460 -0.00223 0.00236 0.85139 D209 1.92239 -0.00002 0.00488 -0.00157 0.00332 1.92570 D210 -0.16527 -0.00003 0.00528 -0.00199 0.00329 -0.16198 D211 -2.25996 0.00002 0.00454 -0.00137 0.00317 -2.25678 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.093106 0.001800 NO RMS Displacement 0.013720 0.001200 NO Predicted change in Energy=-5.138066D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:09:45 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.67D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.228814 -0.075840 -1.079105 2 13 0 2.513313 -0.023958 0.931092 3 6 0 -1.197669 2.428360 0.163048 4 6 0 -2.321029 3.218542 0.361006 5 1 0 -3.264261 2.725891 0.560861 6 6 0 -2.287613 4.619401 0.264571 7 1 0 -3.189915 5.193518 0.448025 8 6 0 -1.118706 5.235257 -0.100143 9 1 0 -1.064861 6.314401 -0.204642 10 6 0 0.042540 4.472649 -0.385644 11 6 0 1.202033 5.155177 -0.832583 12 1 0 1.158867 6.235762 -0.927564 13 6 0 2.345723 4.465861 -1.141383 14 1 0 3.237055 4.982447 -1.481896 15 6 0 2.367698 3.070543 -0.981194 16 1 0 3.291867 2.534077 -1.163469 17 6 0 1.262697 2.349386 -0.546727 18 6 0 0.038278 3.033175 -0.243050 19 6 0 -2.164485 0.454216 1.219670 20 6 0 -2.104841 0.806372 2.718491 21 6 0 -1.998528 -0.489898 3.556689 22 1 0 -1.160193 -1.107797 3.239204 23 1 0 -2.911875 -1.080769 3.517961 24 1 0 -1.824876 -0.203701 4.597801 25 6 0 -3.385412 1.540945 3.175393 26 1 0 -3.299326 1.738991 4.248208 27 1 0 -4.273899 0.926108 3.022610 28 1 0 -3.517125 2.498672 2.669977 29 6 0 -0.869748 1.672123 3.036291 30 1 0 -0.939250 2.675830 2.619628 31 1 0 0.045569 1.204555 2.667903 32 1 0 -0.780282 1.763754 4.121970 33 6 0 -3.839094 -1.426161 1.223196 34 6 0 -5.201331 -1.060406 1.276668 35 6 0 -6.115114 -1.978938 1.799356 36 1 0 -7.163369 -1.700973 1.859107 37 6 0 -5.702957 -3.242032 2.219827 38 1 0 -6.426152 -3.944902 2.621912 39 6 0 -4.365897 -3.604503 2.104480 40 1 0 -4.042276 -4.595810 2.409741 41 6 0 -3.412412 -2.712817 1.597541 42 6 0 -5.692831 0.253024 0.720602 43 1 0 -5.063106 1.097900 1.003958 44 1 0 -6.710255 0.458427 1.062320 45 1 0 -5.706253 0.229478 -0.374235 46 6 0 -1.978193 -3.160302 1.480438 47 1 0 -1.593975 -3.496223 2.448864 48 1 0 -1.319810 -2.373752 1.119380 49 1 0 -1.895340 -4.000639 0.783973 50 6 0 2.097033 0.247791 -1.346556 51 53 0 -3.639821 1.292540 -2.645034 52 53 0 -1.124579 -2.027875 -2.205058 53 53 0 1.591268 -1.755507 2.488678 54 53 0 4.238325 1.467933 1.986396 55 7 0 -1.379879 1.021368 0.251394 56 7 0 -2.922537 -0.493477 0.653546 57 7 0 1.462265 0.947993 -0.371578 58 7 0 2.899167 -0.680999 -0.823444 59 6 0 1.870187 0.442552 -2.811269 60 1 0 2.807589 0.426113 -3.367164 61 1 0 1.333938 1.370407 -3.003234 62 1 0 1.264284 -0.399025 -3.162025 63 6 0 3.722963 -1.562420 -1.585463 64 6 0 3.399127 -2.926758 -1.680031 65 6 0 2.222847 -3.519575 -0.951219 66 6 0 4.232544 -3.752392 -2.444329 67 1 0 3.982273 -4.805492 -2.536155 68 6 0 5.365624 -3.248840 -3.074232 69 1 0 5.998863 -3.905332 -3.663149 70 6 0 5.696321 -1.903096 -2.930874 71 1 0 6.596313 -1.511087 -3.395672 72 6 0 4.892172 -1.041133 -2.180445 73 6 0 5.305106 0.398063 -1.988264 74 1 0 4.657767 1.099494 -2.527403 75 1 0 6.322000 0.553399 -2.355493 76 1 0 5.278607 0.683801 -0.932865 77 1 0 1.841704 -4.397860 -1.479211 78 1 0 1.405869 -2.809827 -0.837592 79 1 0 2.514800 -3.837422 0.055884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544343 0.0340591 0.0328055 Leave Link 202 at Sun Oct 29 08:09:46 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.5699060926 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2598771825 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.3100289101 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:09:46 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29160 LenP2D= 85320. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 777 780 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:09:49 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:09:49 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001071 -0.001545 0.000482 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97824610883 Leave Link 401 at Sun Oct 29 08:09:57 2023, MaxMem= 1073741824 cpu: 66.7 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28218444223 DIIS: error= 6.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28218444223 IErMin= 1 ErrMin= 6.22D-04 ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-04 BMatP= 4.36D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=6.20D-03 OVMax= 5.56D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2029.28287465372 Delta-E= -0.000690211488 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28287465372 IErMin= 2 ErrMin= 6.17D-05 ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 4.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.108D+01 Coeff: -0.750D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=6.61D-04 DE=-6.90D-04 OVMax= 7.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28288601171 Delta-E= -0.000011357988 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28288601171 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=6.61D-04 DE=-1.14D-05 OVMax= 8.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -2029.28290683305 Delta-E= -0.000020821338 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28290683305 IErMin= 2 ErrMin= 5.90D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D+00 0.770D+00 Coeff: 0.230D+00 0.770D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.15D-06 MaxDP=9.26D-04 DE=-2.08D-05 OVMax= 1.42D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.13D-06 CP: 1.00D+00 1.00D+00 E= -2029.28289624497 Delta-E= 0.000010588074 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28290683305 IErMin= 2 ErrMin= 5.90D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 6.38D-06 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.208D-02 0.623D+00 0.375D+00 Coeff-En: 0.000D+00 0.673D+00 0.327D+00 Coeff: 0.101D-02 0.648D+00 0.351D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=5.30D-04 DE= 1.06D-05 OVMax= 8.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.01D+00 4.41D-01 E= -2029.28291272605 Delta-E= -0.000016481077 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28291272605 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 6.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.408D+00 0.219D+00 0.377D+00 Coeff: -0.359D-02 0.408D+00 0.219D+00 0.377D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=6.73D-05 DE=-1.65D-05 OVMax= 1.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.01D+00 3.92D-01 4.27D-01 E= -2029.28291310569 Delta-E= -0.000000379633 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28291310569 IErMin= 5 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-02 0.222D+00 0.117D+00 0.227D+00 0.436D+00 Coeff: -0.224D-02 0.222D+00 0.117D+00 0.227D+00 0.436D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=8.25D-06 DE=-3.80D-07 OVMax= 3.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.01D+00 3.90D-01 4.51D-01 6.66D-01 E= -2029.28291311304 Delta-E= -0.000000007355 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28291311304 IErMin= 6 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.960D-01 0.504D-01 0.102D+00 0.268D+00 0.485D+00 Coeff: -0.102D-02 0.960D-01 0.504D-01 0.102D+00 0.268D+00 0.485D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=3.92D-06 DE=-7.36D-09 OVMax= 6.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 1.01D+00 3.89D-01 4.47D-01 7.02D-01 CP: 8.28D-01 E= -2029.28291311362 Delta-E= -0.000000000579 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28291311362 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 6.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.251D-01 0.131D-01 0.277D-01 0.979D-01 0.285D+00 Coeff-Com: 0.551D+00 Coeff: -0.282D-03 0.251D-01 0.131D-01 0.277D-01 0.979D-01 0.285D+00 Coeff: 0.551D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.36D-06 DE=-5.79D-10 OVMax= 2.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.01D+00 3.89D-01 4.47D-01 7.06D-01 CP: 8.59D-01 7.41D-01 E= -2029.28291311360 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28291311362 IErMin= 8 ErrMin= 6.52D-08 ErrMax= 6.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-05-0.137D-02-0.741D-03-0.773D-03 0.143D-01 0.952D-01 Coeff-Com: 0.359D+00 0.535D+00 Coeff: 0.441D-05-0.137D-02-0.741D-03-0.773D-03 0.143D-01 0.952D-01 Coeff: 0.359D+00 0.535D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=3.93D-07 DE= 1.64D-11 OVMax= 8.87D-07 SCF Done: E(RB3LYP) = -2029.28291311 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0225 KE= 1.984607293589D+03 PE=-1.577053054129D+04 EE= 6.229330305679D+03 Leave Link 502 at Sun Oct 29 08:13:25 2023, MaxMem= 1073741824 cpu: 1655.4 elap: 207.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29160 LenP2D= 85320. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:13:27 2023, MaxMem= 1073741824 cpu: 16.1 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:13:27 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:14:56 2023, MaxMem= 1073741824 cpu: 705.5 elap: 88.3 (Enter /opt/g16/l716.exe) Dipole =-4.70788004D-01 7.46123340D-01 5.11953856D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000073300 -0.000090875 0.000096433 2 13 -0.000153275 -0.000270400 -0.000334503 3 6 -0.000170487 -0.000000104 0.000134872 4 6 0.000013022 0.000040967 0.000039661 5 1 -0.000004354 -0.000002414 -0.000044312 6 6 0.000059007 -0.000077399 -0.000033108 7 1 -0.000005669 -0.000005242 0.000018285 8 6 -0.000101800 0.000005354 0.000011087 9 1 0.000011506 -0.000008183 0.000009141 10 6 0.000073748 0.000097848 0.000000520 11 6 -0.000040753 -0.000037066 -0.000009658 12 1 0.000008224 -0.000002589 0.000010751 13 6 0.000018210 0.000032783 0.000016647 14 1 0.000007758 0.000000326 -0.000016369 15 6 0.000042800 -0.000076855 -0.000055085 16 1 0.000028978 0.000009521 0.000024381 17 6 -0.000158331 0.000272181 -0.000141204 18 6 0.000059207 -0.000062356 0.000036414 19 6 -0.000240863 0.000011264 -0.000159359 20 6 0.000171654 0.000361773 0.000181766 21 6 -0.000094459 -0.000212326 -0.000123262 22 1 -0.000013207 0.000030383 0.000013064 23 1 -0.000029202 0.000054005 -0.000018467 24 1 0.000003996 0.000012125 0.000011487 25 6 -0.000127409 -0.000115210 -0.000006162 26 1 0.000015503 -0.000000418 0.000002637 27 1 -0.000004014 0.000055247 -0.000043887 28 1 -0.000018258 0.000017916 0.000024569 29 6 0.000000898 -0.000019152 -0.000046055 30 1 -0.000018375 -0.000011759 -0.000015218 31 1 -0.000026301 -0.000001314 0.000032480 32 1 0.000035724 -0.000006861 0.000003826 33 6 0.000055952 0.000065140 0.000047421 34 6 -0.000048855 -0.000064559 0.000008528 35 6 0.000012817 -0.000043258 -0.000066030 36 1 -0.000005055 -0.000005254 0.000009029 37 6 0.000050610 0.000048263 0.000012223 38 1 -0.000002782 0.000005134 -0.000004310 39 6 -0.000095343 0.000032717 -0.000033724 40 1 0.000005430 0.000012110 -0.000011821 41 6 0.000090129 -0.000070538 -0.000035619 42 6 0.000022611 -0.000031767 0.000073162 43 1 0.000007587 0.000003383 -0.000016873 44 1 -0.000003879 -0.000015841 0.000016454 45 1 -0.000018382 0.000037440 -0.000034048 46 6 -0.000084917 -0.000003620 0.000008047 47 1 0.000018147 -0.000025859 0.000033522 48 1 0.000002925 -0.000013758 -0.000013308 49 1 0.000013766 0.000028731 0.000029121 50 6 -0.000218525 -0.000246700 -0.000184547 51 53 -0.000031448 0.000012084 -0.000030727 52 53 0.000013882 0.000006043 -0.000007846 53 53 0.000087130 0.000091253 -0.000049220 54 53 0.000040349 0.000033207 -0.000001557 55 7 0.000194797 0.000128656 -0.000389256 56 7 0.000040626 -0.000175312 0.000290536 57 7 0.000257846 0.000013849 0.000413053 58 7 0.000274207 0.000133568 0.000416931 59 6 0.000064480 -0.000106732 -0.000008290 60 1 0.000049016 0.000101864 0.000024875 61 1 0.000019695 -0.000016664 -0.000006235 62 1 -0.000047504 0.000016273 0.000003693 63 6 -0.000094638 0.000124386 -0.000133891 64 6 -0.000007227 -0.000286847 0.000112257 65 6 -0.000230127 -0.000140104 -0.000112269 66 6 -0.000060266 0.000003079 -0.000011072 67 1 0.000030370 0.000055405 -0.000003167 68 6 -0.000034406 0.000006261 0.000009374 69 1 -0.000015121 0.000032197 0.000001029 70 6 0.000035766 0.000010868 0.000002620 71 1 -0.000001704 -0.000026685 0.000018186 72 6 0.000042145 -0.000075130 -0.000025830 73 6 0.000051143 0.000041475 0.000074310 74 1 -0.000083471 0.000005467 -0.000034367 75 1 -0.000015124 -0.000015152 -0.000042690 76 1 -0.000008982 -0.000020523 0.000028761 77 1 0.000054555 0.000141390 0.000002350 78 1 0.000147940 0.000109189 -0.000056376 79 1 0.000007052 0.000083704 0.000056219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416931 RMS 0.000098450 Leave Link 716 at Sun Oct 29 08:14:56 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439899 RMS 0.000077258 Search for a local minimum. Step number 41 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77258D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 DE= -5.55D-06 DEPred=-5.14D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.8541D+00 3.4256D-01 Trust test= 1.08D+00 RLast= 1.14D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 ITU= 0 Eigenvalues --- 0.00074 0.00178 0.00249 0.00268 0.00308 Eigenvalues --- 0.00321 0.00397 0.00877 0.00945 0.01049 Eigenvalues --- 0.01268 0.01458 0.01483 0.01495 0.01528 Eigenvalues --- 0.01543 0.01570 0.01613 0.01651 0.01665 Eigenvalues --- 0.01730 0.01774 0.01821 0.01840 0.01896 Eigenvalues --- 0.01925 0.01970 0.01980 0.02016 0.02026 Eigenvalues --- 0.02052 0.02086 0.02100 0.02105 0.02105 Eigenvalues --- 0.02114 0.02125 0.02136 0.02145 0.02154 Eigenvalues --- 0.02157 0.02174 0.02217 0.02276 0.02292 Eigenvalues --- 0.02350 0.02566 0.02943 0.03172 0.04039 Eigenvalues --- 0.04302 0.04599 0.04977 0.05204 0.05248 Eigenvalues --- 0.05275 0.05593 0.05751 0.05791 0.05795 Eigenvalues --- 0.05856 0.05984 0.06260 0.06651 0.07071 Eigenvalues --- 0.07127 0.07142 0.07248 0.07300 0.07352 Eigenvalues --- 0.07369 0.07400 0.07446 0.07901 0.08284 Eigenvalues --- 0.08655 0.08797 0.08904 0.09088 0.09961 Eigenvalues --- 0.11574 0.12967 0.13416 0.14062 0.14727 Eigenvalues --- 0.14774 0.15434 0.15793 0.15836 0.15946 Eigenvalues --- 0.15955 0.15968 0.15983 0.15990 0.15991 Eigenvalues --- 0.15992 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16013 0.16020 0.16028 0.16037 0.16046 Eigenvalues --- 0.16067 0.16094 0.16120 0.16127 0.16201 Eigenvalues --- 0.16291 0.16347 0.16749 0.18196 0.18897 Eigenvalues --- 0.19730 0.19837 0.20392 0.22049 0.22085 Eigenvalues --- 0.22114 0.22165 0.22866 0.23408 0.23443 Eigenvalues --- 0.23476 0.23859 0.24012 0.24604 0.24632 Eigenvalues --- 0.24897 0.24976 0.25098 0.25143 0.25321 Eigenvalues --- 0.25535 0.25628 0.26154 0.27612 0.28084 Eigenvalues --- 0.28781 0.28837 0.29456 0.31694 0.32104 Eigenvalues --- 0.32518 0.32764 0.32917 0.32947 0.33082 Eigenvalues --- 0.33166 0.33320 0.33366 0.33383 0.33458 Eigenvalues --- 0.33581 0.33720 0.33825 0.33835 0.33934 Eigenvalues --- 0.33935 0.33960 0.33987 0.34004 0.34025 Eigenvalues --- 0.34054 0.34058 0.34065 0.34153 0.34171 Eigenvalues --- 0.34328 0.34582 0.34667 0.34811 0.34819 Eigenvalues --- 0.34822 0.34832 0.34869 0.34944 0.34974 Eigenvalues --- 0.34986 0.35038 0.35073 0.35098 0.35339 Eigenvalues --- 0.35582 0.37130 0.37301 0.37848 0.38196 Eigenvalues --- 0.39433 0.39792 0.40319 0.40400 0.40713 Eigenvalues --- 0.40970 0.41312 0.41352 0.41689 0.42319 Eigenvalues --- 0.42546 0.42733 0.42859 0.42946 0.45039 Eigenvalues --- 0.45187 0.45250 0.45330 0.45830 0.46186 Eigenvalues --- 0.46335 0.46461 0.46715 0.49715 0.49993 Eigenvalues --- 0.50339 0.54582 0.56006 0.65906 0.76289 Eigenvalues --- 2.68532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.25901789D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.55D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2979838240D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.38D-07 Info= 0 Equed=N FErr= 1.15D-10 BErr= 6.85D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.29D-07 Info= 0 Equed=N FErr= 5.53D-11 BErr= 6.69D-17 Old DIIS coefficients: 2.09236 -1.53275 -1.13315 3.11838 -1.12454 Old DIIS coefficients: -0.39405 -0.02392 -0.07402 0.07169 0.00000 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97543 -1.44709 -1.06983 3.00000 -1.06170 RFO-DIIS coefs: -0.37203 -0.02258 -0.06988 0.06769 0.00000 Iteration 1 RMS(Cart)= 0.00316340 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 ITry= 1 IFail=0 DXMaxC= 1.88D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74902 -0.00003 0.00002 -0.00019 -0.00017 4.74885 R2 4.74225 -0.00001 -0.00027 -0.00004 -0.00031 4.74195 R3 3.63240 0.00013 0.00060 0.00085 0.00145 3.63384 R4 3.61415 -0.00009 -0.00082 0.00008 -0.00075 3.61340 R5 4.73357 0.00000 -0.00031 -0.00004 -0.00036 4.73321 R6 4.74884 -0.00000 -0.00002 -0.00001 -0.00002 4.74882 R7 3.65765 0.00017 0.00026 0.00105 0.00131 3.65897 R8 3.61476 0.00018 -0.00073 0.00059 -0.00014 3.61462 R9 2.62224 -0.00001 0.00005 -0.00002 0.00003 2.62227 R10 2.71114 -0.00023 -0.00023 0.00002 -0.00021 2.71092 R11 2.68622 -0.00001 -0.00038 0.00026 -0.00012 2.68611 R12 2.04609 -0.00000 0.00009 -0.00002 0.00007 2.04616 R13 2.65426 0.00000 -0.00009 -0.00002 -0.00010 2.65415 R14 2.05052 -0.00001 -0.00000 -0.00001 -0.00001 2.05051 R15 2.59012 0.00014 0.00006 0.00007 0.00013 2.59026 R16 2.05135 -0.00001 -0.00003 0.00001 -0.00002 2.05133 R17 2.68020 -0.00003 0.00011 -0.00013 -0.00001 2.68019 R18 2.67916 0.00002 0.00003 0.00000 0.00004 2.67920 R19 2.73354 -0.00008 0.00007 -0.00001 0.00006 2.73360 R20 2.05151 -0.00000 -0.00003 0.00002 -0.00001 2.05150 R21 2.59006 0.00006 0.00011 -0.00007 0.00004 2.59010 R22 2.05040 -0.00001 -0.00001 0.00000 -0.00001 2.05039 R23 2.65441 0.00008 -0.00010 0.00013 0.00003 2.65444 R24 2.04851 -0.00003 0.00006 -0.00007 -0.00001 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2.66734 -0.00003 -0.00008 -0.00006 -0.00014 2.66720 R44 2.65752 0.00004 -0.00015 0.00016 0.00002 2.65753 R45 2.69541 0.00003 -0.00017 0.00015 -0.00002 2.69539 R46 2.64015 0.00003 -0.00001 0.00006 0.00005 2.64020 R47 2.85084 0.00002 0.00012 -0.00005 0.00007 2.85091 R48 2.05248 -0.00000 -0.00001 0.00000 -0.00001 2.05247 R49 2.63349 -0.00005 0.00005 -0.00008 -0.00003 2.63346 R50 2.05165 -0.00000 -0.00001 -0.00000 -0.00001 2.05164 R51 2.62694 0.00003 0.00007 0.00001 0.00008 2.62702 R52 2.05329 -0.00001 -0.00002 0.00000 -0.00002 2.05328 R53 2.64644 -0.00006 -0.00001 -0.00007 -0.00008 2.64637 R54 2.84775 0.00005 0.00020 -0.00003 0.00017 2.84791 R55 2.06202 0.00000 0.00009 -0.00000 0.00009 2.06211 R56 2.06501 -0.00001 -0.00002 -0.00001 -0.00003 2.06497 R57 2.06957 -0.00003 -0.00010 0.00001 -0.00009 2.06948 R58 2.06864 -0.00003 -0.00001 -0.00007 -0.00008 2.06855 R59 2.05493 -0.00002 0.00008 0.00002 0.00010 2.05504 R60 2.06845 -0.00000 0.00000 -0.00001 -0.00001 2.06844 R61 2.56599 0.00002 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0.00002 0.00013 D66 -3.08973 0.00002 0.00057 -0.00077 -0.00020 -3.08993 D67 3.09741 -0.00000 -0.00094 0.00104 0.00010 3.09751 D68 0.00757 0.00003 0.00004 -0.00016 -0.00012 0.00745 D69 3.09587 0.00006 -0.00001 0.00022 0.00021 3.09608 D70 -0.02297 0.00000 0.00011 -0.00016 -0.00005 -0.02302 D71 -0.10199 0.00005 -0.00111 0.00156 0.00045 -0.10153 D72 3.06236 -0.00001 -0.00099 0.00118 0.00019 3.06256 D73 1.20205 0.00005 -0.00039 -0.00091 -0.00130 1.20075 D74 -0.81428 0.00003 -0.00145 0.00049 -0.00096 -0.81524 D75 -1.88528 0.00007 0.00065 -0.00219 -0.00154 -1.88682 D76 2.38157 0.00005 -0.00041 -0.00079 -0.00120 2.38037 D77 -2.27066 0.00007 -0.00087 0.00128 0.00040 -2.27026 D78 1.94443 -0.00001 -0.00091 0.00115 0.00023 1.94467 D79 -0.19393 -0.00001 -0.00111 0.00100 -0.00011 -0.19404 D80 0.80165 0.00007 -0.00109 0.00180 0.00071 0.80237 D81 -1.26644 -0.00002 -0.00113 0.00168 0.00055 -1.26590 D82 2.87837 -0.00002 -0.00132 0.00153 0.00021 2.87858 D83 3.13561 0.00001 -0.00007 0.00042 0.00035 3.13596 D84 -0.82770 -0.00006 0.00088 -0.00064 0.00025 -0.82745 D85 0.05275 -0.00001 0.00011 -0.00003 0.00008 0.05283 D86 2.37264 -0.00007 0.00106 -0.00108 -0.00003 2.37261 D87 -3.13463 0.00002 0.00005 -0.00043 -0.00039 -3.13502 D88 -0.01622 0.00000 -0.00041 -0.00153 -0.00194 -0.01816 D89 -0.05303 0.00000 -0.00013 0.00001 -0.00011 -0.05315 D90 3.06538 -0.00001 -0.00059 -0.00108 -0.00166 3.06372 D91 0.94955 -0.00003 -0.00043 0.00038 -0.00005 0.94950 D92 -1.19608 -0.00004 -0.00052 0.00039 -0.00013 -1.19621 D93 3.01255 -0.00003 -0.00056 0.00043 -0.00014 3.01241 D94 3.06241 0.00003 -0.00044 0.00048 0.00003 3.06244 D95 0.91678 0.00002 -0.00053 0.00048 -0.00005 0.91674 D96 -1.15777 0.00003 -0.00058 0.00052 -0.00006 -1.15783 D97 -1.16344 0.00000 -0.00054 0.00045 -0.00009 -1.16353 D98 2.97412 -0.00001 -0.00062 0.00045 -0.00017 2.97395 D99 0.89956 -0.00000 -0.00067 0.00049 -0.00018 0.89938 D100 3.11369 0.00002 -0.00074 -0.00023 -0.00096 3.11273 D101 1.05234 0.00001 -0.00072 -0.00028 -0.00100 1.05134 D102 -1.09670 0.00001 -0.00076 -0.00026 -0.00102 -1.09772 D103 1.01849 -0.00003 -0.00119 0.00010 -0.00109 1.01740 D104 -1.04285 -0.00003 -0.00117 0.00004 -0.00113 -1.04398 D105 3.09129 -0.00004 -0.00121 0.00007 -0.00114 3.09014 D106 -1.01651 0.00004 -0.00062 0.00010 -0.00051 -1.01702 D107 -3.07786 0.00003 -0.00059 0.00005 -0.00055 -3.07841 D108 1.05628 0.00003 -0.00064 0.00007 -0.00056 1.05572 D109 1.21008 0.00003 -0.00235 0.00041 -0.00195 1.20813 D110 -0.92456 0.00003 -0.00259 0.00036 -0.00223 -0.92679 D111 -2.98672 0.00002 -0.00233 0.00032 -0.00201 -2.98873 D112 -2.97475 -0.00002 -0.00197 -0.00010 -0.00207 -2.97682 D113 1.17380 -0.00002 -0.00221 -0.00015 -0.00236 1.17144 D114 -0.88836 -0.00003 -0.00195 -0.00019 -0.00214 -0.89050 D115 -0.94557 0.00000 -0.00231 0.00011 -0.00221 -0.94778 D116 -3.08020 0.00000 -0.00255 0.00006 -0.00249 -3.08269 D117 1.14082 -0.00000 -0.00230 0.00002 -0.00227 1.13855 D118 0.07548 0.00003 -0.00014 0.00063 0.00050 0.07598 D119 -3.00826 0.00003 -0.00051 0.00069 0.00018 -3.00808 D120 3.11218 0.00001 -0.00015 0.00047 0.00032 3.11250 D121 0.02844 0.00001 -0.00052 0.00052 -0.00000 0.02844 D122 -0.06608 -0.00004 0.00003 -0.00088 -0.00085 -0.06692 D123 3.08097 -0.00006 0.00008 -0.00185 -0.00176 3.07920 D124 -3.09978 -0.00002 0.00002 -0.00072 -0.00070 -3.10048 D125 0.04727 -0.00004 0.00007 -0.00168 -0.00161 0.04565 D126 -1.54426 -0.00000 0.00043 -0.00004 0.00039 -1.54387 D127 1.63166 0.00001 0.00107 0.00159 0.00266 1.63432 D128 1.49319 -0.00003 0.00044 -0.00021 0.00023 1.49342 D129 -1.61408 -0.00001 0.00109 0.00141 0.00250 -1.61157 D130 3.12511 -0.00000 0.00006 0.00007 0.00013 3.12525 D131 -0.03472 -0.00001 0.00015 -0.00003 0.00012 -0.03460 D132 -0.07318 -0.00000 0.00042 0.00002 0.00044 -0.07274 D133 3.05017 -0.00001 0.00051 -0.00008 0.00043 3.05060 D134 -0.78862 -0.00003 -0.00387 -0.00142 -0.00529 -0.79391 D135 -2.90590 -0.00002 -0.00373 -0.00132 -0.00505 -2.91095 D136 1.29356 -0.00003 -0.00371 -0.00151 -0.00522 1.28833 D137 2.41164 -0.00003 -0.00424 -0.00137 -0.00561 2.40603 D138 0.29436 -0.00002 -0.00410 -0.00127 -0.00537 0.28899 D139 -1.78936 -0.00003 -0.00408 -0.00146 -0.00554 -1.79491 D140 -3.13948 -0.00000 -0.00024 0.00002 -0.00022 -3.13970 D141 -0.01381 -0.00002 -0.00005 -0.00032 -0.00037 -0.01418 D142 -0.01634 -0.00001 -0.00015 -0.00008 -0.00023 -0.01657 D143 3.10933 -0.00002 0.00004 -0.00042 -0.00038 3.10895 D144 -3.11755 0.00002 -0.00017 0.00042 0.00025 -3.11730 D145 0.02360 0.00001 -0.00006 0.00006 0.00000 0.02360 D146 0.00811 0.00000 0.00002 0.00008 0.00010 0.00821 D147 -3.13393 -0.00001 0.00013 -0.00028 -0.00015 -3.13408 D148 0.01582 0.00002 0.00006 0.00053 0.00059 0.01641 D149 -3.13103 0.00004 0.00001 0.00146 0.00148 -3.12956 D150 -3.12622 0.00001 0.00017 0.00018 0.00035 -3.12587 D151 0.01012 0.00003 0.00012 0.00111 0.00123 0.01135 D152 2.14977 0.00005 0.00231 0.00388 0.00620 2.15597 D153 0.04124 0.00002 0.00214 0.00366 0.00580 0.04704 D154 -2.05531 0.00004 0.00231 0.00375 0.00606 -2.04925 D155 -0.98632 0.00003 0.00236 0.00291 0.00527 -0.98105 D156 -3.09485 0.00000 0.00219 0.00268 0.00488 -3.08997 D157 1.09178 0.00002 0.00236 0.00277 0.00514 1.09692 D158 0.08883 -0.00001 0.00044 -0.00027 0.00016 0.08900 D159 2.47651 -0.00009 0.00153 -0.00164 -0.00012 2.47640 D160 -3.10669 -0.00001 -0.00078 0.00145 0.00068 -3.10602 D161 -0.71901 -0.00009 0.00031 0.00008 0.00040 -0.71862 D162 -0.08985 0.00001 -0.00047 0.00026 -0.00020 -0.09005 D163 -3.11921 0.00001 0.00106 -0.00029 0.00078 -3.11843 D164 3.10571 0.00002 0.00073 -0.00144 -0.00071 3.10500 D165 0.07635 0.00002 0.00226 -0.00199 0.00027 0.07662 D166 2.40517 -0.00007 -0.00438 -0.00557 -0.00995 2.39522 D167 0.25112 -0.00004 -0.00415 -0.00499 -0.00914 0.24198 D168 -1.82681 -0.00003 -0.00452 -0.00498 -0.00950 -1.83631 D169 -0.79751 -0.00008 -0.00573 -0.00363 -0.00936 -0.80688 D170 -2.95156 -0.00004 -0.00551 -0.00305 -0.00856 -2.96012 D171 1.25370 -0.00003 -0.00588 -0.00304 -0.00892 1.24478 D172 1.44441 -0.00000 0.00217 -0.00126 0.00092 1.44533 D173 -1.64594 -0.00001 0.00287 -0.00225 0.00062 -1.64532 D174 -1.89336 0.00004 -0.00032 -0.00007 -0.00039 -1.89375 D175 1.29948 0.00003 0.00038 -0.00106 -0.00069 1.29879 D176 -0.04282 -0.00006 0.00164 -0.00192 -0.00028 -0.04310 D177 3.13593 -0.00005 0.00099 -0.00093 0.00006 3.13599 D178 3.04595 -0.00004 0.00091 -0.00087 0.00004 3.04599 D179 -0.05849 -0.00004 0.00026 0.00013 0.00039 -0.05810 D180 -3.13747 0.00003 -0.00070 0.00075 0.00005 -3.13741 D181 0.03703 0.00005 -0.00048 0.00070 0.00023 0.03726 D182 0.05602 0.00003 -0.00000 -0.00023 -0.00023 0.05579 D183 -3.05266 0.00005 0.00021 -0.00028 -0.00006 -3.05272 D184 2.66508 -0.00006 -0.00426 0.00337 -0.00089 2.66419 D185 0.55009 -0.00004 -0.00386 0.00333 -0.00053 0.54956 D186 -1.53605 0.00002 -0.00417 0.00406 -0.00010 -1.53615 D187 -0.51427 -0.00008 -0.00359 0.00235 -0.00125 -0.51551 D188 -2.62925 -0.00005 -0.00320 0.00231 -0.00089 -2.63014 D189 1.56779 0.00001 -0.00350 0.00304 -0.00046 1.56733 D190 -3.12541 0.00001 -0.00036 0.00057 0.00022 -3.12519 D191 0.02137 0.00002 -0.00027 0.00006 -0.00021 0.02116 D192 0.05250 0.00004 -0.00101 0.00159 0.00058 0.05308 D193 -3.08390 0.00004 -0.00093 0.00107 0.00015 -3.08375 D194 -3.14085 -0.00000 -0.00010 0.00028 0.00018 -3.14067 D195 0.01718 0.00001 0.00002 -0.00014 -0.00012 0.01705 D196 0.00600 -0.00000 -0.00001 -0.00024 -0.00025 0.00575 D197 -3.11916 0.00001 0.00011 -0.00066 -0.00056 -3.11971 D198 3.10919 -0.00001 -0.00020 0.00041 0.00021 3.10940 D199 -0.01983 -0.00001 0.00025 0.00004 0.00029 -0.01954 D200 -0.01597 -0.00000 -0.00008 -0.00002 -0.00010 -0.01607 D201 3.13819 -0.00000 0.00037 -0.00039 -0.00002 3.13817 D202 -0.01609 -0.00000 -0.00026 0.00014 -0.00012 -0.01620 D203 3.09318 -0.00002 -0.00047 0.00020 -0.00028 3.09291 D204 3.13794 -0.00001 0.00019 -0.00022 -0.00004 3.13790 D205 -0.03598 -0.00002 -0.00002 -0.00017 -0.00019 -0.03617 D206 -1.24931 -0.00004 -0.00308 -0.00188 -0.00496 -1.25427 D207 2.94620 -0.00006 -0.00278 -0.00213 -0.00491 2.94129 D208 0.85139 -0.00000 -0.00287 -0.00156 -0.00443 0.84696 D209 1.92570 -0.00002 -0.00286 -0.00193 -0.00479 1.92091 D210 -0.16198 -0.00004 -0.00256 -0.00218 -0.00474 -0.16672 D211 -2.25678 0.00001 -0.00265 -0.00161 -0.00426 -2.26104 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.018769 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-4.781230D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:14:56 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.48D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.230924 -0.074115 -1.078724 2 13 0 2.515087 -0.025806 0.929853 3 6 0 -1.197245 2.428342 0.166233 4 6 0 -2.320284 3.218545 0.366020 5 1 0 -3.263325 2.725778 0.566698 6 6 0 -2.286773 4.619424 0.270697 7 1 0 -3.188884 5.193486 0.455221 8 6 0 -1.118003 5.235435 -0.094457 9 1 0 -1.064117 6.314640 -0.198186 10 6 0 0.042986 4.472909 -0.381188 11 6 0 1.202536 5.155508 -0.827929 12 1 0 1.159544 6.236171 -0.922040 13 6 0 2.346029 4.466231 -1.137643 14 1 0 3.237367 4.982968 -1.477890 15 6 0 2.367715 3.070756 -0.978663 16 1 0 3.291613 2.534089 -1.161702 17 6 0 1.262650 2.349552 -0.544497 18 6 0 0.038505 3.033274 -0.239898 19 6 0 -2.163950 0.453207 1.220915 20 6 0 -2.103343 0.803423 2.720118 21 6 0 -1.996071 -0.494034 3.556729 22 1 0 -1.157826 -1.111159 3.237734 23 1 0 -2.909291 -1.085054 3.518032 24 1 0 -1.821624 -0.209017 4.598031 25 6 0 -3.383567 1.537190 3.178758 26 1 0 -3.297280 1.733004 4.251958 27 1 0 -4.272298 0.923034 3.024928 28 1 0 -3.514987 2.496004 2.675272 29 6 0 -0.868034 1.668476 3.038738 30 1 0 -0.936284 2.672232 2.622078 31 1 0 0.047192 1.199992 2.671245 32 1 0 -0.779601 1.760079 4.124521 33 6 0 -3.837930 -1.428050 1.222747 34 6 0 -5.200707 -1.064680 1.276728 35 6 0 -6.112790 -1.985085 1.799164 36 1 0 -7.161521 -1.709005 1.859193 37 6 0 -5.698326 -3.247615 2.219002 38 1 0 -6.420166 -3.951873 2.621081 39 6 0 -4.360678 -3.607817 2.102860 40 1 0 -4.035273 -4.598753 2.407399 41 6 0 -3.409004 -2.714357 1.595756 42 6 0 -5.694385 0.248444 0.721769 43 1 0 -5.068834 1.094768 1.010189 44 1 0 -6.713955 0.449349 1.059683 45 1 0 -5.703005 0.228003 -0.373129 46 6 0 -1.974316 -3.159906 1.475910 47 1 0 -1.589906 -3.501663 2.442165 48 1 0 -1.316377 -2.370766 1.119558 49 1 0 -1.891139 -3.995785 0.774146 50 6 0 2.094927 0.248201 -1.347098 51 53 0 -3.640482 1.298214 -2.642358 52 53 0 -1.128854 -2.025724 -2.207175 53 53 0 1.592638 -1.755072 2.489432 54 53 0 4.241471 1.465416 1.983826 55 7 0 -1.380025 1.021390 0.253029 56 7 0 -2.922789 -0.493566 0.653796 57 7 0 1.461860 0.947821 -0.370838 58 7 0 2.897485 -0.681357 -0.825919 59 6 0 1.866500 0.444681 -2.811387 60 1 0 2.803964 0.438129 -3.367396 61 1 0 1.322647 1.368646 -3.000751 62 1 0 1.267890 -0.400909 -3.164744 63 6 0 3.720987 -1.562448 -1.588550 64 6 0 3.396595 -2.926865 -1.682958 65 6 0 2.220498 -3.518530 -0.952831 66 6 0 4.229236 -3.752875 -2.447602 67 1 0 3.978312 -4.805802 -2.539357 68 6 0 5.362009 -3.249636 -3.078247 69 1 0 5.994711 -3.906213 -3.667627 70 6 0 5.693061 -1.903910 -2.935429 71 1 0 6.592803 -1.512364 -3.401097 72 6 0 4.889881 -1.041539 -2.184548 73 6 0 5.303910 0.397490 -1.993021 74 1 0 4.659734 1.099242 -2.535527 75 1 0 6.322381 0.550823 -2.356744 76 1 0 5.274275 0.684635 -0.938168 77 1 0 1.837436 -4.396061 -1.480423 78 1 0 1.404517 -2.807803 -0.838261 79 1 0 2.512783 -3.836550 0.054140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544279 0.0340568 0.0328019 Leave Link 202 at Sun Oct 29 08:14:56 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.5920222537 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2598616065 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.3321606472 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:14:56 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29162 LenP2D= 85319. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 777 777 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:14:59 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:14:59 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000444 -0.000289 0.000076 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 08:15:00 2023, MaxMem= 1073741824 cpu: 5.3 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28287115786 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28287115786 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 2.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.08D-03 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -2029.28292028773 Delta-E= -0.000049129876 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28292028773 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.106D+01 Coeff: -0.617D-01 0.106D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=2.93D-04 DE=-4.91D-05 OVMax= 4.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 1.06D+00 E= -2029.28291911145 Delta-E= 0.000001176288 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28292028773 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.752D+00 0.306D+00 Coeff: -0.570D-01 0.752D+00 0.306D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.18D-04 DE= 1.18D-06 OVMax= 3.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 1.00D+00 1.09D+00 3.48D-01 E= -2029.28292103905 Delta-E= -0.000001927599 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28292103905 IErMin= 4 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.301D+00 0.158D+00 0.565D+00 Coeff: -0.243D-01 0.301D+00 0.158D+00 0.565D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=3.22D-05 DE=-1.93D-06 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.09D+00 4.01D-01 7.35D-01 E= -2029.28292106357 Delta-E= -0.000000024522 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28292106357 IErMin= 5 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.278D-01 0.355D-01 0.385D+00 0.555D+00 Coeff: -0.312D-02 0.278D-01 0.355D-01 0.385D+00 0.555D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.46D-05 DE=-2.45D-08 OVMax= 4.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.16D-08 CP: 1.00D+00 1.09D+00 3.92D-01 8.36D-01 6.11D-01 E= -2029.28292107409 Delta-E= -0.000000010526 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28292107409 IErMin= 6 ErrMin= 8.45D-07 ErrMax= 8.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.805D-02 0.861D-02 0.171D+00 0.314D+00 0.514D+00 Coeff: 0.133D-03-0.805D-02 0.861D-02 0.171D+00 0.314D+00 0.514D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=2.81D-06 DE=-1.05D-08 OVMax= 1.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.09D+00 3.96D-01 8.41D-01 6.54D-01 CP: 5.87D-01 E= -2029.28292107471 Delta-E= -0.000000000612 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28292107471 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 6.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03-0.762D-02 0.227D-02 0.682D-01 0.140D+00 0.316D+00 Coeff-Com: 0.480D+00 Coeff: 0.374D-03-0.762D-02 0.227D-02 0.682D-01 0.140D+00 0.316D+00 Coeff: 0.480D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.36D-06 DE=-6.12D-10 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.09D+00 3.97D-01 8.44D-01 6.53D-01 CP: 6.14D-01 5.38D-01 E= -2029.28292107481 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28292107481 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 8.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.390D-02 0.516D-03 0.221D-01 0.502D-01 0.136D+00 Coeff-Com: 0.303D+00 0.492D+00 Coeff: 0.223D-03-0.390D-02 0.516D-03 0.221D-01 0.502D-01 0.136D+00 Coeff: 0.303D+00 0.492D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=4.43D-07 DE=-1.04D-10 OVMax= 8.76D-07 SCF Done: E(RB3LYP) = -2029.28292107 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0225 KE= 1.984606549965D+03 PE=-1.577057647415D+04 EE= 6.229354842467D+03 Leave Link 502 at Sun Oct 29 08:18:07 2023, MaxMem= 1073741824 cpu: 1491.4 elap: 186.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29162 LenP2D= 85319. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:18:09 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:18:09 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:19:38 2023, MaxMem= 1073741824 cpu: 711.4 elap: 89.1 (Enter /opt/g16/l716.exe) Dipole =-4.68220904D-01 7.43732987D-01 5.06420199D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000030063 0.000018537 -0.000004205 2 13 -0.000052502 -0.000131622 -0.000232712 3 6 -0.000082345 -0.000002643 0.000093484 4 6 0.000033065 0.000023021 0.000033476 5 1 -0.000021294 0.000015089 -0.000013371 6 6 0.000011077 -0.000037781 -0.000021290 7 1 -0.000006629 0.000002226 0.000011692 8 6 -0.000072693 -0.000016879 0.000007173 9 1 0.000010133 -0.000000291 0.000008408 10 6 0.000068265 0.000071816 -0.000000523 11 6 -0.000036651 -0.000035864 -0.000002747 12 1 0.000004699 0.000003435 0.000007439 13 6 0.000046357 0.000031244 0.000001012 14 1 0.000004304 -0.000001567 -0.000011316 15 6 0.000042504 -0.000095018 -0.000033019 16 1 0.000018248 0.000016813 0.000036807 17 6 -0.000182364 0.000180403 -0.000086612 18 6 0.000044227 -0.000016566 0.000029966 19 6 -0.000180616 -0.000070189 -0.000124959 20 6 0.000141109 0.000225811 0.000111681 21 6 -0.000033210 -0.000123391 -0.000080125 22 1 -0.000014645 0.000005387 0.000008135 23 1 -0.000017980 0.000041579 -0.000012887 24 1 0.000000909 0.000011429 0.000012557 25 6 -0.000108124 -0.000055691 0.000003151 26 1 0.000017310 0.000008049 -0.000000780 27 1 0.000016011 0.000026300 -0.000018350 28 1 -0.000000979 0.000009509 0.000013966 29 6 -0.000018596 -0.000020486 -0.000042193 30 1 -0.000005311 0.000001970 0.000000095 31 1 -0.000017896 0.000027464 0.000029938 32 1 0.000015418 -0.000010074 0.000011080 33 6 -0.000011694 0.000027370 0.000032722 34 6 -0.000009091 -0.000029589 0.000010841 35 6 0.000007767 -0.000028239 -0.000049592 36 1 -0.000002589 -0.000002937 0.000003005 37 6 0.000022465 0.000039291 0.000007571 38 1 -0.000001936 0.000002420 -0.000005322 39 6 -0.000067084 0.000021005 -0.000030062 40 1 0.000007287 0.000004418 -0.000010358 41 6 0.000043418 -0.000056570 -0.000021693 42 6 0.000008379 -0.000040611 0.000017388 43 1 -0.000003058 0.000015193 -0.000029424 44 1 -0.000000611 -0.000006882 0.000014481 45 1 -0.000024612 0.000018770 -0.000011883 46 6 -0.000038941 0.000004914 0.000001116 47 1 0.000008349 -0.000026826 0.000018845 48 1 0.000046679 -0.000043574 -0.000023139 49 1 -0.000003146 0.000021271 0.000026686 50 6 -0.000268063 -0.000219537 -0.000105087 51 53 -0.000018287 0.000011219 -0.000023403 52 53 -0.000046104 -0.000006685 0.000016792 53 53 0.000034950 0.000030448 -0.000044235 54 53 0.000014479 0.000025291 0.000002852 55 7 0.000148330 0.000070233 -0.000234126 56 7 0.000101157 -0.000098692 0.000213677 57 7 0.000225702 0.000005332 0.000259443 58 7 0.000181882 0.000135212 0.000241638 59 6 0.000064019 -0.000070801 -0.000025659 60 1 0.000018095 0.000087707 0.000015065 61 1 0.000023110 -0.000015164 -0.000001030 62 1 -0.000038001 -0.000013567 0.000004114 63 6 -0.000021014 0.000038565 0.000019262 64 6 -0.000010486 -0.000141797 0.000002640 65 6 -0.000204517 -0.000081847 -0.000117263 66 6 0.000011228 0.000003031 -0.000016603 67 1 0.000012126 0.000032789 -0.000011264 68 6 -0.000056945 0.000044985 0.000049467 69 1 -0.000015671 0.000018106 0.000000183 70 6 -0.000016815 -0.000068553 0.000020991 71 1 -0.000004112 -0.000016667 0.000009467 72 6 0.000128295 -0.000021520 -0.000051346 73 6 0.000032678 0.000005299 0.000067818 74 1 -0.000046619 -0.000006748 -0.000028965 75 1 -0.000008324 -0.000014378 -0.000032075 76 1 0.000007690 0.000000157 -0.000005020 77 1 0.000043576 0.000053230 0.000033082 78 1 0.000170411 0.000132997 -0.000027223 79 1 -0.000036086 0.000059918 0.000080654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268063 RMS 0.000069843 Leave Link 716 at Sun Oct 29 08:19:39 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374057 RMS 0.000062329 Search for a local minimum. Step number 42 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62329D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 DE= -7.96D-06 DEPred=-4.78D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 2.8541D+00 1.0219D-01 Trust test= 1.67D+00 RLast= 3.41D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 ITU= -1 0 Eigenvalues --- 0.00068 0.00130 0.00204 0.00272 0.00311 Eigenvalues --- 0.00325 0.00406 0.00871 0.00936 0.01019 Eigenvalues --- 0.01169 0.01456 0.01475 0.01500 0.01530 Eigenvalues --- 0.01546 0.01564 0.01592 0.01651 0.01660 Eigenvalues --- 0.01731 0.01773 0.01826 0.01837 0.01896 Eigenvalues --- 0.01918 0.01976 0.01985 0.02011 0.02021 Eigenvalues --- 0.02046 0.02084 0.02094 0.02104 0.02105 Eigenvalues --- 0.02116 0.02125 0.02138 0.02143 0.02153 Eigenvalues --- 0.02159 0.02184 0.02233 0.02280 0.02330 Eigenvalues --- 0.02349 0.02428 0.02948 0.03161 0.04003 Eigenvalues --- 0.04227 0.04336 0.04988 0.05205 0.05251 Eigenvalues --- 0.05278 0.05595 0.05765 0.05790 0.05805 Eigenvalues --- 0.05832 0.06013 0.06260 0.06688 0.07074 Eigenvalues --- 0.07121 0.07143 0.07257 0.07283 0.07337 Eigenvalues --- 0.07352 0.07379 0.07404 0.07867 0.08312 Eigenvalues --- 0.08667 0.08796 0.08907 0.09114 0.10148 Eigenvalues --- 0.11598 0.13161 0.13494 0.14065 0.14687 Eigenvalues --- 0.14758 0.15470 0.15802 0.15876 0.15951 Eigenvalues --- 0.15959 0.15970 0.15981 0.15989 0.15990 Eigenvalues --- 0.15993 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16013 0.16020 0.16024 0.16038 0.16052 Eigenvalues --- 0.16079 0.16092 0.16118 0.16165 0.16212 Eigenvalues --- 0.16303 0.16404 0.16947 0.18133 0.18737 Eigenvalues --- 0.19652 0.19792 0.20705 0.22055 0.22095 Eigenvalues --- 0.22120 0.22157 0.22871 0.23338 0.23413 Eigenvalues --- 0.23459 0.23738 0.23962 0.24598 0.24672 Eigenvalues --- 0.24703 0.25020 0.25085 0.25172 0.25378 Eigenvalues --- 0.25472 0.25672 0.25897 0.27297 0.28178 Eigenvalues --- 0.28715 0.28891 0.29493 0.31672 0.32083 Eigenvalues --- 0.32517 0.32745 0.32922 0.32957 0.33110 Eigenvalues --- 0.33203 0.33320 0.33383 0.33432 0.33520 Eigenvalues --- 0.33582 0.33702 0.33834 0.33863 0.33929 Eigenvalues --- 0.33942 0.33956 0.33986 0.34002 0.34023 Eigenvalues --- 0.34050 0.34060 0.34062 0.34160 0.34204 Eigenvalues --- 0.34386 0.34583 0.34623 0.34771 0.34819 Eigenvalues --- 0.34820 0.34823 0.34840 0.34944 0.34974 Eigenvalues --- 0.34987 0.35019 0.35047 0.35078 0.35406 Eigenvalues --- 0.35852 0.37150 0.37369 0.37817 0.38124 Eigenvalues --- 0.39359 0.39749 0.40302 0.40417 0.40832 Eigenvalues --- 0.41034 0.41314 0.41397 0.41688 0.41865 Eigenvalues --- 0.42366 0.42556 0.42870 0.43127 0.45072 Eigenvalues --- 0.45190 0.45252 0.45380 0.45934 0.46280 Eigenvalues --- 0.46344 0.46546 0.47070 0.49967 0.50058 Eigenvalues --- 0.50368 0.55518 0.57018 0.67121 0.79541 Eigenvalues --- 2.62082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.88526849D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.96D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4672564034D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.61D-07 Info= 0 Equed=N FErr= 1.45D-10 BErr= 1.09D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.81D-07 Info= 0 Equed=N FErr= 1.45D-10 BErr= 6.61D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.08D-07 Info= 0 Equed=N FErr= 1.25D-10 BErr= 4.42D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.93D-07 Info= 0 Equed=N FErr= 2.41D-11 BErr= 2.33D-17 Old DIIS coefficients: 3.11813 -1.45769 -0.97955 -0.53401 1.64685 Old DIIS coefficients: -0.58256 -0.21116 0.00000 0.00000 0.00000 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.37639 -0.92492 -0.50423 1.55500 RFO-DIIS coefs: -0.55007 -0.19939 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00704309 RMS(Int)= 0.00005418 Iteration 2 RMS(Cart)= 0.00005698 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000176 ITry= 1 IFail=0 DXMaxC= 4.83D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74885 -0.00002 -0.00039 0.00003 -0.00036 4.74849 R2 4.74195 0.00004 -0.00077 0.00012 -0.00065 4.74130 R3 3.63384 -0.00002 0.00301 -0.00089 0.00212 3.63596 R4 3.61340 -0.00001 -0.00176 0.00066 -0.00110 3.61230 R5 4.73321 0.00002 -0.00084 0.00020 -0.00064 4.73257 R6 4.74882 0.00000 -0.00005 0.00010 0.00005 4.74887 R7 3.65897 0.00012 0.00260 -0.00015 0.00245 3.66142 R8 3.61462 0.00015 -0.00035 -0.00006 -0.00042 3.61421 R9 2.62227 -0.00000 0.00006 -0.00001 0.00006 2.62232 R10 2.71092 -0.00019 -0.00056 0.00013 -0.00043 2.71049 R11 2.68611 0.00001 -0.00035 0.00003 -0.00033 2.68578 R12 2.04616 -0.00003 0.00019 -0.00019 -0.00000 2.04616 R13 2.65415 0.00004 -0.00025 0.00006 -0.00019 2.65397 R14 2.05051 -0.00001 -0.00003 0.00001 -0.00002 2.05048 R15 2.59026 0.00009 0.00030 -0.00010 0.00020 2.59046 R16 2.05133 -0.00000 -0.00006 0.00002 -0.00004 2.05129 R17 2.68019 -0.00005 0.00001 -0.00012 -0.00011 2.68007 R18 2.67920 0.00000 0.00008 -0.00006 0.00001 2.67921 R19 2.73360 -0.00010 0.00016 -0.00005 0.00011 2.73371 R20 2.05150 0.00000 -0.00003 0.00002 -0.00001 2.05148 R21 2.59010 0.00004 0.00012 -0.00008 0.00004 2.59014 R22 2.05039 -0.00001 -0.00003 0.00000 -0.00003 2.05036 R23 2.65444 0.00008 0.00000 0.00002 0.00002 2.65446 R24 2.04850 -0.00002 -0.00000 -0.00003 -0.00003 2.04847 R25 2.62516 -0.00011 -0.00012 -0.00006 -0.00018 2.62498 R26 2.71147 -0.00014 -0.00030 0.00012 -0.00018 2.71129 R27 2.69555 0.00009 0.00022 -0.00002 0.00021 2.69576 R28 2.91161 -0.00002 -0.00001 -0.00022 -0.00023 2.91138 R29 2.58704 -0.00009 -0.00110 0.00009 -0.00101 2.58604 R30 2.53099 0.00025 0.00084 -0.00018 0.00066 2.53165 R31 2.92439 0.00009 0.00076 -0.00004 0.00071 2.92511 R32 2.92006 -0.00007 -0.00065 0.00016 -0.00048 2.91958 R33 2.91277 0.00002 -0.00027 0.00017 -0.00010 2.91267 R34 2.05733 0.00001 -0.00032 0.00010 -0.00022 2.05711 R35 2.05691 -0.00004 -0.00018 0.00004 -0.00014 2.05678 R36 2.06662 -0.00001 0.00001 -0.00003 -0.00002 2.06660 R37 2.06797 0.00000 -0.00004 0.00001 -0.00003 2.06794 R38 2.06205 -0.00001 -0.00015 0.00009 -0.00006 2.06199 R39 2.06153 0.00001 0.00007 -0.00002 0.00005 2.06158 R40 2.05780 0.00000 -0.00013 0.00003 -0.00009 2.05771 R41 2.06332 0.00001 0.00008 -0.00002 0.00007 2.06339 R42 2.06589 -0.00001 0.00006 -0.00003 0.00003 2.06592 R43 2.66720 -0.00002 -0.00031 0.00007 -0.00024 2.66696 R44 2.65753 0.00007 -0.00006 0.00004 -0.00002 2.65751 R45 2.69539 0.00005 -0.00012 0.00012 0.00000 2.69540 R46 2.64020 0.00001 0.00009 -0.00003 0.00006 2.64026 R47 2.85091 -0.00002 0.00019 -0.00010 0.00009 2.85100 R48 2.05247 -0.00000 -0.00003 0.00000 -0.00003 2.05244 R49 2.63346 -0.00004 -0.00005 -0.00001 -0.00006 2.63340 R50 2.05164 -0.00000 -0.00002 -0.00000 -0.00002 2.05161 R51 2.62702 0.00001 0.00018 -0.00005 0.00014 2.62715 R52 2.05328 -0.00000 -0.00004 0.00001 -0.00003 2.05325 R53 2.64637 -0.00004 -0.00016 0.00003 -0.00014 2.64623 R54 2.84791 -0.00000 0.00044 -0.00020 0.00025 2.84816 R55 2.06211 0.00002 0.00027 0.00002 0.00029 2.06240 R56 2.06497 -0.00000 -0.00009 0.00000 -0.00008 2.06489 R57 2.06948 -0.00001 -0.00027 0.00006 -0.00021 2.06928 R58 2.06855 -0.00001 -0.00018 0.00003 -0.00015 2.06840 R59 2.05504 -0.00007 0.00023 -0.00018 0.00004 2.05508 R60 2.06844 0.00000 -0.00001 0.00001 -0.00001 2.06843 R61 2.56567 0.00001 -0.00097 0.00004 -0.00093 2.56474 R62 2.52107 -0.00024 0.00018 -0.00022 -0.00004 2.52103 R63 2.82508 -0.00001 0.00023 -0.00006 0.00016 2.82524 R64 2.69648 -0.00002 -0.00008 -0.00014 -0.00022 2.69626 R65 2.05974 -0.00001 0.00003 0.00003 0.00006 2.05979 R66 2.05741 -0.00000 -0.00000 0.00000 0.00000 2.05741 R67 2.06855 -0.00001 -0.00033 0.00000 -0.00033 2.06823 R68 2.65624 -0.00009 0.00118 -0.00069 0.00049 2.65673 R69 2.66771 -0.00009 -0.00005 -0.00014 -0.00019 2.66752 R70 2.84487 -0.00008 0.00020 -0.00025 -0.00005 2.84482 R71 2.64580 -0.00001 -0.00034 0.00011 -0.00023 2.64557 R72 2.06590 -0.00001 -0.00059 0.00026 -0.00033 2.06558 R73 2.05632 0.00022 -0.00014 0.00042 0.00028 2.05659 R74 2.07057 -0.00009 -0.00002 -0.00006 -0.00008 2.07049 R75 2.05280 -0.00003 -0.00012 0.00003 -0.00009 2.05271 R76 2.62810 0.00006 -0.00006 0.00009 0.00004 2.62814 R77 2.05170 -0.00000 -0.00007 0.00004 -0.00003 2.05167 R78 2.63274 -0.00005 -0.00000 -0.00009 -0.00009 2.63265 R79 2.05250 0.00000 -0.00002 0.00001 -0.00001 2.05249 R80 2.64062 0.00007 -0.00028 0.00028 -0.00000 2.64062 R81 2.85274 -0.00001 0.00026 -0.00009 0.00017 2.85291 R82 2.07158 -0.00005 0.00003 -0.00002 0.00001 2.07159 R83 2.06412 -0.00000 0.00004 -0.00002 0.00002 2.06414 R84 2.06668 0.00001 -0.00035 0.00010 -0.00026 2.06642 A1 1.97279 0.00002 0.00059 -0.00006 0.00054 1.97332 A2 1.94767 -0.00004 -0.00100 -0.00013 -0.00114 1.94653 A3 2.07215 0.00004 0.00243 -0.00005 0.00238 2.07453 A4 2.16541 -0.00003 -0.00071 0.00025 -0.00046 2.16494 A5 1.97770 -0.00003 -0.00094 -0.00007 -0.00102 1.97667 A6 1.22130 0.00004 -0.00045 0.00013 -0.00031 1.22099 A7 1.98401 -0.00003 -0.00089 -0.00024 -0.00114 1.98287 A8 2.17137 -0.00001 -0.00174 0.00087 -0.00088 2.17049 A9 1.99167 0.00008 0.00314 0.00000 0.00314 1.99481 A10 1.93590 0.00000 -0.00081 0.00014 -0.00067 1.93523 A11 2.03871 0.00005 0.00152 -0.00077 0.00075 2.03945 A12 1.22862 -0.00009 -0.00049 -0.00002 -0.00051 1.22811 A13 2.09184 -0.00001 0.00020 -0.00015 0.00005 2.09189 A14 2.03845 0.00036 -0.00056 0.00057 0.00001 2.03846 A15 2.14772 -0.00035 0.00035 -0.00047 -0.00012 2.14759 A16 2.06280 0.00004 -0.00022 0.00006 -0.00016 2.06264 A17 2.13993 -0.00008 0.00005 -0.00005 -0.00000 2.13993 A18 2.07976 0.00004 0.00018 -0.00001 0.00017 2.07993 A19 2.09013 -0.00001 -0.00000 0.00003 0.00002 2.09015 A20 2.07907 0.00003 -0.00012 0.00010 -0.00001 2.07906 A21 2.11348 -0.00002 0.00011 -0.00012 -0.00002 2.11346 A22 2.11132 0.00000 -0.00003 -0.00001 -0.00005 2.11127 A23 2.10624 -0.00002 0.00003 -0.00006 -0.00003 2.10621 A24 2.06526 0.00002 0.00001 0.00006 0.00008 2.06533 A25 2.06502 0.00017 0.00030 -0.00001 0.00029 2.06531 A26 2.10922 -0.00007 -0.00007 0.00001 -0.00006 2.10916 A27 2.10885 -0.00010 -0.00022 -0.00001 -0.00023 2.10862 A28 2.06485 0.00000 -0.00015 0.00005 -0.00010 2.06474 A29 2.10763 -0.00001 0.00016 -0.00003 0.00013 2.10776 A30 2.11070 0.00001 -0.00001 -0.00002 -0.00003 2.11067 A31 2.11381 -0.00002 -0.00000 -0.00005 -0.00006 2.11376 A32 2.07934 0.00004 -0.00014 0.00012 -0.00002 2.07932 A33 2.08971 -0.00002 0.00014 -0.00006 0.00008 2.08979 A34 2.07816 0.00003 0.00031 -0.00006 0.00025 2.07841 A35 2.13987 -0.00009 -0.00001 -0.00009 -0.00010 2.13977 A36 2.06432 0.00006 -0.00031 0.00017 -0.00014 2.06418 A37 2.09166 0.00002 0.00016 -0.00001 0.00015 2.09181 A38 2.02320 0.00035 -0.00033 -0.00002 -0.00035 2.02285 A39 2.16707 -0.00037 0.00016 0.00005 0.00021 2.16729 A40 2.03755 0.00014 0.00000 0.00007 0.00008 2.03763 A41 2.20692 -0.00029 -0.00004 -0.00012 -0.00015 2.20676 A42 2.03852 0.00014 0.00004 0.00003 0.00007 2.03859 A43 2.17860 -0.00022 -0.00003 -0.00018 -0.00022 2.17839 A44 2.20803 0.00024 0.00032 -0.00003 0.00029 2.20832 A45 1.89489 -0.00002 -0.00025 0.00022 -0.00003 1.89486 A46 1.91579 0.00001 0.00038 -0.00027 0.00011 1.91590 A47 1.94352 0.00001 -0.00011 0.00001 -0.00010 1.94342 A48 1.93931 -0.00001 0.00060 -0.00029 0.00031 1.93963 A49 1.87035 0.00003 0.00014 0.00000 0.00014 1.87050 A50 1.87888 -0.00002 -0.00137 0.00048 -0.00089 1.87798 A51 1.91360 -0.00001 0.00030 0.00009 0.00039 1.91399 A52 1.95004 -0.00001 -0.00043 0.00016 -0.00026 1.94978 A53 1.95828 -0.00002 0.00012 -0.00012 -0.00000 1.95828 A54 1.88316 -0.00002 -0.00019 -0.00001 -0.00020 1.88295 A55 1.90475 0.00002 0.00034 -0.00011 0.00023 1.90498 A56 1.87959 0.00001 0.00012 0.00003 0.00015 1.87974 A57 1.88514 0.00001 0.00005 0.00006 0.00011 1.88525 A58 1.88675 0.00002 0.00009 0.00004 0.00013 1.88688 A59 1.94515 0.00005 0.00041 -0.00008 0.00033 1.94548 A60 1.96079 -0.00002 -0.00045 0.00019 -0.00026 1.96053 A61 1.87883 -0.00003 -0.00019 0.00003 -0.00017 1.87866 A62 1.88058 -0.00000 0.00006 -0.00006 0.00000 1.88058 A63 1.90869 -0.00002 0.00007 -0.00011 -0.00004 1.90864 A64 1.96925 0.00000 0.00074 -0.00033 0.00042 1.96967 A65 1.94057 0.00002 -0.00048 0.00022 -0.00026 1.94031 A66 1.89353 -0.00003 -0.00051 0.00009 -0.00042 1.89311 A67 1.89574 -0.00002 0.00030 -0.00015 0.00015 1.89589 A68 1.88374 0.00001 -0.00015 0.00005 -0.00010 1.88364 A69 1.87804 0.00001 0.00007 0.00013 0.00020 1.87824 A70 2.11744 -0.00005 0.00014 -0.00008 0.00006 2.11750 A71 2.05564 -0.00004 0.00053 -0.00041 0.00012 2.05576 A72 2.10525 0.00009 -0.00069 0.00056 -0.00013 2.10511 A73 2.06579 0.00003 -0.00009 0.00011 0.00002 2.06581 A74 2.12465 -0.00005 -0.00030 -0.00020 -0.00050 2.12416 A75 2.09132 0.00002 0.00044 0.00010 0.00054 2.09186 A76 2.07552 0.00000 -0.00002 0.00003 0.00000 2.07552 A77 2.11219 -0.00000 -0.00001 -0.00006 -0.00006 2.11213 A78 2.09533 0.00000 0.00003 0.00003 0.00006 2.09539 A79 2.09615 -0.00000 0.00000 0.00001 0.00001 2.09616 A80 2.08950 0.00000 -0.00002 0.00002 0.00000 2.08950 A81 2.09743 -0.00000 0.00002 -0.00003 -0.00001 2.09742 A82 2.09563 -0.00001 0.00005 -0.00006 -0.00000 2.09562 A83 2.11630 0.00001 -0.00006 0.00004 -0.00002 2.11627 A84 2.07126 0.00000 0.00001 0.00002 0.00003 2.07129 A85 2.06274 0.00001 -0.00004 0.00001 -0.00003 2.06271 A86 2.14085 0.00004 -0.00029 0.00016 -0.00013 2.14073 A87 2.07958 -0.00005 0.00034 -0.00017 0.00016 2.07975 A88 1.97170 -0.00002 -0.00034 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-3.00912 D120 3.11250 0.00001 0.00066 0.00005 0.00071 3.11321 D121 0.02844 -0.00000 -0.00030 -0.00032 -0.00062 0.02782 D122 -0.06692 -0.00002 -0.00177 0.00076 -0.00101 -0.06793 D123 3.07920 -0.00003 -0.00366 0.00126 -0.00240 3.07680 D124 -3.10048 -0.00001 -0.00151 0.00005 -0.00146 -3.10193 D125 0.04565 -0.00002 -0.00340 0.00055 -0.00285 0.04280 D126 -1.54387 -0.00004 0.00053 -0.00118 -0.00065 -1.54452 D127 1.63432 -0.00004 0.00691 -0.00164 0.00527 1.63960 D128 1.49342 -0.00005 0.00026 -0.00048 -0.00022 1.49320 D129 -1.61157 -0.00005 0.00663 -0.00094 0.00570 -1.60587 D130 3.12525 -0.00000 0.00034 -0.00010 0.00024 3.12549 D131 -0.03460 0.00000 0.00034 0.00016 0.00050 -0.03410 D132 -0.07274 0.00001 0.00125 0.00025 0.00150 -0.07124 D133 3.05060 0.00001 0.00125 0.00051 0.00177 3.05236 D134 -0.79391 -0.00002 -0.01521 0.00048 -0.01474 -0.80865 D135 -2.91095 -0.00001 -0.01454 0.00041 -0.01412 -2.92507 D136 1.28833 -0.00002 -0.01493 0.00037 -0.01456 1.27377 D137 2.40603 -0.00003 -0.01616 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-1.64532 -0.00000 0.00467 -0.00143 0.00324 -1.64208 D174 -1.89375 0.00005 0.00060 -0.00331 -0.00271 -1.89646 D175 1.29879 0.00004 0.00033 -0.00241 -0.00208 1.29670 D176 -0.04310 -0.00004 0.00157 -0.00074 0.00084 -0.04227 D177 3.13599 -0.00004 0.00128 -0.00068 0.00061 3.13660 D178 3.04599 -0.00003 0.00188 -0.00165 0.00023 3.04622 D179 -0.05810 -0.00003 0.00159 -0.00159 0.00000 -0.05810 D180 -3.13741 0.00002 -0.00091 0.00038 -0.00053 -3.13794 D181 0.03726 0.00004 -0.00076 0.00102 0.00026 0.03752 D182 0.05579 0.00002 -0.00116 0.00129 0.00013 0.05592 D183 -3.05272 0.00004 -0.00101 0.00192 0.00091 -3.05181 D184 2.66419 -0.00004 -0.01122 -0.00050 -0.01171 2.65248 D185 0.54956 -0.00003 -0.00999 -0.00096 -0.01095 0.53862 D186 -1.53615 -0.00001 -0.00933 -0.00143 -0.01076 -1.54692 D187 -0.51551 -0.00004 -0.01095 -0.00055 -0.01150 -0.52701 D188 -2.63014 -0.00003 -0.00972 -0.00101 -0.01073 -2.64087 D189 1.56733 -0.00000 -0.00906 -0.00148 -0.01055 1.55678 D190 -3.12519 0.00001 0.00021 -0.00005 0.00016 -3.12503 D191 0.02116 0.00001 -0.00074 0.00054 -0.00021 0.02096 D192 0.05308 0.00001 -0.00001 0.00000 -0.00001 0.05307 D193 -3.08375 0.00002 -0.00097 0.00058 -0.00038 -3.08413 D194 -3.14067 -0.00001 0.00033 -0.00031 0.00002 -3.14065 D195 0.01705 0.00001 -0.00053 0.00080 0.00027 0.01732 D196 0.00575 -0.00000 -0.00064 0.00028 -0.00035 0.00539 D197 -3.11971 0.00002 -0.00149 0.00139 -0.00011 -3.11982 D198 3.10940 -0.00001 0.00073 -0.00102 -0.00029 3.10911 D199 -0.01954 -0.00002 0.00099 -0.00111 -0.00012 -0.01966 D200 -0.01607 0.00000 -0.00014 0.00009 -0.00005 -0.01612 D201 3.13817 -0.00000 0.00013 -0.00001 0.00012 3.13829 D202 -0.01620 0.00000 -0.00017 0.00009 -0.00008 -0.01629 D203 3.09291 -0.00001 -0.00030 -0.00054 -0.00083 3.09208 D204 3.13790 -0.00000 0.00010 -0.00001 0.00009 3.13799 D205 -0.03617 -0.00001 -0.00003 -0.00063 -0.00066 -0.03683 D206 -1.25427 -0.00002 -0.01058 -0.00208 -0.01266 -1.26693 D207 2.94129 -0.00004 -0.01033 -0.00207 -0.01240 2.92888 D208 0.84696 -0.00001 -0.00953 -0.00209 -0.01162 0.83534 D209 1.92091 -0.00001 -0.01043 -0.00144 -0.01187 1.90904 D210 -0.16672 -0.00003 -0.01018 -0.00143 -0.01161 -0.17833 D211 -2.26104 0.00000 -0.00938 -0.00145 -0.01083 -2.27187 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.048343 0.001800 NO RMS Displacement 0.007041 0.001200 NO Predicted change in Energy=-9.311861D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:19:39 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.76D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.233313 -0.068683 -1.078537 2 13 0 2.516843 -0.031584 0.928574 3 6 0 -1.198158 2.427353 0.178867 4 6 0 -2.320593 3.217271 0.383337 5 1 0 -3.263334 2.723995 0.584162 6 6 0 -2.286736 4.618364 0.292863 7 1 0 -3.188407 5.192088 0.480488 8 6 0 -1.118234 5.235267 -0.072041 9 1 0 -1.064242 6.314770 -0.172359 10 6 0 0.042045 4.473338 -0.362911 11 6 0 1.201485 5.156697 -0.808798 12 1 0 1.158950 6.237683 -0.899243 13 6 0 2.344209 4.467866 -1.122421 14 1 0 3.235361 4.985349 -1.461965 15 6 0 2.365262 3.071808 -0.968449 16 1 0 3.288356 2.534977 -1.154933 17 6 0 1.260428 2.349920 -0.535137 18 6 0 0.037105 3.033162 -0.226630 19 6 0 -2.165694 0.447646 1.223948 20 6 0 -2.105373 0.790489 2.724740 21 6 0 -1.995265 -0.511126 3.555202 22 1 0 -1.156382 -1.125134 3.232299 23 1 0 -2.907573 -1.103291 3.514589 24 1 0 -1.820195 -0.230636 4.597618 25 6 0 -3.386652 1.519529 3.187092 26 1 0 -3.301238 1.709158 4.261456 27 1 0 -4.274603 0.905307 3.029312 28 1 0 -3.518992 2.481134 2.689142 29 6 0 -0.871221 1.655380 3.047992 30 1 0 -0.939309 2.660579 2.634926 31 1 0 0.044776 1.188518 2.680251 32 1 0 -0.784755 1.743146 4.134268 33 6 0 -3.838182 -1.435347 1.215572 34 6 0 -5.202007 -1.076466 1.269775 35 6 0 -6.111642 -2.001542 1.788296 36 1 0 -7.161289 -1.729023 1.848270 37 6 0 -5.693407 -3.263977 2.204560 38 1 0 -6.413197 -3.971699 2.604192 39 6 0 -4.354482 -3.619583 2.088120 40 1 0 -4.026102 -4.610370 2.389883 41 6 0 -3.405481 -2.721680 1.584059 42 6 0 -5.698437 0.237991 0.720332 43 1 0 -5.083568 1.086340 1.025855 44 1 0 -6.724008 0.427588 1.046267 45 1 0 -5.691897 0.228687 -0.374623 46 6 0 -1.969664 -3.163083 1.460796 47 1 0 -1.587850 -3.521864 2.421803 48 1 0 -1.311565 -2.367091 1.120261 49 1 0 -1.883758 -3.985925 0.744118 50 6 0 2.090267 0.251623 -1.346380 51 53 0 -3.635667 1.315335 -2.638033 52 53 0 -1.132331 -2.016616 -2.213621 53 53 0 1.595127 -1.759914 2.489079 54 53 0 4.244940 1.457319 1.983081 55 7 0 -1.381561 1.020297 0.259625 56 7 0 -2.925287 -0.495761 0.651431 57 7 0 1.459456 0.947426 -0.366620 58 7 0 2.893273 -0.680573 -0.830682 59 6 0 1.859502 0.454257 -2.809552 60 1 0 2.797651 0.475564 -3.364092 61 1 0 1.294747 1.367018 -2.991942 62 1 0 1.282131 -0.402142 -3.171576 63 6 0 3.717566 -1.557990 -1.596476 64 6 0 3.394325 -2.922744 -1.693754 65 6 0 2.218548 -3.515351 -0.963929 66 6 0 4.227075 -3.746550 -2.460432 67 1 0 3.976673 -4.799369 -2.554269 68 6 0 5.359002 -3.240908 -3.090714 69 1 0 5.992132 -3.895461 -3.681852 70 6 0 5.688938 -1.895262 -2.945063 71 1 0 6.588234 -1.502257 -3.410351 72 6 0 4.885687 -1.034956 -2.191895 73 6 0 5.300101 0.403621 -1.997122 74 1 0 4.663548 1.106469 -2.547163 75 1 0 6.322745 0.554523 -2.350024 76 1 0 5.260312 0.691549 -0.942958 77 1 0 1.827690 -4.384928 -1.498565 78 1 0 1.406918 -2.801278 -0.838402 79 1 0 2.513459 -3.844907 0.038511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544157 0.0340614 0.0328062 Leave Link 202 at Sun Oct 29 08:19:39 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5527.7322725051 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2598573166 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.4724151885 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:19:39 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29168 LenP2D= 85333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 777 777 781 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:19:42 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:19:42 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001953 -0.000162 0.000015 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97837702872 Leave Link 401 at Sun Oct 29 08:19:51 2023, MaxMem= 1073741824 cpu: 66.7 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28265588954 DIIS: error= 4.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28265588954 IErMin= 1 ErrMin= 4.41D-04 ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=6.27D-03 OVMax= 2.79D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2029.28291928636 Delta-E= -0.000263396826 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28291928636 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 2.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-01 0.107D+01 Coeff: -0.652D-01 0.107D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=5.03D-04 DE=-2.63D-04 OVMax= 8.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28289855267 Delta-E= 0.000020733696 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28289855267 IErMin= 1 ErrMin= 2.77D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 3.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.08D-06 MaxDP=5.03D-04 DE= 2.07D-05 OVMax= 2.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28289181863 Delta-E= 0.000006734042 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28289855267 IErMin= 2 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 3.23D-05 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: 0.540D+00 0.460D+00 Coeff-En: 0.564D+00 0.436D+00 Coeff: 0.554D+00 0.446D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.42D-03 DE= 6.73D-06 OVMax= 2.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 9.94D-01 E= -2029.28291472069 Delta-E= -0.000022902064 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28291472069 IErMin= 3 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 3.23D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.678D-02 0.383D+00 0.610D+00 Coeff-En: 0.000D+00 0.344D+00 0.656D+00 Coeff: 0.677D-02 0.383D+00 0.610D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=4.81D-04 DE=-2.29D-05 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.00D+00 5.96D-01 E= -2029.28292932763 Delta-E= -0.000014606941 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28292932763 IErMin= 4 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-07 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02 0.249D+00 0.412D+00 0.342D+00 Coeff: -0.390D-02 0.249D+00 0.412D+00 0.342D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.00D-04 DE=-1.46D-05 OVMax= 3.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 1.00D+00 6.18D-01 3.69D-01 E= -2029.28293001112 Delta-E= -0.000000683485 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28293001112 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 6.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.149D+00 0.246D+00 0.214D+00 0.394D+00 Coeff: -0.259D-02 0.149D+00 0.246D+00 0.214D+00 0.394D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.28D-05 DE=-6.83D-07 OVMax= 2.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.00D+00 6.17D-01 3.83D-01 7.10D-01 E= -2029.28293001958 Delta-E= -0.000000008462 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28293001958 IErMin= 6 ErrMin= 6.74D-07 ErrMax= 6.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.611D-01 0.101D+00 0.897D-01 0.229D+00 0.520D+00 Coeff: -0.111D-02 0.611D-01 0.101D+00 0.897D-01 0.229D+00 0.520D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=3.15D-06 DE=-8.46D-09 OVMax= 6.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.00D+00 6.17D-01 3.81D-01 7.29D-01 CP: 8.60D-01 E= -2029.28293002004 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28293002004 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.850D-02 0.142D-01 0.131D-01 0.606D-01 0.295D+00 Coeff-Com: 0.609D+00 Coeff: -0.171D-03 0.850D-02 0.142D-01 0.131D-01 0.606D-01 0.295D+00 Coeff: 0.609D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.18D-06 DE=-4.60D-10 OVMax= 1.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.00D+00 6.17D-01 3.82D-01 7.38D-01 CP: 8.92D-01 7.74D-01 E= -2029.28293002007 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28293002007 IErMin= 8 ErrMin= 6.36D-08 ErrMax= 6.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.154D-02-0.250D-02-0.192D-02 0.124D-01 0.127D+00 Coeff-Com: 0.384D+00 0.483D+00 Coeff: 0.175D-04-0.154D-02-0.250D-02-0.192D-02 0.124D-01 0.127D+00 Coeff: 0.384D+00 0.483D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=3.86D-07 DE=-2.73D-11 OVMax= 7.78D-07 SCF Done: E(RB3LYP) = -2029.28293002 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0225 KE= 1.984608342590D+03 PE=-1.577086217884D+04 EE= 6.229498491046D+03 Leave Link 502 at Sun Oct 29 08:23:23 2023, MaxMem= 1073741824 cpu: 1690.2 elap: 211.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29168 LenP2D= 85333. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:23:25 2023, MaxMem= 1073741824 cpu: 15.8 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:23:25 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:24:54 2023, MaxMem= 1073741824 cpu: 710.2 elap: 88.9 (Enter /opt/g16/l716.exe) Dipole =-4.66528703D-01 7.36770254D-01 5.07400058D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000218129 0.000167337 -0.000142982 2 13 0.000133072 0.000124043 -0.000093359 3 6 0.000030752 0.000008867 0.000064446 4 6 0.000040732 -0.000020315 0.000010916 5 1 -0.000006471 0.000019430 0.000026151 6 6 -0.000055635 0.000020811 0.000001823 7 1 -0.000002970 0.000010039 -0.000000599 8 6 -0.000014454 -0.000034371 0.000002289 9 1 0.000004564 0.000012504 0.000003977 10 6 0.000033759 -0.000005502 0.000000931 11 6 -0.000037520 -0.000016078 0.000004124 12 1 -0.000002687 0.000013578 -0.000000816 13 6 0.000073553 0.000032905 -0.000000955 14 1 -0.000004948 0.000000478 -0.000001721 15 6 0.000022088 -0.000052980 0.000011767 16 1 -0.000004092 0.000045215 0.000034386 17 6 -0.000219238 0.000052726 -0.000043351 18 6 0.000010140 0.000057286 0.000014970 19 6 -0.000001198 -0.000182367 -0.000135172 20 6 0.000082050 -0.000010138 -0.000005108 21 6 0.000044476 0.000053390 0.000001541 22 1 -0.000037079 -0.000036516 -0.000013742 23 1 0.000016353 0.000000597 0.000007727 24 1 -0.000001333 -0.000000058 0.000010948 25 6 -0.000073568 0.000019974 -0.000011554 26 1 0.000017232 0.000022657 -0.000009553 27 1 0.000020292 -0.000010239 -0.000002016 28 1 0.000020170 0.000011296 0.000005114 29 6 -0.000021512 -0.000016124 -0.000061485 30 1 0.000007674 0.000015937 0.000007566 31 1 -0.000000016 0.000059299 0.000018939 32 1 -0.000019692 -0.000010600 0.000017372 33 6 -0.000101335 0.000010840 -0.000032618 34 6 0.000056383 0.000040086 0.000002950 35 6 -0.000000978 0.000008236 -0.000015068 36 1 0.000004378 -0.000000865 -0.000005702 37 6 -0.000029997 0.000016481 -0.000008508 38 1 0.000002167 -0.000006817 -0.000000203 39 6 -0.000001136 -0.000003600 -0.000029073 40 1 0.000008979 -0.000009366 -0.000004098 41 6 -0.000044763 -0.000028101 -0.000027192 42 6 -0.000021310 -0.000055441 -0.000044382 43 1 -0.000000308 0.000012788 -0.000025653 44 1 0.000006245 0.000007185 0.000008356 45 1 -0.000034662 -0.000004837 0.000040717 46 6 0.000052892 0.000000368 0.000027438 47 1 0.000000407 -0.000020487 -0.000000580 48 1 0.000072739 -0.000065878 -0.000017135 49 1 -0.000035820 -0.000000676 0.000019434 50 6 -0.000249163 -0.000306618 0.000171837 51 53 0.000026070 0.000002895 -0.000011246 52 53 -0.000140199 -0.000051749 0.000047678 53 53 -0.000023928 -0.000086477 -0.000000667 54 53 -0.000025697 0.000017060 0.000006482 55 7 0.000049801 0.000007208 0.000105013 56 7 0.000166692 -0.000023415 0.000087302 57 7 0.000247060 0.000048695 -0.000074256 58 7 -0.000066734 0.000152366 -0.000091426 59 6 0.000034068 -0.000004249 -0.000037805 60 1 -0.000038841 0.000078711 0.000014295 61 1 0.000031131 -0.000011399 0.000018616 62 1 -0.000035245 -0.000046402 -0.000000098 63 6 0.000119971 -0.000133494 0.000168498 64 6 0.000040898 0.000167140 -0.000102493 65 6 -0.000036691 0.000005799 -0.000069741 66 6 0.000084310 -0.000011174 -0.000008799 67 1 -0.000006367 -0.000012738 -0.000002706 68 6 -0.000043883 0.000052132 0.000042427 69 1 -0.000007763 -0.000005227 0.000004853 70 6 -0.000061609 -0.000093399 0.000040676 71 1 -0.000008314 0.000004839 -0.000000058 72 6 0.000111949 0.000069925 -0.000060529 73 6 -0.000008196 -0.000059046 0.000069396 74 1 0.000008241 -0.000012049 -0.000008896 75 1 -0.000004209 -0.000002052 -0.000007697 76 1 0.000018445 0.000019389 -0.000037147 77 1 0.000040894 -0.000106427 0.000053619 78 1 0.000084040 0.000080075 0.000022555 79 1 -0.000076973 0.000006685 0.000049062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306618 RMS 0.000063343 Leave Link 716 at Sun Oct 29 08:24:54 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576422 RMS 0.000084821 Search for a local minimum. Step number 43 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84821D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 DE= -8.95D-06 DEPred=-9.31D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 2.8541D+00 2.7876D-01 Trust test= 9.61D-01 RLast= 9.29D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 ITU= 1 -1 0 Eigenvalues --- 0.00063 0.00100 0.00197 0.00273 0.00316 Eigenvalues --- 0.00324 0.00410 0.00865 0.00935 0.01014 Eigenvalues --- 0.01142 0.01459 0.01472 0.01502 0.01531 Eigenvalues --- 0.01547 0.01562 0.01585 0.01650 0.01660 Eigenvalues --- 0.01733 0.01773 0.01830 0.01841 0.01898 Eigenvalues --- 0.01918 0.01981 0.01986 0.02007 0.02022 Eigenvalues --- 0.02045 0.02084 0.02094 0.02104 0.02105 Eigenvalues --- 0.02116 0.02125 0.02138 0.02142 0.02153 Eigenvalues --- 0.02159 0.02178 0.02234 0.02280 0.02318 Eigenvalues --- 0.02348 0.02409 0.02967 0.03140 0.04045 Eigenvalues --- 0.04191 0.04326 0.05042 0.05206 0.05249 Eigenvalues --- 0.05283 0.05655 0.05765 0.05790 0.05808 Eigenvalues --- 0.05870 0.06047 0.06264 0.06726 0.07076 Eigenvalues --- 0.07115 0.07141 0.07263 0.07298 0.07343 Eigenvalues --- 0.07351 0.07388 0.07417 0.07853 0.08319 Eigenvalues --- 0.08672 0.08796 0.08913 0.09129 0.10240 Eigenvalues --- 0.11614 0.13190 0.13507 0.14080 0.14647 Eigenvalues --- 0.14727 0.15464 0.15796 0.15902 0.15952 Eigenvalues --- 0.15958 0.15971 0.15982 0.15989 0.15990 Eigenvalues --- 0.15993 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16005 0.16012 Eigenvalues --- 0.16013 0.16023 0.16025 0.16039 0.16055 Eigenvalues --- 0.16086 0.16093 0.16117 0.16177 0.16221 Eigenvalues --- 0.16317 0.16368 0.16946 0.18268 0.18953 Eigenvalues --- 0.19602 0.19788 0.20684 0.22052 0.22087 Eigenvalues --- 0.22121 0.22131 0.22864 0.23363 0.23411 Eigenvalues --- 0.23460 0.23687 0.23936 0.24606 0.24654 Eigenvalues --- 0.24801 0.25030 0.25061 0.25159 0.25374 Eigenvalues --- 0.25568 0.25650 0.26249 0.27393 0.28157 Eigenvalues --- 0.28807 0.28931 0.29483 0.31695 0.32079 Eigenvalues --- 0.32523 0.32821 0.32930 0.32965 0.33123 Eigenvalues --- 0.33206 0.33323 0.33384 0.33442 0.33518 Eigenvalues --- 0.33583 0.33712 0.33834 0.33849 0.33928 Eigenvalues --- 0.33941 0.33958 0.33986 0.34003 0.34023 Eigenvalues --- 0.34050 0.34061 0.34065 0.34161 0.34204 Eigenvalues --- 0.34405 0.34556 0.34635 0.34808 0.34819 Eigenvalues --- 0.34823 0.34825 0.34869 0.34944 0.34974 Eigenvalues --- 0.34987 0.35033 0.35056 0.35079 0.35411 Eigenvalues --- 0.35763 0.37275 0.37349 0.38029 0.38927 Eigenvalues --- 0.39373 0.39760 0.40297 0.40437 0.40833 Eigenvalues --- 0.41036 0.41321 0.41413 0.41688 0.41770 Eigenvalues --- 0.42403 0.42559 0.42869 0.43243 0.45085 Eigenvalues --- 0.45193 0.45252 0.45378 0.45914 0.46291 Eigenvalues --- 0.46335 0.46513 0.46831 0.49976 0.50025 Eigenvalues --- 0.50955 0.55400 0.57649 0.69128 0.82646 Eigenvalues --- 2.65602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.02661557D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.95D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3427459189D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.33D-07 Info= 0 Equed=N FErr= 2.62D-10 BErr= 5.95D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.49D-07 Info= 0 Equed=N FErr= 1.95D-10 BErr= 8.43D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.00D-07 Info= 0 Equed=N FErr= 4.66D-11 BErr= 4.74D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40203 0.52125 -0.62073 -0.75231 0.22163 RFO-DIIS coefs: 0.31591 0.07704 -0.16482 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00501505 RMS(Int)= 0.00002942 Iteration 2 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000120 ITry= 1 IFail=0 DXMaxC= 3.95D-02 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74849 0.00001 -0.00030 0.00015 -0.00014 4.74835 R2 4.74130 0.00013 -0.00026 0.00018 -0.00009 4.74121 R3 3.63596 -0.00023 0.00157 -0.00093 0.00063 3.63660 R4 3.61230 0.00009 -0.00090 0.00051 -0.00039 3.61191 R5 4.73257 0.00005 -0.00072 0.00060 -0.00011 4.73246 R6 4.74887 0.00002 0.00019 -0.00003 0.00016 4.74903 R7 3.66142 0.00003 0.00199 -0.00051 0.00149 3.66290 R8 3.61421 0.00009 0.00023 -0.00026 -0.00003 3.61417 R9 2.62232 0.00000 0.00000 0.00004 0.00005 2.62237 R10 2.71049 -0.00014 -0.00037 0.00018 -0.00019 2.71031 R11 2.68578 0.00007 -0.00009 -0.00000 -0.00009 2.68569 R12 2.04616 -0.00002 0.00002 -0.00002 0.00000 2.04616 R13 2.65397 0.00011 -0.00015 0.00009 -0.00006 2.65391 R14 2.05048 0.00000 -0.00003 0.00002 -0.00001 2.05048 R15 2.59046 0.00007 0.00018 -0.00008 0.00010 2.59056 R16 2.05129 0.00001 -0.00003 0.00003 -0.00000 2.05129 R17 2.68007 -0.00003 -0.00012 0.00002 -0.00010 2.67997 R18 2.67921 0.00002 0.00004 -0.00001 0.00003 2.67924 R19 2.73371 -0.00017 0.00010 -0.00009 0.00001 2.73372 R20 2.05148 0.00001 -0.00001 0.00002 0.00001 2.05149 R21 2.59014 0.00005 0.00000 -0.00002 -0.00002 2.59012 R22 2.05036 0.00000 -0.00003 0.00002 -0.00001 2.05035 R23 2.65446 0.00010 0.00007 0.00001 0.00007 2.65454 R24 2.04847 -0.00002 -0.00005 0.00001 -0.00003 2.04844 R25 2.62498 -0.00003 -0.00023 0.00012 -0.00011 2.62487 R26 2.71129 -0.00016 -0.00014 0.00010 -0.00005 2.71124 R27 2.69576 0.00002 0.00032 -0.00010 0.00022 2.69598 R28 2.91138 0.00005 -0.00014 0.00006 -0.00009 2.91129 R29 2.58604 0.00019 -0.00071 0.00027 -0.00045 2.58559 R30 2.53165 0.00008 0.00060 -0.00015 0.00046 2.53211 R31 2.92511 -0.00002 0.00066 -0.00028 0.00038 2.92548 R32 2.91958 0.00001 -0.00054 0.00024 -0.00030 2.91928 R33 2.91267 0.00005 -0.00003 0.00010 0.00006 2.91273 R34 2.05711 0.00005 -0.00017 0.00011 -0.00006 2.05705 R35 2.05678 0.00002 -0.00013 0.00009 -0.00004 2.05673 R36 2.06660 -0.00001 -0.00002 -0.00001 -0.00003 2.06658 R37 2.06794 0.00001 -0.00000 0.00001 0.00001 2.06795 R38 2.06199 0.00002 -0.00006 0.00004 -0.00002 2.06197 R39 2.06158 0.00001 0.00002 0.00003 0.00005 2.06163 R40 2.05771 0.00002 -0.00003 0.00002 -0.00001 2.05770 R41 2.06339 -0.00002 0.00004 -0.00003 0.00001 2.06340 R42 2.06592 -0.00002 0.00000 -0.00001 -0.00001 2.06592 R43 2.66696 0.00000 -0.00021 0.00011 -0.00009 2.66687 R44 2.65751 0.00012 0.00003 0.00001 0.00004 2.65755 R45 2.69540 0.00005 -0.00001 0.00001 0.00000 2.69540 R46 2.64026 -0.00002 0.00007 -0.00005 0.00002 2.64028 R47 2.85100 -0.00005 0.00007 -0.00008 -0.00000 2.85100 R48 2.05244 0.00000 -0.00003 0.00002 -0.00001 2.05243 R49 2.63340 -0.00001 -0.00009 0.00006 -0.00004 2.63336 R50 2.05161 0.00001 -0.00002 0.00001 -0.00000 2.05161 R51 2.62715 -0.00002 0.00012 -0.00005 0.00007 2.62723 R52 2.05325 0.00001 -0.00003 0.00002 -0.00001 2.05324 R53 2.64623 0.00002 -0.00015 0.00009 -0.00006 2.64617 R54 2.84816 -0.00007 0.00020 -0.00014 0.00006 2.84822 R55 2.06240 0.00002 0.00017 -0.00001 0.00017 2.06257 R56 2.06489 0.00001 -0.00006 0.00003 -0.00004 2.06485 R57 2.06928 0.00005 -0.00015 0.00010 -0.00005 2.06922 R58 2.06840 0.00001 -0.00012 0.00004 -0.00008 2.06832 R59 2.05508 -0.00010 0.00001 -0.00005 -0.00003 2.05505 R60 2.06843 0.00002 -0.00003 0.00005 0.00003 2.06846 R61 2.56474 0.00016 -0.00044 0.00019 -0.00026 2.56448 R62 2.52103 -0.00027 -0.00021 0.00011 -0.00011 2.52093 R63 2.82524 -0.00001 0.00013 0.00002 0.00015 2.82539 R64 2.69626 -0.00008 -0.00009 -0.00000 -0.00010 2.69616 R65 2.05979 0.00005 0.00002 0.00006 0.00007 2.05987 R66 2.05741 0.00001 -0.00001 0.00003 0.00002 2.05743 R67 2.06823 0.00002 -0.00024 0.00000 -0.00023 2.06799 R68 2.65673 -0.00013 0.00080 -0.00052 0.00028 2.65701 R69 2.66752 -0.00007 -0.00032 0.00014 -0.00018 2.66734 R70 2.84482 -0.00000 -0.00008 -0.00004 -0.00012 2.84471 R71 2.64557 0.00000 -0.00041 0.00022 -0.00019 2.64538 R72 2.06558 0.00012 -0.00036 0.00026 -0.00009 2.06548 R73 2.05659 0.00012 0.00018 0.00009 0.00027 2.05686 R74 2.07049 -0.00004 -0.00008 0.00002 -0.00006 2.07043 R75 2.05271 0.00001 -0.00009 0.00005 -0.00004 2.05267 R76 2.62814 0.00007 0.00012 0.00002 0.00015 2.62829 R77 2.05167 0.00001 -0.00004 0.00004 -0.00001 2.05166 R78 2.63265 -0.00003 -0.00016 0.00001 -0.00015 2.63250 R79 2.05249 0.00001 -0.00001 0.00002 0.00001 2.05250 R80 2.64062 0.00010 0.00004 0.00012 0.00016 2.64078 R81 2.85291 -0.00006 0.00014 -0.00008 0.00006 2.85297 R82 2.07159 -0.00001 -0.00002 0.00004 0.00002 2.07161 R83 2.06414 0.00000 0.00003 -0.00001 0.00002 2.06416 R84 2.06642 0.00005 -0.00020 0.00009 -0.00010 2.06632 A1 1.97332 0.00005 0.00039 -0.00008 0.00030 1.97363 A2 1.94653 -0.00003 -0.00036 -0.00009 -0.00045 1.94608 A3 2.07453 -0.00003 0.00126 -0.00032 0.00094 2.07547 A4 2.16494 -0.00008 -0.00065 0.00028 -0.00037 2.16457 A5 1.97667 0.00001 -0.00053 0.00016 -0.00038 1.97629 A6 1.22099 0.00008 -0.00019 0.00011 -0.00008 1.22091 A7 1.98287 0.00002 -0.00073 0.00011 -0.00062 1.98224 A8 2.17049 0.00002 -0.00092 0.00062 -0.00031 2.17019 A9 1.99481 -0.00010 0.00281 -0.00087 0.00193 1.99675 A10 1.93523 0.00004 -0.00049 0.00023 -0.00026 1.93497 A11 2.03945 0.00003 0.00020 -0.00037 -0.00017 2.03928 A12 1.22811 -0.00004 -0.00045 0.00016 -0.00029 1.22782 A13 2.09189 -0.00003 0.00009 -0.00006 0.00004 2.09193 A14 2.03846 0.00055 -0.00021 0.00027 0.00006 2.03852 A15 2.14759 -0.00052 0.00012 -0.00024 -0.00013 2.14746 A16 2.06264 0.00008 -0.00007 0.00006 -0.00002 2.06262 A17 2.13993 -0.00013 -0.00003 -0.00006 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-0.00001 -0.00059 0.00016 -0.00043 -0.01515 D142 -0.01697 0.00001 -0.00040 0.00020 -0.00020 -0.01717 D143 3.10867 -0.00001 -0.00049 0.00015 -0.00035 3.10832 D144 -3.11732 0.00002 0.00024 -0.00002 0.00022 -3.11710 D145 0.02339 0.00000 0.00001 -0.00002 -0.00001 0.02337 D146 0.00831 0.00000 0.00014 -0.00007 0.00008 0.00838 D147 -3.13417 -0.00001 -0.00009 -0.00007 -0.00016 -3.13433 D148 0.01738 0.00001 0.00083 -0.00019 0.00065 0.01803 D149 -3.12724 0.00003 0.00197 -0.00039 0.00158 -3.12567 D150 -3.12509 -0.00000 0.00061 -0.00019 0.00041 -3.12467 D151 0.01348 0.00002 0.00174 -0.00040 0.00134 0.01482 D152 2.17187 0.00002 0.00977 -0.00021 0.00955 2.18142 D153 0.06213 0.00002 0.00918 -0.00003 0.00915 0.07128 D154 -2.03339 0.00003 0.00965 -0.00003 0.00962 -2.02377 D155 -0.96655 -0.00000 0.00858 0.00000 0.00858 -0.95797 D156 -3.07629 -0.00000 0.00799 0.00019 0.00817 -3.06811 D157 1.11138 0.00001 0.00846 0.00019 0.00865 1.12002 D158 0.09007 0.00005 0.00075 -0.00011 0.00064 0.09071 D159 2.47692 0.00013 0.00026 0.00008 0.00033 2.47725 D160 -3.10486 -0.00001 0.00049 0.00087 0.00136 -3.10350 D161 -0.71801 0.00008 -0.00001 0.00106 0.00105 -0.71696 D162 -0.09121 -0.00005 -0.00080 0.00012 -0.00069 -0.09190 D163 -3.11613 -0.00015 0.00144 -0.00086 0.00059 -3.11554 D164 3.10375 0.00001 -0.00052 -0.00088 -0.00140 3.10235 D165 0.07883 -0.00009 0.00172 -0.00185 -0.00013 0.07870 D166 2.36919 -0.00003 -0.01878 -0.00184 -0.02061 2.34857 D167 0.21780 -0.00001 -0.01741 -0.00190 -0.01931 0.19849 D168 -1.86159 -0.00002 -0.01801 -0.00212 -0.02012 -1.88171 D169 -0.83280 -0.00009 -0.01907 -0.00072 -0.01980 -0.85259 D170 -2.98419 -0.00008 -0.01770 -0.00079 -0.01849 -3.00268 D171 1.21961 -0.00008 -0.01830 -0.00100 -0.01931 1.20031 D172 1.44795 -0.00001 0.00171 -0.00151 0.00020 1.44815 D173 -1.64208 -0.00004 0.00165 -0.00166 -0.00001 -1.64209 D174 -1.89646 0.00009 -0.00175 -0.00003 -0.00179 -1.89824 D175 1.29670 0.00006 -0.00182 -0.00018 -0.00199 1.29471 D176 -0.04227 -0.00003 -0.00078 -0.00047 -0.00124 -0.04351 D177 3.13660 -0.00004 -0.00023 -0.00077 -0.00100 3.13560 D178 3.04622 0.00000 -0.00069 -0.00032 -0.00100 3.04522 D179 -0.05810 -0.00000 -0.00014 -0.00062 -0.00076 -0.05886 D180 -3.13794 0.00002 0.00030 0.00050 0.00080 -3.13714 D181 0.03752 0.00002 0.00068 0.00070 0.00138 0.03889 D182 0.05592 -0.00000 0.00027 0.00034 0.00060 0.05652 D183 -3.05181 -0.00000 0.00064 0.00054 0.00118 -3.05063 D184 2.65248 0.00001 -0.00058 0.00039 -0.00019 2.65228 D185 0.53862 -0.00001 0.00009 -0.00016 -0.00007 0.53855 D186 -1.54692 -0.00002 0.00090 -0.00075 0.00014 -1.54677 D187 -0.52701 0.00002 -0.00116 0.00071 -0.00045 -0.52746 D188 -2.64087 -0.00000 -0.00048 0.00016 -0.00033 -2.64120 D189 1.55678 -0.00001 0.00032 -0.00043 -0.00011 1.55667 D190 -3.12503 0.00000 0.00029 0.00004 0.00034 -3.12469 D191 0.02096 0.00000 -0.00011 0.00041 0.00030 0.02126 D192 0.05307 -0.00001 0.00089 -0.00028 0.00060 0.05367 D193 -3.08413 -0.00001 0.00048 0.00009 0.00057 -3.08356 D194 -3.14065 -0.00000 0.00013 -0.00015 -0.00001 -3.14066 D195 0.01732 0.00000 0.00021 0.00008 0.00029 0.01761 D196 0.00539 -0.00000 -0.00028 0.00023 -0.00005 0.00534 D197 -3.11982 0.00001 -0.00020 0.00046 0.00026 -3.11957 D198 3.10911 -0.00000 -0.00017 -0.00030 -0.00047 3.10864 D199 -0.01966 -0.00001 -0.00007 -0.00038 -0.00045 -0.02011 D200 -0.01612 0.00000 -0.00009 -0.00007 -0.00016 -0.01628 D201 3.13829 -0.00000 0.00001 -0.00015 -0.00015 3.13815 D202 -0.01629 0.00001 -0.00018 0.00018 0.00000 -0.01628 D203 3.09208 0.00001 -0.00052 -0.00003 -0.00055 3.09153 D204 3.13799 0.00000 -0.00007 0.00009 0.00002 3.13801 D205 -0.03683 0.00001 -0.00042 -0.00011 -0.00053 -0.03736 D206 -1.26693 0.00001 -0.00987 0.00040 -0.00946 -1.27639 D207 2.92888 -0.00000 -0.00984 0.00053 -0.00931 2.91957 D208 0.83534 -0.00001 -0.00907 0.00023 -0.00884 0.82650 D209 1.90904 0.00000 -0.00949 0.00061 -0.00888 1.90016 D210 -0.17833 -0.00001 -0.00947 0.00073 -0.00873 -0.18706 D211 -2.27187 -0.00001 -0.00870 0.00044 -0.00826 -2.28013 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.039548 0.001800 NO RMS Displacement 0.005015 0.001200 NO Predicted change in Energy=-4.370830D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:24:54 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.14D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.234072 -0.065599 -1.078498 2 13 0 2.517608 -0.034695 0.928599 3 6 0 -1.198958 2.427385 0.185321 4 6 0 -2.321273 3.217046 0.391602 5 1 0 -3.263982 2.723476 0.591861 6 6 0 -2.287166 4.618271 0.303766 7 1 0 -3.188715 5.191818 0.492497 8 6 0 -1.118613 5.235724 -0.060249 9 1 0 -1.064590 6.315400 -0.158647 10 6 0 0.041474 4.474204 -0.352690 11 6 0 1.201094 5.157974 -0.797527 12 1 0 1.158920 6.239151 -0.885900 13 6 0 2.343446 4.469360 -1.112934 14 1 0 3.234642 4.987251 -1.451729 15 6 0 2.364125 3.072953 -0.961753 16 1 0 3.286841 2.536153 -1.150079 17 6 0 1.259317 2.350766 -0.529057 18 6 0 0.036261 3.033773 -0.219094 19 6 0 -2.166300 0.444789 1.225457 20 6 0 -2.106312 0.784193 2.726997 21 6 0 -1.994829 -0.519306 3.554689 22 1 0 -1.155180 -1.131569 3.230567 23 1 0 -2.906481 -1.112334 3.512578 24 1 0 -1.820251 -0.240829 4.597714 25 6 0 -3.388112 1.510954 3.190960 26 1 0 -3.302815 1.698690 4.265669 27 1 0 -4.275563 0.896275 3.032227 28 1 0 -3.521442 2.473383 2.694808 29 6 0 -0.872868 1.649290 3.052545 30 1 0 -0.942044 2.655725 2.642695 31 1 0 0.043476 1.184525 2.683003 32 1 0 -0.786270 1.733719 4.139071 33 6 0 -3.837274 -1.439605 1.212152 34 6 0 -5.201659 -1.083122 1.266815 35 6 0 -6.109830 -2.010448 1.783913 36 1 0 -7.159941 -1.739794 1.844100 37 6 0 -5.689438 -3.272679 2.198555 38 1 0 -6.407997 -3.982123 2.597344 39 6 0 -4.349919 -3.625972 2.081426 40 1 0 -4.019946 -4.616663 2.381743 41 6 0 -3.402507 -2.725941 1.578266 42 6 0 -5.699649 0.231724 0.719723 43 1 0 -5.091128 1.081322 1.034657 44 1 0 -6.728638 0.415053 1.038322 45 1 0 -5.684133 0.228199 -0.375146 46 6 0 -1.966327 -3.165490 1.452247 47 1 0 -1.585548 -3.534144 2.409873 48 1 0 -1.308170 -2.365863 1.120512 49 1 0 -1.879404 -3.980724 0.727027 50 6 0 2.086796 0.253916 -1.345144 51 53 0 -3.634108 1.323464 -2.635466 52 53 0 -1.132170 -2.010735 -2.217378 53 53 0 1.596692 -1.762255 2.490335 54 53 0 4.248636 1.451760 1.981950 55 7 0 -1.382515 1.020216 0.262840 56 7 0 -2.925997 -0.497174 0.650142 57 7 0 1.457686 0.947757 -0.363089 58 7 0 2.889899 -0.680004 -0.832871 59 6 0 1.854836 0.460864 -2.807604 60 1 0 2.793286 0.503368 -3.360490 61 1 0 1.274238 1.364571 -2.985341 62 1 0 1.294148 -0.403613 -3.176218 63 6 0 3.713261 -1.555756 -1.601468 64 6 0 3.389924 -2.920564 -1.699783 65 6 0 2.216372 -3.513532 -0.966808 66 6 0 4.220406 -3.743239 -2.469948 67 1 0 3.969577 -4.795850 -2.564720 68 6 0 5.350700 -3.236621 -3.102544 69 1 0 5.982271 -3.890163 -3.696454 70 6 0 5.681214 -1.891369 -2.955339 71 1 0 6.579516 -1.497860 -3.422131 72 6 0 4.879999 -1.032024 -2.198755 73 6 0 5.296157 0.405856 -2.002304 74 1 0 4.664751 1.109980 -2.556647 75 1 0 6.321276 0.554231 -2.349068 76 1 0 5.250953 0.694400 -0.948584 77 1 0 1.823248 -4.382247 -1.501084 78 1 0 1.405321 -2.799209 -0.837768 79 1 0 2.514534 -3.844101 0.034301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544014 0.0340655 0.0328147 Leave Link 202 at Sun Oct 29 08:24:54 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5528.0284822095 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2598695830 Hartrees. Nuclear repulsion after empirical dispersion term = 5527.7686126265 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:24:55 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29166 LenP2D= 85337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.13D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 777 777 781 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:24:58 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:24:58 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001045 -0.000194 0.000030 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97840173799 Leave Link 401 at Sun Oct 29 08:25:06 2023, MaxMem= 1073741824 cpu: 66.5 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28285649842 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28285649842 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=6.31D-03 OVMax= 2.09D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28293749929 Delta-E= -0.000081000875 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28293749929 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.106D+01 Coeff: -0.589D-01 0.106D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=2.95D-04 DE=-8.10D-05 OVMax= 5.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28290850856 Delta-E= 0.000028990733 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28290850856 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 2.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=2.95D-04 DE= 2.90D-05 OVMax= 1.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -2029.28292485293 Delta-E= -0.000016344371 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28292485293 IErMin= 2 ErrMin= 9.40D-05 ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D+00 0.669D+00 Coeff: 0.331D+00 0.669D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.21D-03 DE=-1.63D-05 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.00D+00 E= -2029.28291357524 Delta-E= 0.000011277694 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28292485293 IErMin= 2 ErrMin= 9.40D-05 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 1.16D-05 IDIUse=3 WtCom= 4.57D-01 WtEn= 5.43D-01 Coeff-Com: -0.210D-02 0.587D+00 0.415D+00 Coeff-En: 0.000D+00 0.621D+00 0.379D+00 Coeff: -0.959D-03 0.605D+00 0.396D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=6.13D-04 DE= 1.13D-05 OVMax= 1.15D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.01D+00 4.51D-01 E= -2029.28293560530 Delta-E= -0.000022030061 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28293560530 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.399D+00 0.258D+00 0.347D+00 Coeff: -0.422D-02 0.399D+00 0.258D+00 0.347D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=7.73D-05 DE=-2.20D-05 OVMax= 1.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.01D+00 4.16D-01 4.27D-01 E= -2029.28293591023 Delta-E= -0.000000304931 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28293591023 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.225D+00 0.145D+00 0.208D+00 0.425D+00 Coeff: -0.248D-02 0.225D+00 0.145D+00 0.208D+00 0.425D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.95D-08 MaxDP=8.60D-06 DE=-3.05D-07 OVMax= 1.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.72D-08 CP: 1.00D+00 1.01D+00 4.16D-01 4.42D-01 8.34D-01 E= -2029.28293591309 Delta-E= -0.000000002865 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28293591309 IErMin= 6 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-03 0.676D-01 0.433D-01 0.658D-01 0.255D+00 0.569D+00 Coeff: -0.777D-03 0.676D-01 0.433D-01 0.658D-01 0.255D+00 0.569D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.44D-06 DE=-2.86D-09 OVMax= 5.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.01D+00 4.16D-01 4.42D-01 8.61D-01 CP: 8.32D-01 E= -2029.28293591327 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28293591327 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-04 0.228D-02 0.133D-02 0.390D-02 0.820D-01 0.342D+00 Coeff-Com: 0.568D+00 Coeff: -0.417D-04 0.228D-02 0.133D-02 0.390D-02 0.820D-01 0.342D+00 Coeff: 0.568D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=9.30D-07 DE=-1.81D-10 OVMax= 1.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.01D+00 4.16D-01 4.42D-01 8.73D-01 CP: 8.54D-01 6.80D-01 E= -2029.28293591336 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 4.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28293591336 IErMin= 8 ErrMin= 4.87D-08 ErrMax= 4.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04-0.387D-02-0.255D-02-0.276D-02 0.305D-01 0.166D+00 Coeff-Com: 0.350D+00 0.462D+00 Coeff: 0.348D-04-0.387D-02-0.255D-02-0.276D-02 0.305D-01 0.166D+00 Coeff: 0.350D+00 0.462D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=2.26D-07 DE=-8.46D-11 OVMax= 5.63D-07 SCF Done: E(RB3LYP) = -2029.28293591 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0225 KE= 1.984608000788D+03 PE=-1.577145536388D+04 EE= 6.229795814549D+03 Leave Link 502 at Sun Oct 29 08:28:42 2023, MaxMem= 1073741824 cpu: 1726.9 elap: 216.3 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29166 LenP2D= 85337. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:28:45 2023, MaxMem= 1073741824 cpu: 16.8 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:28:45 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:30:16 2023, MaxMem= 1073741824 cpu: 724.6 elap: 90.7 (Enter /opt/g16/l716.exe) Dipole =-4.66226454D-01 7.34999184D-01 5.08833650D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000292347 0.000191597 -0.000188514 2 13 0.000219863 0.000258624 0.000008765 3 6 0.000078151 0.000006176 0.000029918 4 6 0.000023396 -0.000040814 -0.000001792 5 1 -0.000002833 0.000019084 0.000041962 6 6 -0.000075164 0.000047280 0.000014906 7 1 -0.000000667 0.000009381 -0.000007406 8 6 0.000024397 -0.000031965 -0.000002841 9 1 -0.000000065 0.000014081 0.000002026 10 6 0.000004294 -0.000046967 0.000001327 11 6 -0.000019336 0.000001714 0.000007313 12 1 -0.000004288 0.000013317 -0.000003466 13 6 0.000065689 0.000017477 -0.000006854 14 1 -0.000006652 -0.000001571 0.000007346 15 6 0.000020923 -0.000035542 0.000028552 16 1 -0.000015833 0.000038879 0.000023972 17 6 -0.000176957 -0.000039286 -0.000024928 18 6 -0.000007169 0.000089271 0.000002276 19 6 0.000118321 -0.000187694 -0.000073093 20 6 0.000010586 -0.000148040 -0.000086163 21 6 0.000086937 0.000130649 0.000056634 22 1 -0.000036694 -0.000050843 -0.000014057 23 1 0.000020269 -0.000018804 0.000008266 24 1 0.000000228 -0.000004475 0.000004670 25 6 -0.000021584 0.000066726 -0.000011195 26 1 0.000008043 0.000023552 -0.000009015 27 1 0.000020194 -0.000028041 0.000009966 28 1 0.000027133 0.000001451 -0.000008050 29 6 -0.000017571 -0.000005076 -0.000035989 30 1 0.000010903 0.000021550 0.000015315 31 1 0.000005100 0.000059286 0.000008103 32 1 -0.000031457 -0.000009682 0.000017699 33 6 -0.000111344 -0.000008037 -0.000041705 34 6 0.000086302 0.000062692 -0.000003518 35 6 -0.000008123 0.000029825 0.000003044 36 1 0.000005521 -0.000000957 -0.000010369 37 6 -0.000052655 -0.000005684 -0.000015041 38 1 0.000002984 -0.000008013 -0.000000926 39 6 0.000043833 -0.000012130 -0.000022306 40 1 0.000006165 -0.000011630 -0.000001830 41 6 -0.000076769 -0.000004450 -0.000014518 42 6 -0.000030471 -0.000049116 -0.000061652 43 1 0.000004826 0.000012251 -0.000021561 44 1 0.000007028 0.000009662 0.000003956 45 1 -0.000030379 -0.000015653 0.000043982 46 6 0.000084894 0.000010651 0.000025350 47 1 -0.000005181 -0.000013389 -0.000010562 48 1 0.000060921 -0.000055839 -0.000015204 49 1 -0.000039970 -0.000006970 0.000012497 50 6 -0.000189803 -0.000232549 0.000241118 51 53 0.000037834 0.000000419 0.000001220 52 53 -0.000153766 -0.000046691 0.000064918 53 53 -0.000054940 -0.000114344 0.000022859 54 53 -0.000036949 0.000007724 0.000014808 55 7 0.000018602 -0.000015162 0.000227655 56 7 0.000123733 0.000008357 -0.000030879 57 7 0.000136546 0.000060973 -0.000182237 58 7 -0.000200452 0.000104140 -0.000267662 59 6 0.000041873 -0.000004113 -0.000035093 60 1 -0.000052301 0.000073961 0.000003377 61 1 0.000036125 -0.000014989 0.000019829 62 1 -0.000042252 -0.000055717 0.000010328 63 6 0.000189682 -0.000201056 0.000258691 64 6 0.000051021 0.000299454 -0.000131648 65 6 0.000067010 0.000043582 -0.000045635 66 6 0.000079987 -0.000018331 -0.000001700 67 1 -0.000015882 -0.000031428 -0.000001772 68 6 -0.000010998 0.000034245 0.000032934 69 1 0.000000573 -0.000016501 0.000004562 70 6 -0.000060116 -0.000070359 0.000029452 71 1 -0.000006437 0.000015186 -0.000007451 72 6 0.000065661 0.000091149 -0.000045844 73 6 -0.000027050 -0.000073217 0.000043368 74 1 0.000024048 -0.000011660 -0.000003213 75 1 -0.000000737 0.000003863 0.000008618 76 1 0.000022809 0.000026061 -0.000039866 77 1 0.000037442 -0.000150915 0.000051187 78 1 0.000010328 0.000020975 0.000040617 79 1 -0.000074981 -0.000027566 0.000032170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299454 RMS 0.000075615 Leave Link 716 at Sun Oct 29 08:30:16 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539935 RMS 0.000087510 Search for a local minimum. Step number 44 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87510D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 DE= -5.89D-06 DEPred=-4.37D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 2.8541D+00 1.8821D-01 Trust test= 1.35D+00 RLast= 6.27D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 ITU= -1 1 -1 0 Eigenvalues --- 0.00034 0.00075 0.00196 0.00273 0.00313 Eigenvalues --- 0.00323 0.00406 0.00833 0.00935 0.00973 Eigenvalues --- 0.01098 0.01461 0.01474 0.01504 0.01532 Eigenvalues --- 0.01547 0.01579 0.01588 0.01649 0.01661 Eigenvalues --- 0.01734 0.01771 0.01827 0.01842 0.01901 Eigenvalues --- 0.01920 0.01974 0.01982 0.02009 0.02023 Eigenvalues --- 0.02048 0.02085 0.02096 0.02104 0.02106 Eigenvalues --- 0.02115 0.02125 0.02136 0.02143 0.02153 Eigenvalues --- 0.02158 0.02172 0.02237 0.02280 0.02305 Eigenvalues --- 0.02350 0.02400 0.02957 0.03133 0.04102 Eigenvalues --- 0.04248 0.04328 0.05045 0.05207 0.05246 Eigenvalues --- 0.05285 0.05641 0.05761 0.05791 0.05812 Eigenvalues --- 0.05884 0.06126 0.06286 0.06740 0.07076 Eigenvalues --- 0.07117 0.07142 0.07263 0.07299 0.07345 Eigenvalues --- 0.07363 0.07400 0.07469 0.07843 0.08277 Eigenvalues --- 0.08656 0.08795 0.08915 0.09113 0.10084 Eigenvalues --- 0.11623 0.13194 0.13333 0.14087 0.14609 Eigenvalues --- 0.14718 0.15447 0.15790 0.15914 0.15944 Eigenvalues --- 0.15958 0.15965 0.15987 0.15988 0.15989 Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16015 0.16019 0.16026 0.16039 0.16054 Eigenvalues --- 0.16089 0.16094 0.16117 0.16172 0.16204 Eigenvalues --- 0.16247 0.16325 0.16818 0.18381 0.19485 Eigenvalues --- 0.19631 0.19933 0.20686 0.22047 0.22071 Eigenvalues --- 0.22115 0.22131 0.22861 0.23412 0.23455 Eigenvalues --- 0.23467 0.23649 0.23934 0.24592 0.24635 Eigenvalues --- 0.24864 0.25006 0.25063 0.25140 0.25351 Eigenvalues --- 0.25595 0.25690 0.26649 0.28021 0.28192 Eigenvalues --- 0.28915 0.29322 0.29489 0.31723 0.32093 Eigenvalues --- 0.32516 0.32865 0.32937 0.32985 0.33119 Eigenvalues --- 0.33189 0.33324 0.33386 0.33436 0.33466 Eigenvalues --- 0.33581 0.33731 0.33836 0.33845 0.33930 Eigenvalues --- 0.33945 0.33961 0.33986 0.34008 0.34026 Eigenvalues --- 0.34059 0.34061 0.34069 0.34162 0.34181 Eigenvalues --- 0.34364 0.34628 0.34657 0.34816 0.34819 Eigenvalues --- 0.34823 0.34837 0.34936 0.34945 0.34975 Eigenvalues --- 0.34986 0.35042 0.35076 0.35261 0.35500 Eigenvalues --- 0.35668 0.37261 0.37329 0.38003 0.39269 Eigenvalues --- 0.39732 0.40037 0.40323 0.40682 0.40838 Eigenvalues --- 0.40951 0.41373 0.41407 0.41692 0.42351 Eigenvalues --- 0.42503 0.42557 0.42869 0.43817 0.45071 Eigenvalues --- 0.45199 0.45249 0.45426 0.45823 0.46240 Eigenvalues --- 0.46371 0.46487 0.46675 0.49962 0.50030 Eigenvalues --- 0.51561 0.55043 0.56472 0.72091 0.81739 Eigenvalues --- 2.49016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.76149772D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.89D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1116867264D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.24D-07 Info= 0 Equed=N FErr= 7.64D-10 BErr= 4.77D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.34D-07 Info= 0 Equed=N FErr= 3.27D-10 BErr= 4.49D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.52D-07 Info= 0 Equed=N FErr= 2.65D-10 BErr= 5.15D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.40D-07 Info= 0 Equed=N FErr= 5.72D-11 BErr= 3.76D-17 Old DIIS coefficients: 3.73159 -2.47308 0.03057 0.34603 -1.11319 Old DIIS coefficients: 0.36599 0.11210 0.00000 0.00000 0.00000 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.79913 0.02375 0.26887 -0.86498 RFO-DIIS coefs: 0.28439 0.08711 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01784888 RMS(Int)= 0.00035071 Iteration 2 RMS(Cart)= 0.00036485 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000230 ITry= 1 IFail=0 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74835 0.00002 -0.00043 0.00006 -0.00036 4.74799 R2 4.74121 0.00014 -0.00030 0.00010 -0.00020 4.74101 R3 3.63660 -0.00030 0.00213 -0.00072 0.00141 3.63801 R4 3.61191 0.00015 -0.00126 0.00038 -0.00088 3.61103 R5 4.73246 0.00005 -0.00057 0.00035 -0.00022 4.73224 R6 4.74903 0.00002 0.00040 -0.00002 0.00038 4.74941 R7 3.66290 -0.00006 0.00393 0.00004 0.00396 3.66687 R8 3.61417 0.00004 -0.00011 -0.00018 -0.00029 3.61388 R9 2.62237 -0.00001 0.00008 -0.00005 0.00004 2.62241 R10 2.71031 -0.00009 -0.00058 0.00012 -0.00046 2.70985 R11 2.68569 0.00007 -0.00027 -0.00001 -0.00029 2.68540 R12 2.04616 -0.00001 -0.00001 -0.00002 -0.00003 2.04613 R13 2.65391 0.00012 -0.00019 0.00006 -0.00013 2.65378 R14 2.05048 0.00000 -0.00003 0.00001 -0.00002 2.05046 R15 2.59056 0.00004 0.00029 -0.00004 0.00025 2.59081 R16 2.05129 0.00001 -0.00003 0.00002 -0.00000 2.05129 R17 2.67997 -0.00001 -0.00025 -0.00004 -0.00030 2.67968 R18 2.67924 0.00002 0.00007 -0.00001 0.00006 2.67930 R19 2.73372 -0.00018 0.00006 -0.00009 -0.00002 2.73370 R20 2.05149 0.00001 0.00001 0.00002 0.00002 2.05151 R21 2.59012 0.00005 -0.00002 -0.00004 -0.00006 2.59006 R22 2.05035 0.00001 -0.00003 0.00001 -0.00002 2.05033 R23 2.65454 0.00008 0.00016 0.00003 0.00020 2.65473 R24 2.04844 -0.00000 -0.00010 0.00002 -0.00007 2.04837 R25 2.62487 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0.00136 0.00169 -3.08781 D67 3.09883 0.00003 0.00208 0.00019 0.00227 3.10109 D68 0.00813 -0.00005 0.00066 0.00101 0.00167 0.00980 D69 3.09523 -0.00009 -0.00161 -0.00109 -0.00271 3.09253 D70 -0.02371 0.00002 -0.00125 -0.00080 -0.00205 -0.02577 D71 -0.10169 0.00003 -0.00005 -0.00200 -0.00204 -0.10373 D72 3.06255 0.00014 0.00031 -0.00170 -0.00139 3.06116 D73 1.19749 -0.00005 -0.00412 -0.00112 -0.00524 1.19225 D74 -0.81632 -0.00014 -0.00165 -0.00098 -0.00263 -0.81895 D75 -1.89075 -0.00015 -0.00563 -0.00025 -0.00588 -1.89663 D76 2.37862 -0.00025 -0.00316 -0.00012 -0.00328 2.37535 D77 -2.26758 -0.00006 0.00152 0.00055 0.00206 -2.26552 D78 1.94700 -0.00003 0.00116 0.00066 0.00182 1.94882 D79 -0.19249 0.00000 0.00068 0.00098 0.00166 -0.19083 D80 0.80678 -0.00002 0.00394 0.00044 0.00439 0.81116 D81 -1.26183 0.00001 0.00359 0.00055 0.00414 -1.25769 D82 2.88187 0.00005 0.00311 0.00087 0.00398 2.88585 D83 3.13677 0.00000 0.00157 -0.00038 0.00119 3.13795 D84 -0.82718 0.00012 0.00165 -0.00014 0.00151 -0.82566 D85 0.05215 -0.00003 -0.00052 -0.00030 -0.00082 0.05133 D86 2.37139 0.00009 -0.00044 -0.00005 -0.00049 2.37090 D87 -3.13588 -0.00000 -0.00161 0.00041 -0.00121 -3.13709 D88 -0.02509 0.00000 -0.00721 -0.00160 -0.00879 -0.03388 D89 -0.05252 0.00004 0.00047 0.00031 0.00079 -0.05173 D90 3.05828 0.00004 -0.00512 -0.00169 -0.00679 3.05148 D91 0.94895 0.00001 0.00040 0.00064 0.00104 0.94999 D92 -1.19692 0.00000 0.00024 0.00059 0.00084 -1.19609 D93 3.01172 0.00001 0.00030 0.00062 0.00092 3.01264 D94 3.06203 0.00001 0.00061 0.00059 0.00120 3.06323 D95 0.91616 0.00000 0.00046 0.00054 0.00099 0.91715 D96 -1.15839 0.00001 0.00052 0.00056 0.00108 -1.15731 D97 -1.16401 -0.00001 0.00034 0.00060 0.00095 -1.16307 D98 2.97330 -0.00001 0.00018 0.00056 0.00074 2.97404 D99 0.89876 -0.00000 0.00025 0.00058 0.00082 0.89958 D100 3.11201 0.00001 0.00031 0.00229 0.00260 3.11461 D101 1.05052 0.00001 0.00019 0.00238 0.00258 1.05309 D102 -1.09851 0.00001 0.00025 0.00235 0.00259 -1.09592 D103 1.01633 0.00003 -0.00010 0.00216 0.00206 1.01839 D104 -1.04516 0.00003 -0.00021 0.00225 0.00204 -1.04312 D105 3.08899 0.00003 -0.00016 0.00221 0.00205 3.09105 D106 -1.01694 -0.00002 0.00094 0.00187 0.00281 -1.01412 D107 -3.07842 -0.00002 0.00083 0.00196 0.00279 -3.07563 D108 1.05573 -0.00002 0.00088 0.00192 0.00281 1.05854 D109 1.20703 -0.00000 0.00132 0.00215 0.00347 1.21050 D110 -0.92818 0.00002 0.00127 0.00240 0.00367 -0.92451 D111 -2.99007 -0.00000 0.00107 0.00221 0.00328 -2.98679 D112 -2.97816 0.00002 0.00125 0.00251 0.00376 -2.97440 D113 1.16982 0.00004 0.00119 0.00276 0.00396 1.17377 D114 -0.89207 0.00002 0.00100 0.00257 0.00357 -0.88851 D115 -0.94935 0.00000 0.00096 0.00247 0.00342 -0.94593 D116 -3.08456 0.00002 0.00090 0.00272 0.00362 -3.08094 D117 1.13674 0.00000 0.00070 0.00253 0.00323 1.13997 D118 0.07672 0.00000 0.00098 0.00021 0.00119 0.07791 D119 -3.00919 -0.00000 -0.00054 0.00012 -0.00042 -3.00960 D120 3.11385 0.00002 0.00161 0.00064 0.00224 3.11610 D121 0.02795 0.00002 0.00009 0.00055 0.00063 0.02858 D122 -0.06880 -0.00000 -0.00208 -0.00042 -0.00250 -0.07130 D123 3.07497 -0.00001 -0.00455 -0.00086 -0.00541 3.06957 D124 -3.10298 0.00001 -0.00270 -0.00082 -0.00352 -3.10650 D125 0.04079 -0.00001 -0.00516 -0.00126 -0.00643 0.03436 D126 -1.54504 -0.00006 -0.00109 -0.00166 -0.00275 -1.54779 D127 1.64211 -0.00006 0.00715 0.00133 0.00848 1.65058 D128 1.49286 -0.00006 -0.00049 -0.00125 -0.00174 1.49112 D129 -1.60318 -0.00006 0.00776 0.00174 0.00949 -1.59369 D130 3.12562 -0.00000 0.00036 0.00004 0.00039 3.12601 D131 -0.03389 0.00000 0.00062 0.00012 0.00074 -0.03315 D132 -0.07062 -0.00000 0.00179 0.00010 0.00189 -0.06873 D133 3.05306 0.00000 0.00205 0.00018 0.00224 3.05529 D134 -0.81779 -0.00001 -0.02261 -0.00883 -0.03145 -0.84924 D135 -2.93390 -0.00001 -0.02180 -0.00856 -0.03037 -2.96427 D136 1.26465 -0.00001 -0.02252 -0.00874 -0.03125 1.23340 D137 2.38031 -0.00001 -0.02413 -0.00891 -0.03304 2.34727 D138 0.26420 -0.00001 -0.02332 -0.00864 -0.03196 0.23224 D139 -1.82043 -0.00002 -0.02404 -0.00882 -0.03285 -1.85328 D140 -3.14065 0.00000 -0.00082 -0.00008 -0.00091 -3.14156 D141 -0.01515 -0.00001 -0.00106 -0.00022 -0.00128 -0.01643 D142 -0.01717 0.00001 -0.00056 -0.00000 -0.00056 -0.01773 D143 3.10832 0.00000 -0.00079 -0.00014 -0.00093 3.10740 D144 -3.11710 0.00001 0.00044 0.00011 0.00055 -3.11655 D145 0.02337 0.00000 -0.00011 -0.00000 -0.00011 0.02326 D146 0.00838 0.00000 0.00021 -0.00003 0.00018 0.00857 D147 -3.13433 -0.00001 -0.00034 -0.00014 -0.00048 -3.13481 D148 0.01803 0.00000 0.00164 0.00032 0.00196 0.01998 D149 -3.12567 0.00002 0.00402 0.00074 0.00476 -3.12091 D150 -3.12467 -0.00000 0.00110 0.00021 0.00131 -3.12337 D151 0.01482 0.00001 0.00348 0.00063 0.00411 0.01893 D152 2.18142 0.00001 0.02458 0.00796 0.03254 2.21396 D153 0.07128 0.00001 0.02347 0.00781 0.03129 0.10257 D154 -2.02377 0.00002 0.02470 0.00814 0.03283 -1.99094 D155 -0.95797 -0.00001 0.02209 0.00752 0.02960 -0.92837 D156 -3.06811 0.00000 0.02098 0.00737 0.02835 -3.03976 D157 1.12002 0.00001 0.02221 0.00769 0.02990 1.14992 D158 0.09071 0.00006 0.00167 0.00062 0.00229 0.09301 D159 2.47725 0.00015 0.00095 0.00086 0.00182 2.47907 D160 -3.10350 -0.00001 0.00309 0.00182 0.00492 -3.09858 D161 -0.71696 0.00008 0.00237 0.00207 0.00444 -0.71252 D162 -0.09190 -0.00006 -0.00179 -0.00063 -0.00243 -0.09433 D163 -3.11554 -0.00018 0.00187 -0.00089 0.00099 -3.11455 D164 3.10235 0.00001 -0.00320 -0.00186 -0.00506 3.09729 D165 0.07870 -0.00012 0.00046 -0.00211 -0.00164 0.07706 D166 2.34857 -0.00002 -0.04991 -0.02159 -0.07150 2.27707 D167 0.19849 -0.00001 -0.04664 -0.02036 -0.06700 0.13148 D168 -1.88171 -0.00003 -0.04858 -0.02145 -0.07003 -1.95174 D169 -0.85259 -0.00010 -0.04829 -0.02022 -0.06851 -0.92110 D170 -3.00268 -0.00008 -0.04502 -0.01899 -0.06401 -3.06669 D171 1.20031 -0.00010 -0.04695 -0.02008 -0.06703 1.13327 D172 1.44815 -0.00000 0.00103 0.00008 0.00110 1.44925 D173 -1.64209 -0.00003 0.00069 -0.00004 0.00066 -1.64143 D174 -1.89824 0.00011 -0.00467 0.00029 -0.00437 -1.90262 D175 1.29471 0.00008 -0.00500 0.00018 -0.00482 1.28989 D176 -0.04351 -0.00001 -0.00283 -0.00080 -0.00363 -0.04714 D177 3.13560 -0.00002 -0.00198 -0.00105 -0.00303 3.13257 D178 3.04522 0.00001 -0.00243 -0.00067 -0.00310 3.04212 D179 -0.05886 0.00000 -0.00158 -0.00093 -0.00251 -0.06136 D180 -3.13714 0.00001 0.00162 0.00085 0.00247 -3.13467 D181 0.03889 0.00001 0.00305 0.00122 0.00427 0.04317 D182 0.05652 -0.00001 0.00133 0.00073 0.00206 0.05858 D183 -3.05063 -0.00001 0.00276 0.00110 0.00386 -3.04677 D184 2.65228 0.00003 0.00047 0.00143 0.00190 2.65418 D185 0.53855 -0.00000 0.00100 0.00119 0.00219 0.54074 D186 -1.54677 -0.00003 0.00186 0.00080 0.00266 -1.54411 D187 -0.52746 0.00004 -0.00043 0.00170 0.00127 -0.52619 D188 -2.64120 0.00001 0.00010 0.00146 0.00157 -2.63963 D189 1.55667 -0.00002 0.00097 0.00107 0.00204 1.55871 D190 -3.12469 -0.00000 0.00085 0.00005 0.00091 -3.12379 D191 0.02126 -0.00000 0.00055 0.00034 0.00090 0.02215 D192 0.05367 -0.00002 0.00177 -0.00022 0.00155 0.05523 D193 -3.08356 -0.00002 0.00147 0.00007 0.00155 -3.08202 D194 -3.14066 -0.00000 0.00008 -0.00016 -0.00008 -3.14074 D195 0.01761 0.00000 0.00068 0.00043 0.00111 0.01872 D196 0.00534 0.00000 -0.00023 0.00014 -0.00009 0.00525 D197 -3.11957 0.00000 0.00037 0.00073 0.00110 -3.11847 D198 3.10864 -0.00000 -0.00101 -0.00069 -0.00170 3.10695 D199 -0.02011 -0.00001 -0.00093 -0.00064 -0.00157 -0.02168 D200 -0.01628 0.00000 -0.00041 -0.00010 -0.00051 -0.01679 D201 3.13815 -0.00000 -0.00033 -0.00005 -0.00038 3.13776 D202 -0.01628 0.00001 -0.00007 0.00007 -0.00001 -0.01629 D203 3.09153 0.00001 -0.00144 -0.00029 -0.00172 3.08981 D204 3.13801 0.00001 0.00001 0.00012 0.00012 3.13813 D205 -0.03736 0.00001 -0.00136 -0.00024 -0.00159 -0.03896 D206 -1.27639 0.00001 -0.02323 -0.00638 -0.02962 -1.30600 D207 2.91957 0.00001 -0.02295 -0.00602 -0.02897 2.89060 D208 0.82650 -0.00001 -0.02162 -0.00613 -0.02775 0.79875 D209 1.90016 0.00001 -0.02179 -0.00601 -0.02780 1.87236 D210 -0.18706 0.00001 -0.02151 -0.00565 -0.02716 -0.21422 D211 -2.28013 -0.00001 -0.02018 -0.00576 -0.02593 -2.30607 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.132596 0.001800 NO RMS Displacement 0.017859 0.001200 NO Predicted change in Energy=-1.354761D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:30:16 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.03D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.237308 -0.054542 -1.077550 2 13 0 2.521396 -0.043428 0.928464 3 6 0 -1.201672 2.427141 0.208048 4 6 0 -2.323038 3.216247 0.421612 5 1 0 -3.265661 2.722018 0.620569 6 6 0 -2.287690 4.617897 0.342625 7 1 0 -3.188355 5.191141 0.536376 8 6 0 -1.119327 5.236757 -0.020114 9 1 0 -1.064964 6.316962 -0.112305 10 6 0 0.039428 4.476215 -0.319537 11 6 0 1.198923 5.160989 -0.763254 12 1 0 1.158013 6.242742 -0.845069 13 6 0 2.339298 4.472764 -1.086424 14 1 0 3.230071 4.991650 -1.424773 15 6 0 2.358865 3.075359 -0.943575 16 1 0 3.280085 2.538542 -1.138831 17 6 0 1.254840 2.352500 -0.510648 18 6 0 0.033170 3.035043 -0.194383 19 6 0 -2.169022 0.434917 1.231261 20 6 0 -2.109616 0.761811 2.735470 21 6 0 -1.993137 -0.548261 3.552999 22 1 0 -1.150876 -1.154397 3.224429 23 1 0 -2.902409 -1.144411 3.505716 24 1 0 -1.820108 -0.277126 4.598177 25 6 0 -3.393369 1.480217 3.205709 26 1 0 -3.307630 1.661789 4.281449 27 1 0 -4.278727 0.863173 3.044560 28 1 0 -3.531276 2.445191 2.715686 29 6 0 -0.878775 1.628067 3.068217 30 1 0 -0.952749 2.638789 2.669916 31 1 0 0.038650 1.171326 2.691412 32 1 0 -0.790561 1.700536 4.155449 33 6 0 -3.834283 -1.454431 1.201322 34 6 0 -5.200663 -1.106531 1.258505 35 6 0 -6.103154 -2.042044 1.770815 36 1 0 -7.154875 -1.778164 1.832557 37 6 0 -5.674722 -3.303615 2.179076 38 1 0 -6.388596 -4.019350 2.575014 39 6 0 -4.333176 -3.648428 2.058860 40 1 0 -3.997229 -4.638724 2.353754 41 6 0 -3.391731 -2.740557 1.558792 42 6 0 -5.704699 0.209616 0.720224 43 1 0 -5.118625 1.062942 1.067032 44 1 0 -6.744610 0.371266 1.013898 45 1 0 -5.659301 0.226521 -0.373591 46 6 0 -1.954096 -3.172715 1.423246 47 1 0 -1.576548 -3.574920 2.368407 48 1 0 -1.296241 -2.360847 1.122187 49 1 0 -1.863094 -3.960932 0.669170 50 6 0 2.074385 0.259603 -1.340834 51 53 0 -3.629941 1.351991 -2.625136 52 53 0 -1.133674 -1.990271 -2.230459 53 53 0 1.606887 -1.768043 2.497018 54 53 0 4.263203 1.436569 1.973592 55 7 0 -1.386132 1.019672 0.274400 56 7 0 -2.929094 -0.501876 0.646619 57 7 0 1.451978 0.948252 -0.351440 58 7 0 2.878234 -0.679416 -0.839416 59 6 0 1.837566 0.478824 -2.800986 60 1 0 2.774100 0.593582 -3.347107 61 1 0 1.203361 1.348521 -2.964777 62 1 0 1.335901 -0.411553 -3.191136 63 6 0 3.696550 -1.551095 -1.617738 64 6 0 3.371355 -2.915717 -1.718559 65 6 0 2.205202 -3.509046 -0.974479 66 6 0 4.192829 -3.735784 -2.500528 67 1 0 3.939600 -4.787549 -2.597597 68 6 0 5.317601 -3.227396 -3.141987 69 1 0 5.942719 -3.878619 -3.745183 70 6 0 5.651647 -1.883763 -2.990549 71 1 0 6.546665 -1.489633 -3.463121 72 6 0 4.858768 -1.026530 -2.222398 73 6 0 5.282297 0.408671 -2.021478 74 1 0 4.667225 1.117239 -2.588448 75 1 0 6.314559 0.547894 -2.350468 76 1 0 5.221874 0.699640 -0.969376 77 1 0 1.805467 -4.376323 -1.505915 78 1 0 1.395735 -2.794172 -0.835670 79 1 0 2.513917 -3.840919 0.022877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0543462 0.0340743 0.0328341 Leave Link 202 at Sun Oct 29 08:30:16 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5529.0105866370 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2598890301 Hartrees. Nuclear repulsion after empirical dispersion term = 5528.7506976069 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:30:16 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29171 LenP2D= 85386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.14D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 774 777 778 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:30:19 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:30:20 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003322 -0.000911 0.000119 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97849496380 Leave Link 401 at Sun Oct 29 08:30:29 2023, MaxMem= 1073741824 cpu: 76.1 elap: 9.6 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28128384209 DIIS: error= 9.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28128384209 IErMin= 1 ErrMin= 9.86D-04 ErrMax= 9.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-04 BMatP= 9.79D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=7.84D-03 OVMax= 7.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 E= -2029.28297336654 Delta-E= -0.001689524451 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28297336654 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-06 BMatP= 9.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-01 0.108D+01 Coeff: -0.773D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.02D-03 DE=-1.69D-03 OVMax= 1.56D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.03D+00 E= -2029.28298581969 Delta-E= -0.000012453146 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28298581969 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 9.80D-06 IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01 Coeff-Com: -0.546D-01 0.709D+00 0.346D+00 Coeff-En: 0.000D+00 0.132D+00 0.868D+00 Coeff: -0.267D-01 0.415D+00 0.612D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.25D-03 DE=-1.25D-05 OVMax= 2.08D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 1.03D+00 3.92D-01 E= -2029.28298111008 Delta-E= 0.000004709611 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2029.28298581969 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 9.80D-06 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 Coeff-Com: -0.125D-01 0.141D+00 0.490D+00 0.382D+00 Coeff-En: 0.000D+00 0.000D+00 0.552D+00 0.448D+00 Coeff: -0.590D-02 0.667D-01 0.522D+00 0.417D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=6.18D-04 DE= 4.71D-06 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28292391496 Delta-E= 0.000057195115 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28292391496 IErMin= 1 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=6.18D-04 DE= 5.72D-05 OVMax= 8.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28294874674 Delta-E= -0.000024831777 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28294874674 IErMin= 2 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-01 0.928D+00 Coeff: 0.724D-01 0.928D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=4.39D-04 DE=-2.48D-05 OVMax= 1.36D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 1.00D+00 1.01D+00 E= -2029.28294306408 Delta-E= 0.000005682656 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28294874674 IErMin= 2 ErrMin= 3.74D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.675D+00 0.328D+00 Coeff: -0.345D-02 0.675D+00 0.328D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=2.91D-04 DE= 5.68D-06 OVMax= 9.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 1.00D+00 1.01D+00 3.18D-01 E= -2029.28295042299 Delta-E= -0.000007358905 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28295042299 IErMin= 4 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.447D+00 0.227D+00 0.331D+00 Coeff: -0.402D-02 0.447D+00 0.227D+00 0.331D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=4.88D-05 DE=-7.36D-06 OVMax= 9.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.01D+00 3.34D-01 4.79D-01 E= -2029.28295055679 Delta-E= -0.000000133800 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28295055679 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.226D+00 0.116D+00 0.189D+00 0.472D+00 Coeff: -0.214D-02 0.226D+00 0.116D+00 0.189D+00 0.472D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=5.72D-06 DE=-1.34D-07 OVMax= 1.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 1.00D+00 1.01D+00 3.34D-01 4.77D-01 8.20D-01 E= -2029.28295055897 Delta-E= -0.000000002184 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28295055897 IErMin= 6 ErrMin= 4.38D-07 ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-03 0.782D-01 0.403D-01 0.694D-01 0.263D+00 0.550D+00 Coeff: -0.762D-03 0.782D-01 0.403D-01 0.694D-01 0.263D+00 0.550D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.09D-06 DE=-2.18D-09 OVMax= 5.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.01D+00 3.34D-01 4.76D-01 8.43D-01 CP: 8.54D-01 E= -2029.28295055912 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28295055912 IErMin= 7 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-04 0.538D-02 0.297D-02 0.736D-02 0.742D-01 0.365D+00 Coeff-Com: 0.545D+00 Coeff: -0.661D-04 0.538D-02 0.297D-02 0.736D-02 0.742D-01 0.365D+00 Coeff: 0.545D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=8.95D-07 DE=-1.46D-10 OVMax= 2.10D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.31D-09 CP: 1.00D+00 1.01D+00 3.34D-01 4.78D-01 8.52D-01 CP: 8.88D-01 6.43D-01 E= -2029.28295055923 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 5.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28295055923 IErMin= 8 ErrMin= 5.49D-08 ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-12 BMatP= 4.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.405D-02-0.196D-02-0.189D-02 0.227D-01 0.183D+00 Coeff-Com: 0.347D+00 0.455D+00 Coeff: 0.307D-04-0.405D-02-0.196D-02-0.189D-02 0.227D-01 0.183D+00 Coeff: 0.347D+00 0.455D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=3.18D-07 DE=-1.09D-10 OVMax= 6.46D-07 SCF Done: E(RB3LYP) = -2029.28295056 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0225 KE= 1.984607388615D+03 PE=-1.577341938914D+04 EE= 6.230778352355D+03 Leave Link 502 at Sun Oct 29 08:34:10 2023, MaxMem= 1073741824 cpu: 1765.0 elap: 221.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29171 LenP2D= 85386. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:34:13 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:34:13 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:35:41 2023, MaxMem= 1073741824 cpu: 703.8 elap: 88.1 (Enter /opt/g16/l716.exe) Dipole =-4.68298483D-01 7.25577225D-01 5.17759697D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000480295 0.000210355 -0.000288198 2 13 0.000456422 0.000605438 0.000252920 3 6 0.000175001 -0.000015656 -0.000033027 4 6 -0.000020388 -0.000068146 -0.000031377 5 1 0.000020969 0.000013334 0.000070929 6 6 -0.000109042 0.000113012 0.000042406 7 1 0.000008815 0.000007830 -0.000022622 8 6 0.000128460 -0.000015834 -0.000013456 9 1 -0.000012145 0.000016933 -0.000002537 10 6 -0.000074155 -0.000164025 0.000002101 11 6 0.000025592 0.000050115 0.000017711 12 1 -0.000007367 0.000011589 -0.000009305 13 6 0.000026137 -0.000022922 -0.000015737 14 1 -0.000013298 -0.000003464 0.000027749 15 6 0.000008877 0.000043666 0.000094835 16 1 -0.000042713 0.000035500 -0.000007733 17 6 -0.000061642 -0.000253257 -0.000002650 18 6 -0.000055475 0.000137335 -0.000032966 19 6 0.000395855 -0.000210220 0.000066263 20 6 -0.000163802 -0.000461762 -0.000268672 21 6 0.000158822 0.000338719 0.000184071 22 1 -0.000052636 -0.000083516 -0.000021823 23 1 0.000030797 -0.000061368 0.000008453 24 1 -0.000000932 -0.000014492 -0.000013089 25 6 0.000111153 0.000159977 -0.000014751 26 1 -0.000014306 0.000023825 -0.000009491 27 1 0.000015868 -0.000066712 0.000045570 28 1 0.000039557 -0.000007858 -0.000028113 29 6 0.000001082 0.000013917 0.000004116 30 1 0.000021261 0.000022374 0.000019890 31 1 0.000018542 0.000049588 -0.000021063 32 1 -0.000060490 -0.000003742 0.000008431 33 6 -0.000091976 -0.000005522 -0.000077591 34 6 0.000118799 0.000111568 -0.000009067 35 6 -0.000023695 0.000077419 0.000052035 36 1 0.000010883 0.000000088 -0.000018861 37 6 -0.000094926 -0.000053948 -0.000034291 38 1 0.000006188 -0.000010820 -0.000002330 39 6 0.000136538 -0.000041009 0.000002501 40 1 -0.000002922 -0.000018130 0.000005530 41 6 -0.000155914 0.000037260 0.000018693 42 6 -0.000045430 -0.000029066 -0.000106679 43 1 0.000011700 0.000009159 -0.000011924 44 1 0.000014556 0.000019281 -0.000010668 45 1 -0.000019921 -0.000044561 0.000058750 46 6 0.000160061 0.000020494 0.000020947 47 1 -0.000022120 0.000008076 -0.000037584 48 1 0.000015148 -0.000020267 -0.000012657 49 1 -0.000046431 -0.000028058 -0.000010681 50 6 0.000021007 -0.000069733 0.000419350 51 53 0.000076394 -0.000008354 0.000023579 52 53 -0.000189628 -0.000021967 0.000123526 53 53 -0.000090049 -0.000190102 0.000093455 54 53 -0.000076299 -0.000010717 0.000025193 55 7 -0.000032757 -0.000069818 0.000536597 56 7 -0.000007296 0.000086947 -0.000296946 57 7 -0.000156906 0.000035122 -0.000445207 58 7 -0.000567067 -0.000010774 -0.000686548 59 6 0.000066502 -0.000060748 -0.000032819 60 1 -0.000108764 0.000102967 -0.000043883 61 1 0.000060986 -0.000002938 0.000030583 62 1 -0.000070780 -0.000051547 0.000038156 63 6 0.000369114 -0.000375915 0.000440238 64 6 0.000086306 0.000630173 -0.000180097 65 6 0.000342034 0.000150781 0.000010584 66 6 0.000056010 -0.000043777 0.000031138 67 1 -0.000034733 -0.000078571 0.000004389 68 6 0.000070338 -0.000034187 -0.000010488 69 1 0.000021006 -0.000043958 0.000006591 70 6 -0.000052694 0.000011649 -0.000006796 71 1 -0.000001950 0.000040395 -0.000020706 72 6 -0.000068705 0.000151049 0.000005301 73 6 -0.000050957 -0.000107593 -0.000023113 74 1 0.000070850 -0.000017778 0.000030177 75 1 0.000003856 0.000018361 0.000049772 76 1 0.000029666 0.000043518 -0.000047169 77 1 0.000027132 -0.000257680 0.000044835 78 1 -0.000176619 -0.000130333 0.000079548 79 1 -0.000061056 -0.000116969 -0.000034197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686548 RMS 0.000147888 Leave Link 716 at Sun Oct 29 08:35:41 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721248 RMS 0.000127243 Search for a local minimum. Step number 45 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12724D-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 41 42 43 44 45 DE= -1.46D-05 DEPred=-1.35D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 2.8541D+00 6.4261D-01 Trust test= 1.08D+00 RLast= 2.14D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 ITU= 0 -1 1 -1 0 Eigenvalues --- 0.00015 0.00077 0.00206 0.00271 0.00313 Eigenvalues --- 0.00322 0.00412 0.00813 0.00931 0.00977 Eigenvalues --- 0.01084 0.01462 0.01478 0.01498 0.01532 Eigenvalues --- 0.01548 0.01578 0.01610 0.01651 0.01666 Eigenvalues --- 0.01734 0.01769 0.01827 0.01841 0.01906 Eigenvalues --- 0.01921 0.01968 0.01984 0.02014 0.02023 Eigenvalues --- 0.02051 0.02086 0.02098 0.02104 0.02106 Eigenvalues --- 0.02115 0.02126 0.02135 0.02144 0.02153 Eigenvalues --- 0.02159 0.02170 0.02235 0.02281 0.02291 Eigenvalues --- 0.02351 0.02432 0.02953 0.03168 0.04148 Eigenvalues --- 0.04297 0.04332 0.05043 0.05207 0.05245 Eigenvalues --- 0.05286 0.05656 0.05758 0.05789 0.05811 Eigenvalues --- 0.05896 0.06134 0.06289 0.06779 0.07080 Eigenvalues --- 0.07112 0.07142 0.07269 0.07303 0.07343 Eigenvalues --- 0.07372 0.07404 0.07536 0.07832 0.08267 Eigenvalues --- 0.08653 0.08799 0.08911 0.09101 0.10086 Eigenvalues --- 0.11687 0.13171 0.13220 0.14104 0.14600 Eigenvalues --- 0.14714 0.15433 0.15787 0.15902 0.15944 Eigenvalues --- 0.15957 0.15964 0.15984 0.15988 0.15989 Eigenvalues --- 0.15992 0.15995 0.15996 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16016 0.16022 0.16028 0.16039 0.16052 Eigenvalues --- 0.16077 0.16091 0.16116 0.16140 0.16210 Eigenvalues --- 0.16257 0.16328 0.16833 0.18360 0.19371 Eigenvalues --- 0.19741 0.20150 0.20819 0.22031 0.22069 Eigenvalues --- 0.22114 0.22127 0.22843 0.23411 0.23451 Eigenvalues --- 0.23482 0.23642 0.23939 0.24591 0.24638 Eigenvalues --- 0.24898 0.24997 0.25075 0.25133 0.25342 Eigenvalues --- 0.25600 0.25727 0.26669 0.28164 0.28192 Eigenvalues --- 0.28913 0.29444 0.29703 0.31763 0.32095 Eigenvalues --- 0.32509 0.32844 0.32943 0.32988 0.33103 Eigenvalues --- 0.33196 0.33321 0.33384 0.33430 0.33469 Eigenvalues --- 0.33580 0.33731 0.33836 0.33861 0.33931 Eigenvalues --- 0.33947 0.33964 0.33987 0.34009 0.34026 Eigenvalues --- 0.34061 0.34063 0.34072 0.34162 0.34177 Eigenvalues --- 0.34364 0.34633 0.34681 0.34817 0.34819 Eigenvalues --- 0.34823 0.34839 0.34943 0.34953 0.34975 Eigenvalues --- 0.34986 0.35043 0.35076 0.35328 0.35635 Eigenvalues --- 0.35880 0.37189 0.37333 0.37984 0.39162 Eigenvalues --- 0.39724 0.40083 0.40343 0.40667 0.40821 Eigenvalues --- 0.41041 0.41356 0.41422 0.41698 0.42401 Eigenvalues --- 0.42557 0.42780 0.42870 0.44415 0.45088 Eigenvalues --- 0.45201 0.45251 0.45380 0.45847 0.46286 Eigenvalues --- 0.46388 0.46644 0.47514 0.49933 0.50052 Eigenvalues --- 0.52494 0.54805 0.55968 0.72962 0.84970 Eigenvalues --- 2.50004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.08178937D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.46D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1872416831D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.15D-07 Info= 0 Equed=N FErr= 2.80D-09 BErr= 4.68D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.30D-07 Info= 0 Equed=N FErr= 2.56D-09 BErr= 4.28D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.12D-07 Info= 0 Equed=N FErr= 8.01D-10 BErr= 3.95D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.79D-07 Info= 0 Equed=N FErr= 3.11D-10 BErr= 2.98D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.04D-06 Info= 0 Equed=N FErr= 1.46D-10 BErr= 5.02D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.49D-06 Info= 0 Equed=N FErr= 1.09D-10 BErr= 3.73D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 8.95D-06 Info= 0 Equed=N FErr= 1.74D-11 BErr= 5.89D-17 Old DIIS coefficients: 0.99270 4.05733 -4.25712 0.20709 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56649 2.31533 -2.00000 0.11818 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02705860 RMS(Int)= 0.00072347 Iteration 2 RMS(Cart)= 0.00075645 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74799 0.00005 -0.00007 -0.00028 -0.00035 4.74764 R2 4.74101 0.00016 0.00000 -0.00018 -0.00018 4.74083 R3 3.63801 -0.00044 0.00033 0.00061 0.00093 3.63894 R4 3.61103 0.00025 -0.00023 -0.00071 -0.00094 3.61009 R5 4.73224 0.00004 -0.00004 -0.00022 -0.00026 4.73198 R6 4.74941 0.00003 0.00012 0.00044 0.00056 4.74997 R7 3.66687 -0.00031 0.00079 0.00403 0.00482 3.67168 R8 3.61388 -0.00008 0.00011 -0.00063 -0.00052 3.61336 R9 2.62241 -0.00002 0.00006 -0.00007 -0.00001 2.62240 R10 2.70985 -0.00008 -0.00010 -0.00054 -0.00064 2.70921 R11 2.68540 0.00005 -0.00001 -0.00036 -0.00036 2.68504 R12 2.04613 0.00001 0.00002 -0.00009 -0.00008 2.04606 R13 2.65378 0.00018 -0.00003 -0.00010 -0.00013 2.65365 R14 2.05046 0.00001 0.00000 -0.00003 -0.00003 2.05043 R15 2.59081 0.00003 0.00006 0.00025 0.00031 2.59112 R16 2.05129 0.00002 0.00000 -0.00001 -0.00001 2.05128 R17 2.67968 0.00007 -0.00005 -0.00035 -0.00039 2.67928 R18 2.67930 0.00004 0.00003 0.00004 0.00008 2.67938 R19 2.73370 -0.00026 0.00001 -0.00009 -0.00008 2.73362 R20 2.05151 0.00001 0.00001 0.00002 0.00002 2.05154 R21 2.59006 0.00012 -0.00002 -0.00007 -0.00008 2.58998 R22 2.05033 0.00001 0.00000 -0.00004 -0.00003 2.05030 R23 2.65473 0.00008 0.00005 0.00022 0.00027 2.65501 R24 2.04837 0.00002 -0.00003 -0.00005 -0.00008 2.04828 R25 2.62449 0.00005 -0.00002 -0.00054 -0.00056 2.62393 R26 2.71119 -0.00017 -0.00005 0.00000 -0.00005 2.71114 R27 2.69650 -0.00020 0.00016 0.00048 0.00064 2.69714 R28 2.91106 0.00009 -0.00003 -0.00015 -0.00018 2.91087 R29 2.58446 0.00043 -0.00024 -0.00132 -0.00156 2.58291 R30 2.53329 -0.00038 0.00027 0.00126 0.00153 2.53482 R31 2.92646 -0.00023 0.00021 0.00085 0.00106 2.92752 R32 2.91854 0.00018 -0.00019 -0.00068 -0.00087 2.91767 R33 2.91293 0.00005 0.00004 0.00032 0.00036 2.91329 R34 2.05691 0.00008 -0.00002 -0.00015 -0.00017 2.05674 R35 2.05660 0.00006 -0.00001 -0.00020 -0.00021 2.05639 R36 2.06651 0.00001 -0.00002 -0.00007 -0.00009 2.06642 R37 2.06796 0.00001 0.00001 0.00002 0.00002 2.06799 R38 2.06194 0.00006 -0.00002 0.00002 -0.00000 2.06194 R39 2.06172 -0.00002 0.00005 -0.00002 0.00004 2.06176 R40 2.05770 0.00003 -0.00001 0.00004 0.00003 2.05773 R41 2.06341 -0.00004 0.00000 -0.00005 -0.00004 2.06336 R42 2.06587 -0.00001 0.00000 -0.00010 -0.00010 2.06577 R43 2.66666 0.00006 -0.00006 -0.00016 -0.00022 2.66644 R44 2.65757 0.00004 0.00007 -0.00007 0.00000 2.65758 R45 2.69538 -0.00000 0.00001 -0.00010 -0.00008 2.69529 R46 2.64030 -0.00005 0.00002 -0.00003 -0.00000 2.64030 R47 2.85095 -0.00007 0.00001 -0.00010 -0.00009 2.85086 R48 2.05239 0.00001 0.00000 -0.00006 -0.00006 2.05233 R49 2.63330 0.00006 -0.00003 -0.00003 -0.00007 2.63323 R50 2.05160 0.00001 0.00000 -0.00002 -0.00002 2.05158 R51 2.62740 -0.00006 0.00005 0.00014 0.00019 2.62758 R52 2.05321 0.00001 -0.00000 -0.00005 -0.00005 2.05316 R53 2.64603 0.00010 -0.00004 -0.00013 -0.00017 2.64586 R54 2.84837 -0.00010 0.00002 0.00016 0.00017 2.84854 R55 2.06311 0.00001 0.00004 0.00068 0.00072 2.06384 R56 2.06473 0.00002 -0.00000 -0.00016 -0.00016 2.06457 R57 2.06904 0.00006 0.00000 -0.00028 -0.00028 2.06876 R58 2.06806 0.00003 -0.00002 -0.00031 -0.00033 2.06773 R59 2.05497 -0.00003 -0.00004 -0.00008 -0.00012 2.05486 R60 2.06854 0.00002 0.00001 0.00008 0.00009 2.06863 R61 2.56372 0.00014 -0.00004 -0.00115 -0.00119 2.56253 R62 2.52075 -0.00006 -0.00012 -0.00013 -0.00025 2.52050 R63 2.82587 -0.00001 0.00005 0.00055 0.00061 2.82648 R64 2.69592 -0.00014 -0.00006 -0.00026 -0.00031 2.69561 R65 2.06016 0.00010 0.00001 0.00043 0.00044 2.06060 R66 2.05747 0.00004 0.00002 0.00005 0.00007 2.05754 R67 2.06721 0.00003 -0.00006 -0.00114 -0.00120 2.06601 R68 2.65781 -0.00010 0.00011 0.00093 0.00104 2.65885 R69 2.66681 0.00002 -0.00009 -0.00062 -0.00071 2.66610 R70 2.84440 0.00022 -0.00009 -0.00015 -0.00024 2.84416 R71 2.64481 0.00006 -0.00008 -0.00067 -0.00075 2.64406 R72 2.06524 0.00024 -0.00003 -0.00020 -0.00023 2.06501 R73 2.05759 -0.00022 0.00016 0.00051 0.00067 2.05825 R74 2.07023 0.00008 -0.00001 -0.00019 -0.00020 2.07003 R75 2.05256 0.00007 -0.00002 -0.00011 -0.00013 2.05243 R76 2.62872 -0.00002 0.00009 0.00047 0.00056 2.62927 R77 2.05164 0.00001 0.00000 -0.00003 -0.00003 2.05161 R78 2.63200 0.00008 -0.00006 -0.00061 -0.00066 2.63133 R79 2.05252 0.00001 0.00001 0.00002 0.00003 2.05255 R80 2.64127 -0.00001 0.00009 0.00055 0.00064 2.64191 R81 2.85314 -0.00007 0.00002 0.00020 0.00022 2.85336 R82 2.07168 0.00004 0.00000 0.00010 0.00011 2.07178 R83 2.06420 0.00001 0.00001 0.00004 0.00005 2.06425 R84 2.06598 0.00006 -0.00002 -0.00044 -0.00046 2.06552 A1 1.97436 -0.00002 0.00019 0.00065 0.00083 1.97519 A2 1.94470 0.00000 -0.00012 -0.00148 -0.00160 1.94310 A3 2.07848 -0.00008 0.00019 0.00315 0.00333 2.08181 A4 2.16367 -0.00006 -0.00026 -0.00137 -0.00164 2.16203 A5 1.97498 0.00015 -0.00003 -0.00077 -0.00080 1.97418 A6 1.22074 0.00004 -0.00004 -0.00008 -0.00011 1.22062 A7 1.98032 0.00012 -0.00020 -0.00199 -0.00220 1.97812 A8 2.16984 0.00000 -0.00032 0.00019 -0.00014 2.16970 A9 2.00220 -0.00036 0.00090 0.00568 0.00658 2.00879 A10 1.93402 0.00009 -0.00000 -0.00123 -0.00124 1.93279 A11 2.03861 0.00002 -0.00013 -0.00113 -0.00126 2.03735 A12 1.22711 0.00009 -0.00018 -0.00067 -0.00085 1.22626 A13 2.09206 -0.00002 0.00001 0.00019 0.00020 2.09226 A14 2.03882 0.00072 -0.00001 0.00041 0.00041 2.03923 A15 2.14689 -0.00070 0.00002 -0.00088 -0.00086 2.14603 A16 2.06258 0.00009 0.00001 -0.00006 -0.00005 2.06253 A17 2.13952 -0.00014 -0.00004 -0.00040 -0.00044 2.13909 A18 2.08040 0.00005 0.00003 0.00045 0.00048 2.08088 A19 2.09021 -0.00003 0.00001 0.00005 0.00006 2.09027 A20 2.07930 0.00006 0.00002 0.00021 0.00023 2.07953 A21 2.11314 -0.00003 -0.00003 -0.00030 -0.00033 2.11281 A22 2.11104 0.00002 -0.00004 -0.00019 -0.00023 2.11081 A23 2.10616 -0.00002 -0.00000 -0.00005 -0.00005 2.10611 A24 2.06561 -0.00000 0.00004 0.00023 0.00026 2.06587 A25 2.06612 0.00018 0.00010 0.00072 0.00082 2.06694 A26 2.10891 -0.00011 -0.00002 -0.00024 -0.00026 2.10865 A27 2.10804 -0.00007 -0.00008 -0.00049 -0.00057 2.10747 A28 2.06465 0.00003 -0.00002 -0.00005 -0.00007 2.06458 A29 2.10796 -0.00005 0.00004 0.00013 0.00016 2.10812 A30 2.11056 0.00002 -0.00001 -0.00008 -0.00010 2.11046 A31 2.11353 -0.00002 -0.00003 -0.00017 -0.00020 2.11333 A32 2.07956 0.00006 0.00002 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0.03635 0.03795 -0.89042 D156 -3.03976 0.00001 0.00148 0.03504 0.03651 -3.00325 D157 1.14992 -0.00001 0.00160 0.03680 0.03840 1.18832 D158 0.09301 0.00010 0.00008 0.00355 0.00363 0.09663 D159 2.47907 0.00027 -0.00022 0.00408 0.00386 2.48293 D160 -3.09858 0.00001 0.00028 0.00788 0.00816 -3.09042 D161 -0.71252 0.00018 -0.00002 0.00841 0.00839 -0.70413 D162 -0.09433 -0.00009 -0.00010 -0.00372 -0.00382 -0.09815 D163 -3.11455 -0.00029 0.00040 -0.00134 -0.00093 -3.11548 D164 3.09729 -0.00001 -0.00029 -0.00806 -0.00835 3.08893 D165 0.07706 -0.00021 0.00021 -0.00568 -0.00547 0.07160 D166 2.27707 -0.00004 -0.00472 -0.09980 -0.10452 2.17255 D167 0.13148 0.00000 -0.00443 -0.09337 -0.09779 0.03369 D168 -1.95174 -0.00005 -0.00452 -0.09781 -0.10233 -2.05408 D169 -0.92110 -0.00014 -0.00449 -0.09487 -0.09936 -1.02046 D170 -3.06669 -0.00009 -0.00420 -0.08843 -0.09264 3.12386 D171 1.13327 -0.00015 -0.00430 -0.09288 -0.09718 1.03610 D172 1.44925 -0.00003 -0.00041 0.00015 -0.00026 1.44898 D173 -1.64143 -0.00006 -0.00069 -0.00024 -0.00093 -1.64236 D174 -1.90262 0.00013 -0.00114 -0.00385 -0.00499 -1.90761 D175 1.28989 0.00010 -0.00142 -0.00424 -0.00566 1.28424 D176 -0.04714 0.00002 -0.00086 -0.00534 -0.00620 -0.05334 D177 3.13257 0.00002 -0.00063 -0.00414 -0.00477 3.12779 D178 3.04212 0.00004 -0.00057 -0.00486 -0.00543 3.03669 D179 -0.06136 0.00003 -0.00034 -0.00366 -0.00400 -0.06537 D180 -3.13467 -0.00001 0.00050 0.00330 0.00380 -3.13087 D181 0.04317 -0.00003 0.00071 0.00562 0.00634 0.04951 D182 0.05858 -0.00004 0.00023 0.00295 0.00318 0.06175 D183 -3.04677 -0.00005 0.00044 0.00527 0.00572 -3.04105 D184 2.65418 0.00006 0.00020 0.00871 0.00891 2.66309 D185 0.54074 0.00003 0.00021 0.00885 0.00907 0.54980 D186 -1.54411 -0.00004 0.00039 0.00926 0.00965 -1.53446 D187 -0.52619 0.00007 -0.00004 0.00748 0.00744 -0.51875 D188 -2.63963 0.00004 -0.00003 0.00762 0.00760 -2.63203 D189 1.55871 -0.00003 0.00015 0.00803 0.00818 1.56689 D190 -3.12379 -0.00001 0.00022 0.00111 0.00133 -3.12246 D191 0.02215 -0.00001 0.00020 0.00139 0.00159 0.02374 D192 0.05523 -0.00004 0.00046 0.00233 0.00280 0.05803 D193 -3.08202 -0.00004 0.00044 0.00261 0.00306 -3.07896 D194 -3.14074 0.00000 0.00001 -0.00013 -0.00012 -3.14087 D195 0.01872 -0.00001 0.00004 0.00153 0.00157 0.02029 D196 0.00525 0.00000 -0.00002 0.00015 0.00014 0.00539 D197 -3.11847 -0.00001 0.00002 0.00181 0.00183 -3.11664 D198 3.10695 0.00001 -0.00011 -0.00245 -0.00255 3.10439 D199 -0.02168 0.00001 -0.00016 -0.00226 -0.00242 -0.02410 D200 -0.01679 0.00000 -0.00007 -0.00080 -0.00087 -0.01766 D201 3.13776 -0.00000 -0.00012 -0.00061 -0.00073 3.13703 D202 -0.01629 0.00002 0.00002 0.00004 0.00006 -0.01624 D203 3.08981 0.00003 -0.00018 -0.00217 -0.00235 3.08746 D204 3.13813 0.00001 -0.00003 0.00022 0.00019 3.13832 D205 -0.03896 0.00003 -0.00023 -0.00199 -0.00222 -0.04117 D206 -1.30600 0.00003 -0.00348 -0.03828 -0.04176 -1.34776 D207 2.89060 0.00006 -0.00350 -0.03722 -0.04072 2.84988 D208 0.79875 -0.00001 -0.00323 -0.03602 -0.03925 0.75950 D209 1.87236 0.00001 -0.00326 -0.03595 -0.03921 1.83314 D210 -0.21422 0.00004 -0.00329 -0.03489 -0.03818 -0.25240 D211 -2.30607 -0.00003 -0.00302 -0.03369 -0.03671 -2.34278 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.196942 0.001800 NO RMS Displacement 0.027101 0.001200 NO Predicted change in Energy=-2.086177D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:35:41 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.46D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.243674 -0.038967 -1.075418 2 13 0 2.528072 -0.053985 0.927928 3 6 0 -1.206106 2.427146 0.239147 4 6 0 -2.326306 3.215128 0.462729 5 1 0 -3.268768 2.719793 0.659471 6 6 0 -2.289510 4.617314 0.396063 7 1 0 -3.189055 5.189893 0.596764 8 6 0 -1.121592 5.238335 0.034973 9 1 0 -1.067006 6.319210 -0.048808 10 6 0 0.035471 4.479465 -0.274093 11 6 0 1.194398 5.165822 -0.716974 12 1 0 1.154886 6.248259 -0.790163 13 6 0 2.332011 4.478414 -1.051236 14 1 0 3.221824 4.998747 -1.389829 15 6 0 2.350556 3.079795 -0.919110 16 1 0 3.269784 2.543282 -1.124109 17 6 0 1.248213 2.355847 -0.484674 18 6 0 0.028204 3.037412 -0.160121 19 6 0 -2.170482 0.420575 1.239565 20 6 0 -2.109573 0.730603 2.747181 21 6 0 -1.985195 -0.587882 3.550966 22 1 0 -1.140063 -1.185932 3.215330 23 1 0 -2.891366 -1.188088 3.498270 24 1 0 -1.812536 -0.326485 4.598635 25 6 0 -3.395233 1.437728 3.227678 26 1 0 -3.306905 1.611681 4.304480 27 1 0 -4.277842 0.817102 3.065217 28 1 0 -3.540520 2.405655 2.745633 29 6 0 -0.881936 1.598852 3.087366 30 1 0 -0.964497 2.615514 2.706188 31 1 0 0.036183 1.154573 2.697639 32 1 0 -0.788292 1.653876 4.175116 33 6 0 -3.824622 -1.477924 1.190292 34 6 0 -5.193897 -1.143445 1.254954 35 6 0 -6.085959 -2.091482 1.762479 36 1 0 -7.139929 -1.838199 1.829475 37 6 0 -5.643947 -3.351820 2.159798 38 1 0 -6.349406 -4.077219 2.553198 39 6 0 -4.299667 -3.683241 2.031576 40 1 0 -3.953545 -4.672624 2.317539 41 6 0 -3.368879 -2.763160 1.534135 42 6 0 -5.709376 0.174039 0.731108 43 1 0 -5.155300 1.031236 1.119661 44 1 0 -6.761954 0.305244 0.992775 45 1 0 -5.626926 0.220485 -0.359534 46 6 0 -1.928935 -3.182559 1.382901 47 1 0 -1.552202 -3.627069 2.309046 48 1 0 -1.273886 -2.355112 1.120900 49 1 0 -1.833000 -3.933819 0.592515 50 6 0 2.055844 0.268545 -1.334020 51 53 0 -3.634252 1.389317 -2.604524 52 53 0 -1.135439 -1.957002 -2.253015 53 53 0 1.625669 -1.775567 2.506574 54 53 0 4.287364 1.416520 1.957769 55 7 0 -1.391705 1.019348 0.289217 56 7 0 -2.930418 -0.510445 0.643776 57 7 0 1.444304 0.950179 -0.333913 58 7 0 2.860669 -0.677867 -0.848672 59 6 0 1.811550 0.505765 -2.790450 60 1 0 2.737390 0.724366 -3.323414 61 1 0 1.103934 1.320443 -2.935627 62 1 0 1.398088 -0.413953 -3.212872 63 6 0 3.668109 -1.545445 -1.642479 64 6 0 3.337625 -2.909174 -1.745841 65 6 0 2.183935 -3.502135 -0.982544 66 6 0 4.142553 -3.726710 -2.546723 67 1 0 3.883919 -4.776849 -2.646371 68 6 0 5.258501 -3.217668 -3.203531 69 1 0 5.871394 -3.866620 -3.821508 70 6 0 5.600559 -1.877018 -3.046856 71 1 0 6.490317 -1.483436 -3.529740 72 6 0 4.823210 -1.021617 -2.260391 73 6 0 5.260226 0.408910 -2.054208 74 1 0 4.668338 1.124455 -2.636982 75 1 0 6.301269 0.533274 -2.360809 76 1 0 5.181718 0.703834 -1.004656 77 1 0 1.776159 -4.370490 -1.505796 78 1 0 1.375803 -2.787585 -0.832024 79 1 0 2.509237 -3.831261 0.010324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0542611 0.0340830 0.0328590 Leave Link 202 at Sun Oct 29 08:35:42 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5530.9982375151 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2599534163 Hartrees. Nuclear repulsion after empirical dispersion term = 5530.7382840988 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:35:42 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29198 LenP2D= 85411. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.14D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 773 776 780 782 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:35:45 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:35:45 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004636 -0.001950 0.000027 Ang= -0.58 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97863011377 Leave Link 401 at Sun Oct 29 08:35:53 2023, MaxMem= 1073741824 cpu: 67.2 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27947856820 DIIS: error= 1.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27947856820 IErMin= 1 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.99D-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= 0.543 Goal= None Shift= 0.000 GapD= 0.543 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.61D-04 MaxDP=1.13D-02 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 E= -2029.28300656249 Delta-E= -0.003527994289 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28300656249 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.784D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.783D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.46D-03 DE=-3.53D-03 OVMax= 2.12D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 1.04D+00 E= -2029.28303547044 Delta-E= -0.000028907947 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28303547044 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 Coeff-Com: -0.538D-01 0.696D+00 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.247D-01 0.319D+00 0.706D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.74D-03 DE=-2.89D-05 OVMax= 3.10D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.04D+00 3.13D-01 E= -2029.28301274205 Delta-E= 0.000022728384 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2029.28303547044 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 4.12D-01 WtEn= 5.88D-01 Coeff-Com: -0.119D-01 0.135D+00 0.537D+00 0.339D+00 Coeff-En: 0.000D+00 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.489D-02 0.557D-01 0.585D+00 0.364D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=9.62D-04 DE= 2.27D-05 OVMax= 1.72D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28295151081 Delta-E= 0.000061231241 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28295151081 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 2.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=9.62D-04 DE= 6.12D-05 OVMax= 8.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -2029.28297604071 Delta-E= -0.000024529895 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28297604071 IErMin= 2 ErrMin= 4.52D-05 ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 2.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.872D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=4.27D-04 DE=-2.45D-05 OVMax= 1.45D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 1.00D+00 1.01D+00 E= -2029.28296892971 Delta-E= 0.000007110994 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28297604071 IErMin= 2 ErrMin= 4.52D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.640D+00 0.362D+00 Coeff: -0.211D-02 0.640D+00 0.362D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=2.80D-04 DE= 7.11D-06 OVMax= 1.03D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.01D+00 3.54D-01 E= -2029.28297927912 Delta-E= -0.000010349410 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28297927912 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.425D+00 0.249D+00 0.329D+00 Coeff: -0.379D-02 0.425D+00 0.249D+00 0.329D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=6.11D-05 DE=-1.03D-05 OVMax= 1.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.01D+00 3.68D-01 4.44D-01 E= -2029.28297946957 Delta-E= -0.000000190450 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28297946957 IErMin= 5 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.229D+00 0.135D+00 0.204D+00 0.435D+00 Coeff: -0.222D-02 0.229D+00 0.135D+00 0.204D+00 0.435D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=9.08D-06 DE=-1.90D-07 OVMax= 1.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.51D-08 CP: 1.00D+00 1.01D+00 3.68D-01 4.46D-01 7.24D-01 E= -2029.28297947443 Delta-E= -0.000000004859 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28297947443 IErMin= 6 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.103D+00 0.609D-01 0.950D-01 0.257D+00 0.485D+00 Coeff: -0.102D-02 0.103D+00 0.609D-01 0.950D-01 0.257D+00 0.485D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=2.27D-06 DE=-4.86D-09 OVMax= 6.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.01D+00 3.68D-01 4.44D-01 7.39D-01 CP: 8.48D-01 E= -2029.28297947476 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28297947476 IErMin= 7 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.160D-01 0.965D-02 0.164D-01 0.681D-01 0.308D+00 Coeff-Com: 0.582D+00 Coeff: -0.172D-03 0.160D-01 0.965D-02 0.164D-01 0.681D-01 0.308D+00 Coeff: 0.582D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.14D-06 DE=-3.29D-10 OVMax= 2.34D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 1.00D+00 1.01D+00 3.68D-01 4.45D-01 7.48D-01 CP: 8.85D-01 7.22D-01 E= -2029.28297947482 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28297947482 IErMin= 8 ErrMin= 6.80D-08 ErrMax= 6.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-12 BMatP= 5.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.265D-02-0.147D-02-0.143D-02 0.117D-01 0.142D+00 Coeff-Com: 0.377D+00 0.475D+00 Coeff: 0.182D-04-0.265D-02-0.147D-02-0.143D-02 0.117D-01 0.142D+00 Coeff: 0.377D+00 0.475D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=4.09D-07 DE=-5.46D-11 OVMax= 8.40D-07 SCF Done: E(RB3LYP) = -2029.28297947 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0225 KE= 1.984608626801D+03 PE=-1.577739269859D+04 EE= 6.232762808220D+03 Leave Link 502 at Sun Oct 29 08:39:36 2023, MaxMem= 1073741824 cpu: 1773.4 elap: 222.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29198 LenP2D= 85411. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:39:38 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:39:38 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:41:07 2023, MaxMem= 1073741824 cpu: 714.0 elap: 89.4 (Enter /opt/g16/l716.exe) Dipole =-4.69737342D-01 7.13524541D-01 5.47608425D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000674736 0.000135206 -0.000360410 2 13 0.000730656 0.001020494 0.000529598 3 6 0.000299453 -0.000021281 -0.000064765 4 6 -0.000080549 -0.000105910 -0.000076184 5 1 0.000068284 -0.000001868 0.000084853 6 6 -0.000147304 0.000194067 0.000075379 7 1 0.000023440 0.000004206 -0.000042504 8 6 0.000263009 0.000008860 -0.000030277 9 1 -0.000027560 0.000021933 -0.000007006 10 6 -0.000191303 -0.000303570 -0.000001383 11 6 0.000098484 0.000114066 0.000033155 12 1 -0.000012155 0.000012099 -0.000017766 13 6 -0.000037336 -0.000090452 -0.000025277 14 1 -0.000023007 -0.000000960 0.000051027 15 6 -0.000018463 0.000184689 0.000127011 16 1 -0.000075959 0.000039554 -0.000064916 17 6 0.000128096 -0.000476097 0.000049203 18 6 -0.000129846 0.000190696 -0.000051677 19 6 0.000716085 -0.000226201 0.000217453 20 6 -0.000384395 -0.000817384 -0.000473338 21 6 0.000222898 0.000585030 0.000329100 22 1 -0.000063831 -0.000112375 -0.000039721 23 1 0.000053287 -0.000115527 0.000008348 24 1 -0.000004851 -0.000028485 -0.000036058 25 6 0.000286451 0.000242546 -0.000018399 26 1 -0.000043673 0.000021234 -0.000009296 27 1 -0.000005497 -0.000103918 0.000074846 28 1 0.000050917 0.000004022 -0.000030754 29 6 0.000038905 0.000038283 0.000054749 30 1 0.000027218 0.000014928 0.000012014 31 1 0.000024455 0.000018769 -0.000055321 32 1 -0.000090605 0.000008274 -0.000009223 33 6 -0.000017774 0.000034672 -0.000097943 34 6 0.000097861 0.000160906 0.000000488 35 6 -0.000031505 0.000118058 0.000107523 36 1 0.000022498 0.000001761 -0.000025891 37 6 -0.000125205 -0.000096625 -0.000059103 38 1 0.000011650 -0.000016751 -0.000000009 39 6 0.000220548 -0.000076348 0.000023813 40 1 -0.000015361 -0.000028137 0.000015604 41 6 -0.000256881 0.000064575 0.000041341 42 6 -0.000045454 -0.000000393 -0.000144858 43 1 0.000012087 -0.000012387 0.000023481 44 1 0.000033095 0.000031628 -0.000032817 45 1 0.000010437 -0.000078627 0.000077941 46 6 0.000271128 0.000008073 0.000043804 47 1 -0.000033510 0.000038945 -0.000064384 48 1 -0.000061657 0.000049528 -0.000013505 49 1 -0.000057992 -0.000058453 -0.000024606 50 6 0.000337732 0.000093255 0.000687244 51 53 0.000118065 -0.000021076 0.000052011 52 53 -0.000200949 0.000033695 0.000193167 53 53 -0.000136164 -0.000258660 0.000137669 54 53 -0.000122115 -0.000041609 0.000044811 55 7 -0.000096331 -0.000086677 0.000808439 56 7 -0.000188780 0.000191304 -0.000645784 57 7 -0.000553914 0.000039310 -0.000790086 58 7 -0.001020166 -0.000238441 -0.001099523 59 6 0.000078409 -0.000285845 0.000000141 60 1 -0.000207790 0.000244369 -0.000150985 61 1 0.000087098 0.000049241 0.000037670 62 1 -0.000082767 -0.000024677 0.000098019 63 6 0.000559813 -0.000562877 0.000542096 64 6 0.000125898 0.000935227 -0.000242517 65 6 0.000601228 0.000239561 0.000074550 66 6 0.000027740 -0.000080791 0.000066905 67 1 -0.000055178 -0.000126793 0.000009383 68 6 0.000145462 -0.000097274 -0.000061149 69 1 0.000039404 -0.000074752 0.000008631 70 6 -0.000052075 0.000097441 -0.000037058 71 1 -0.000001987 0.000067077 -0.000029621 72 6 -0.000230449 0.000229664 0.000083939 73 6 -0.000023612 -0.000131940 -0.000106598 74 1 0.000137432 -0.000066920 0.000116069 75 1 -0.000004306 0.000033970 0.000093681 76 1 0.000034737 0.000060932 -0.000057711 77 1 0.000005772 -0.000346445 0.000036533 78 1 -0.000331968 -0.000254164 0.000120844 79 1 -0.000044772 -0.000211461 -0.000094111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099523 RMS 0.000246526 Leave Link 716 at Sun Oct 29 08:41:08 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857503 RMS 0.000177028 Search for a local minimum. Step number 46 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17703D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 DE= -2.89D-05 DEPred=-2.09D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.8541D+00 9.1172D-01 Trust test= 1.39D+00 RLast= 3.04D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 ITU= 0 0 -1 1 -1 0 Eigenvalues --- 0.00000 0.00078 0.00222 0.00271 0.00312 Eigenvalues --- 0.00330 0.00413 0.00799 0.00941 0.01005 Eigenvalues --- 0.01100 0.01463 0.01491 0.01499 0.01533 Eigenvalues --- 0.01549 0.01578 0.01644 0.01662 0.01715 Eigenvalues --- 0.01751 0.01776 0.01826 0.01841 0.01915 Eigenvalues --- 0.01929 0.01980 0.01994 0.02021 0.02037 Eigenvalues --- 0.02057 0.02087 0.02103 0.02104 0.02108 Eigenvalues --- 0.02125 0.02130 0.02138 0.02147 0.02153 Eigenvalues --- 0.02160 0.02195 0.02249 0.02280 0.02318 Eigenvalues --- 0.02386 0.02435 0.02954 0.03466 0.04300 Eigenvalues --- 0.04325 0.04973 0.05054 0.05220 0.05253 Eigenvalues --- 0.05300 0.05661 0.05760 0.05787 0.05811 Eigenvalues --- 0.05946 0.06143 0.06284 0.06780 0.07083 Eigenvalues --- 0.07106 0.07142 0.07267 0.07327 0.07361 Eigenvalues --- 0.07406 0.07455 0.07801 0.08111 0.08429 Eigenvalues --- 0.08755 0.08875 0.09031 0.09094 0.10004 Eigenvalues --- 0.11802 0.13162 0.13242 0.14107 0.14644 Eigenvalues --- 0.14753 0.15511 0.15786 0.15874 0.15941 Eigenvalues --- 0.15957 0.15979 0.15986 0.15988 0.15991 Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16012 Eigenvalues --- 0.16015 0.16026 0.16039 0.16046 0.16060 Eigenvalues --- 0.16086 0.16091 0.16123 0.16166 0.16213 Eigenvalues --- 0.16281 0.16597 0.17167 0.18543 0.19305 Eigenvalues --- 0.19778 0.20345 0.21979 0.22028 0.22085 Eigenvalues --- 0.22119 0.22236 0.22897 0.23416 0.23452 Eigenvalues --- 0.23603 0.23640 0.23943 0.24606 0.24715 Eigenvalues --- 0.24957 0.25025 0.25118 0.25151 0.25378 Eigenvalues --- 0.25599 0.25937 0.26748 0.28164 0.28559 Eigenvalues --- 0.28943 0.29437 0.31331 0.32030 0.32178 Eigenvalues --- 0.32500 0.32847 0.32953 0.32989 0.33098 Eigenvalues --- 0.33238 0.33323 0.33380 0.33429 0.33552 Eigenvalues --- 0.33651 0.33738 0.33835 0.33904 0.33932 Eigenvalues --- 0.33951 0.33971 0.33988 0.34019 0.34031 Eigenvalues --- 0.34061 0.34065 0.34080 0.34163 0.34259 Eigenvalues --- 0.34356 0.34635 0.34733 0.34818 0.34819 Eigenvalues --- 0.34823 0.34838 0.34944 0.34971 0.34975 Eigenvalues --- 0.34991 0.35045 0.35076 0.35331 0.35604 Eigenvalues --- 0.36999 0.37279 0.37694 0.38090 0.39332 Eigenvalues --- 0.39769 0.40160 0.40464 0.40699 0.40811 Eigenvalues --- 0.41188 0.41351 0.41602 0.41794 0.42407 Eigenvalues --- 0.42560 0.42802 0.42870 0.44853 0.45199 Eigenvalues --- 0.45249 0.45277 0.45370 0.46005 0.46289 Eigenvalues --- 0.46452 0.46628 0.49643 0.49927 0.50136 Eigenvalues --- 0.54501 0.55750 0.62519 0.72232 2.34754 Eigenvalues --- 10.70454 Eigenvalue 1 is 6.19D-08 Eigenvector: D166 D168 D169 D167 D171 1 -0.34406 -0.33683 -0.32698 -0.32187 -0.31975 D170 D137 D139 D138 D134 1 -0.30479 -0.14803 -0.14702 -0.14324 -0.14109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.43861686D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.89D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2768476723D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.51D-08 Info= 0 Equed=N FErr= 6.92D-09 BErr= 4.90D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.95D-08 Info= 0 Equed=N FErr= 4.88D-09 BErr= 4.39D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.14D-08 Info= 0 Equed=N FErr= 4.79D-09 BErr= 4.27D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.71D-08 Info= 0 Equed=N FErr= 3.76D-09 BErr= 4.12D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.26D-08 Info= 0 Equed=N FErr= 3.26D-09 BErr= 5.02D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.48D-08 Info= 0 Equed=N FErr= 2.79D-09 BErr= 4.04D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.39D-08 Info= 0 Equed=N FErr= 2.12D-09 BErr= 4.24D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 9.41D-08 Info= 0 Equed=N FErr= 1.40D-09 BErr= 3.33D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 1.44D-07 Info= 0 Equed=N FErr= 1.10D-09 BErr= 3.87D-17 DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2029.28287084 -2029.28287700 -2029.28288249 -2029.28290756 -2029.28291311 Energies = -2029.28292107 -2029.28293002 -2029.28293591 -2029.28295056 -2029.28297947 Point number 1 has energy -0.2029282871D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2029.28287700 -2029.28288249 -2029.28290756 -2029.28291311 -2029.28292107 Energies = -2029.28293002 -2029.28293591 -2029.28295056 -2029.28297947 Point number 1 has energy -0.2029282877D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2029.28288249 -2029.28290756 -2029.28291311 -2029.28292107 -2029.28293002 Energies = -2029.28293591 -2029.28295056 -2029.28297947 Point number 1 has energy -0.2029282882D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2029.28290756 -2029.28291311 -2029.28292107 -2029.28293002 -2029.28293591 Energies = -2029.28295056 -2029.28297947 Point number 1 has energy -0.2029282908D+04 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = -2029.28291311 -2029.28292107 -2029.28293002 -2029.28293591 -2029.28295056 Energies = -2029.28297947 Point number 1 has energy -0.2029282913D+04 and has been removed IWarn = 0 DidBck=T Rises=F En-DIIS coefs: 0.77217 0.00000 0.00000 0.00000 0.22783 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04797865 RMS(Int)= 0.00238892 Iteration 2 RMS(Cart)= 0.00250334 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 ITry= 1 IFail=0 DXMaxC= 3.56D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74764 0.00008 0.00028 -0.00056 -0.00028 4.74736 R2 4.74083 0.00016 0.00025 -0.00020 0.00006 4.74089 R3 3.63894 -0.00053 -0.00116 0.00039 -0.00077 3.63817 R4 3.61009 0.00034 0.00076 -0.00101 -0.00026 3.60983 R5 4.73198 0.00004 0.00028 -0.00049 -0.00021 4.73177 R6 4.74997 0.00003 -0.00026 0.00129 0.00103 4.75100 R7 3.67168 -0.00061 -0.00290 0.01089 0.00799 3.67967 R8 3.61336 -0.00017 0.00029 0.00015 0.00044 3.61380 R9 2.62240 -0.00004 -0.00003 -0.00002 -0.00005 2.62235 R10 2.70921 -0.00002 0.00039 -0.00135 -0.00096 2.70826 R11 2.68504 0.00005 0.00024 -0.00082 -0.00057 2.68447 R12 2.04606 0.00006 0.00002 -0.00030 -0.00027 2.04579 R13 2.65365 0.00025 0.00011 -0.00027 -0.00015 2.65350 R14 2.05043 0.00002 0.00002 -0.00007 -0.00006 2.05037 R15 2.59112 0.00002 -0.00020 0.00066 0.00046 2.59158 R16 2.05128 0.00002 0.00001 -0.00000 0.00001 2.05129 R17 2.67928 0.00019 0.00021 -0.00106 -0.00086 2.67843 R18 2.67938 0.00005 -0.00004 0.00017 0.00013 2.67950 R19 2.73362 -0.00033 -0.00000 -0.00025 -0.00025 2.73336 R20 2.05154 0.00001 -0.00001 0.00007 0.00006 2.05160 R21 2.58998 0.00020 0.00003 -0.00032 -0.00029 2.58969 R22 2.05030 0.00003 0.00002 -0.00008 -0.00006 2.05024 R23 2.65501 0.00005 -0.00013 0.00070 0.00057 2.65558 R24 2.04828 0.00004 0.00005 -0.00022 -0.00017 2.04811 R25 2.62393 0.00017 0.00028 -0.00149 -0.00121 2.62272 R26 2.71114 -0.00017 0.00007 0.00005 0.00012 2.71126 R27 2.69714 -0.00030 -0.00036 0.00156 0.00120 2.69834 R28 2.91087 0.00015 0.00017 -0.00043 -0.00027 2.91061 R29 2.58291 0.00062 0.00094 -0.00343 -0.00249 2.58042 R30 2.53482 -0.00070 -0.00087 0.00359 0.00271 2.53753 R31 2.92752 -0.00042 -0.00071 0.00249 0.00177 2.92929 R32 2.91767 0.00032 0.00055 -0.00208 -0.00153 2.91614 R33 2.91329 0.00004 -0.00012 0.00109 0.00098 2.91426 R34 2.05674 0.00011 0.00014 -0.00025 -0.00011 2.05662 R35 2.05639 0.00011 0.00012 -0.00046 -0.00034 2.05605 R36 2.06642 0.00003 0.00004 -0.00024 -0.00019 2.06623 R37 2.06799 0.00001 -0.00000 0.00009 0.00008 2.06807 R38 2.06194 0.00008 0.00002 0.00002 0.00005 2.06199 R39 2.06176 -0.00001 -0.00005 0.00005 -0.00000 2.06176 R40 2.05773 0.00002 0.00001 0.00018 0.00020 2.05793 R41 2.06336 -0.00004 -0.00001 -0.00014 -0.00015 2.06322 R42 2.06577 0.00000 0.00003 -0.00030 -0.00027 2.06550 R43 2.66644 0.00009 0.00017 -0.00034 -0.00017 2.66627 R44 2.65758 -0.00000 -0.00001 0.00006 0.00005 2.65762 R45 2.69529 -0.00005 0.00002 -0.00007 -0.00005 2.69524 R46 2.64030 -0.00005 -0.00002 -0.00002 -0.00004 2.64026 R47 2.85086 -0.00007 0.00001 -0.00030 -0.00029 2.85057 R48 2.05233 0.00002 0.00003 -0.00014 -0.00010 2.05222 R49 2.63323 0.00012 0.00005 -0.00022 -0.00017 2.63307 R50 2.05158 0.00002 0.00001 -0.00003 -0.00002 2.05156 R51 2.62758 -0.00008 -0.00013 0.00038 0.00025 2.62783 R52 2.05316 0.00002 0.00003 -0.00011 -0.00009 2.05308 R53 2.64586 0.00015 0.00011 -0.00041 -0.00029 2.64557 R54 2.84854 -0.00013 -0.00014 0.00020 0.00006 2.84860 R55 2.06384 -0.00002 -0.00039 0.00159 0.00120 2.06504 R56 2.06457 0.00004 0.00009 -0.00037 -0.00028 2.06429 R57 2.06876 0.00007 0.00016 -0.00061 -0.00044 2.06832 R58 2.06773 0.00005 0.00019 -0.00072 -0.00053 2.06720 R59 2.05486 0.00007 0.00004 -0.00048 -0.00044 2.05442 R60 2.06863 0.00004 -0.00004 0.00022 0.00018 2.06880 R61 2.56253 0.00020 0.00072 -0.00194 -0.00123 2.56130 R62 2.52050 0.00022 0.00013 -0.00128 -0.00115 2.51935 R63 2.82648 -0.00002 -0.00032 0.00136 0.00104 2.82752 R64 2.69561 -0.00019 0.00020 -0.00059 -0.00039 2.69522 R65 2.06060 0.00019 -0.00020 0.00107 0.00087 2.06147 R66 2.05754 0.00010 -0.00003 0.00018 0.00015 2.05769 R67 2.06601 0.00004 0.00058 -0.00280 -0.00222 2.06378 R68 2.65885 -0.00006 -0.00059 0.00225 0.00166 2.66051 R69 2.66610 0.00008 0.00037 -0.00176 -0.00140 2.66470 R70 2.84416 0.00037 0.00016 -0.00063 -0.00047 2.84369 R71 2.64406 0.00012 0.00040 -0.00169 -0.00129 2.64277 R72 2.06501 0.00030 0.00020 -0.00030 -0.00010 2.06491 R73 2.05825 -0.00042 -0.00044 0.00152 0.00108 2.05933 R74 2.07003 0.00016 0.00012 -0.00056 -0.00044 2.06959 R75 2.05243 0.00011 0.00008 -0.00028 -0.00020 2.05223 R76 2.62927 -0.00008 -0.00027 0.00131 0.00105 2.63032 R77 2.05161 0.00002 0.00002 -0.00006 -0.00004 2.05157 R78 2.63133 0.00018 0.00032 -0.00161 -0.00128 2.63005 R79 2.05255 0.00002 -0.00001 0.00007 0.00006 2.05261 R80 2.64191 -0.00008 -0.00029 0.00159 0.00129 2.64320 R81 2.85336 -0.00015 -0.00014 0.00041 0.00027 2.85363 R82 2.07178 0.00009 -0.00005 0.00017 0.00012 2.07190 R83 2.06425 0.00002 -0.00003 0.00012 0.00009 2.06435 R84 2.06552 0.00008 0.00026 -0.00097 -0.00070 2.06481 A1 1.97519 -0.00011 -0.00055 0.00172 0.00116 1.97635 A2 1.94310 0.00003 0.00104 -0.00371 -0.00267 1.94043 A3 2.08181 -0.00013 -0.00220 0.00662 0.00442 2.08623 A4 2.16203 -0.00002 0.00077 -0.00369 -0.00293 2.15909 A5 1.97418 0.00027 0.00080 -0.00085 -0.00005 1.97413 A6 1.22062 -0.00000 0.00015 -0.00007 0.00009 1.22071 A7 1.97812 0.00018 0.00134 -0.00444 -0.00309 1.97502 A8 2.16970 -0.00002 0.00038 -0.00011 0.00027 2.16997 A9 2.00879 -0.00057 -0.00390 0.01412 0.01023 2.01902 A10 1.93279 0.00013 0.00071 -0.00267 -0.00197 1.93082 A11 2.03735 0.00001 0.00031 -0.00322 -0.00292 2.03443 A12 1.22626 0.00023 0.00054 -0.00211 -0.00158 1.22468 A13 2.09226 -0.00000 -0.00010 0.00034 0.00025 2.09250 A14 2.03923 0.00085 -0.00018 0.00114 0.00096 2.04019 A15 2.14603 -0.00086 0.00038 -0.00205 -0.00167 2.14437 A16 2.06253 0.00011 0.00006 -0.00000 0.00006 2.06259 A17 2.13909 -0.00017 0.00019 -0.00107 -0.00088 2.13820 A18 2.08088 0.00005 -0.00025 0.00107 0.00081 2.08169 A19 2.09027 -0.00004 -0.00003 0.00014 0.00010 2.09037 A20 2.07953 0.00006 -0.00010 0.00065 0.00055 2.08008 A21 2.11281 -0.00002 0.00015 -0.00087 -0.00072 2.11209 A22 2.11081 0.00003 0.00012 -0.00056 -0.00044 2.11037 A23 2.10611 -0.00000 0.00003 -0.00016 -0.00014 2.10597 A24 2.06587 -0.00002 -0.00014 0.00069 0.00055 2.06642 A25 2.06694 0.00018 -0.00044 0.00193 0.00149 2.06844 A26 2.10865 -0.00013 0.00013 -0.00059 -0.00046 2.10819 A27 2.10747 -0.00005 0.00031 -0.00136 -0.00105 2.10643 A28 2.06458 0.00004 0.00006 -0.00013 -0.00007 2.06452 A29 2.10812 -0.00006 -0.00011 0.00031 0.00019 2.10832 A30 2.11046 0.00002 0.00006 -0.00020 -0.00014 2.11032 A31 2.11333 -0.00001 0.00011 -0.00050 -0.00038 2.11295 A32 2.07980 0.00005 -0.00010 0.00073 0.00063 2.08043 A33 2.08971 -0.00004 -0.00000 -0.00026 -0.00026 2.08945 A34 2.07848 0.00000 -0.00007 -0.00021 -0.00028 2.07820 A35 2.13882 -0.00013 0.00024 -0.00118 -0.00094 2.13788 A36 2.06506 0.00013 -0.00017 0.00139 0.00122 2.06628 A37 2.09232 -0.00004 -0.00015 0.00049 0.00034 2.09265 A38 2.02358 0.00078 -0.00009 0.00140 0.00131 2.02489 A39 2.16617 -0.00074 0.00021 -0.00171 -0.00150 2.16466 A40 2.03825 0.00024 -0.00016 0.00079 0.00063 2.03887 A41 2.20547 -0.00047 0.00033 -0.00168 -0.00134 2.20412 A42 2.03923 0.00024 -0.00016 0.00083 0.00066 2.03989 A43 2.17708 0.00055 0.00035 -0.00212 -0.00178 2.17530 A44 2.21033 -0.00051 -0.00052 0.00283 0.00230 2.21263 A45 1.89445 -0.00005 0.00010 -0.00044 -0.00033 1.89412 A46 1.91739 0.00001 -0.00036 0.00165 0.00129 1.91868 A47 1.94319 -0.00005 0.00007 0.00058 0.00066 1.94385 A48 1.93994 -0.00000 -0.00014 -0.00073 -0.00087 1.93907 A49 1.87044 -0.00009 -0.00002 -0.00017 -0.00019 1.87025 A50 1.87644 0.00010 0.00056 -0.00064 -0.00008 1.87636 A51 1.91397 0.00002 -0.00008 -0.00071 -0.00080 1.91317 A52 1.94981 0.00010 0.00005 0.00026 0.00031 1.95012 A53 1.95783 0.00005 0.00010 -0.00066 -0.00056 1.95728 A54 1.88213 0.00003 0.00023 -0.00086 -0.00063 1.88150 A55 1.90563 -0.00008 -0.00020 0.00059 0.00039 1.90602 A56 1.87990 -0.00006 -0.00007 0.00024 0.00017 1.88007 A57 1.88570 -0.00004 -0.00013 0.00044 0.00032 1.88602 A58 1.88790 -0.00004 -0.00026 0.00111 0.00085 1.88875 A59 1.94629 -0.00016 -0.00026 0.00087 0.00061 1.94690 A60 1.96027 0.00012 0.00012 0.00003 0.00014 1.96041 A61 1.87781 0.00008 0.00023 -0.00097 -0.00074 1.87707 A62 1.88018 -0.00003 0.00009 -0.00060 -0.00051 1.87967 A63 1.90828 0.00002 0.00009 -0.00052 -0.00042 1.90785 A64 1.96948 -0.00005 -0.00005 -0.00096 -0.00101 1.96847 A65 1.94085 0.00003 -0.00006 0.00129 0.00123 1.94208 A66 1.89245 0.00011 0.00025 -0.00046 -0.00022 1.89223 A67 1.89516 0.00001 0.00013 -0.00142 -0.00129 1.89387 A68 1.88370 -0.00002 0.00001 0.00033 0.00033 1.88403 A69 1.87928 -0.00008 -0.00028 0.00132 0.00104 1.88032 A70 2.11754 0.00004 -0.00002 -0.00013 -0.00015 2.11739 A71 2.05461 -0.00013 0.00023 -0.00121 -0.00098 2.05363 A72 2.10648 0.00009 -0.00028 0.00173 0.00145 2.10792 A73 2.06620 -0.00003 -0.00009 0.00050 0.00040 2.06660 A74 2.12080 0.00005 0.00088 -0.00377 -0.00289 2.11790 A75 2.09502 -0.00002 -0.00084 0.00347 0.00263 2.09765 A76 2.07576 0.00000 -0.00006 0.00029 0.00023 2.07599 A77 2.11153 0.00001 0.00015 -0.00067 -0.00052 2.11100 A78 2.09577 -0.00002 -0.00010 0.00040 0.00030 2.09607 A79 2.09618 -0.00001 -0.00001 0.00004 0.00003 2.09621 A80 2.08974 0.00002 -0.00006 0.00026 0.00020 2.08994 A81 2.09714 -0.00001 0.00006 -0.00031 -0.00024 2.09690 A82 2.09528 0.00001 0.00008 -0.00045 -0.00037 2.09492 A83 2.11629 0.00000 0.00000 0.00006 0.00006 2.11635 A84 2.07161 -0.00001 -0.00008 0.00038 0.00030 2.07191 A85 2.06234 -0.00004 0.00009 -0.00034 -0.00025 2.06209 A86 2.14041 0.00003 0.00010 -0.00054 -0.00044 2.13997 A87 2.08043 0.00002 -0.00019 0.00086 0.00067 2.08109 A88 1.96986 0.00004 0.00042 -0.00143 -0.00102 1.96884 A89 1.92934 0.00002 0.00017 -0.00048 -0.00031 1.92903 A90 1.93612 -0.00010 -0.00077 0.00271 0.00194 1.93806 A91 1.88527 -0.00002 0.00029 -0.00152 -0.00122 1.88404 A92 1.85765 0.00004 0.00007 -0.00025 -0.00017 1.85747 A93 1.88187 0.00002 -0.00020 0.00099 0.00080 1.88266 A94 1.93586 -0.00002 -0.00014 0.00070 0.00056 1.93641 A95 1.96916 0.00000 -0.00011 -0.00017 -0.00027 1.96889 A96 1.92528 0.00010 0.00048 -0.00119 -0.00071 1.92457 A97 1.88143 -0.00004 -0.00055 0.00212 0.00157 1.88300 A98 1.87776 -0.00003 -0.00032 0.00117 0.00085 1.87861 A99 1.87074 -0.00002 0.00063 -0.00260 -0.00198 1.86877 A100 1.93952 -0.00008 -0.00044 0.00197 0.00152 1.94104 A101 2.17096 0.00021 0.00015 -0.00132 -0.00117 2.16979 A102 2.17174 -0.00013 0.00020 -0.00021 -0.00002 2.17172 A103 2.18628 0.00021 0.00032 0.00061 0.00090 2.18718 A104 1.57068 0.00001 -0.00002 0.00099 0.00097 1.57165 A105 2.13291 -0.00007 -0.00144 0.00793 0.00647 2.13939 A106 1.59556 0.00004 -0.00027 -0.00042 -0.00069 1.59487 A107 2.40032 0.00014 -0.00011 0.00389 0.00378 2.40410 A108 2.28605 -0.00018 0.00059 -0.00439 -0.00381 2.28224 A109 2.28396 0.00005 -0.00071 0.00312 0.00240 2.28637 A110 1.53843 0.00000 0.00060 -0.00247 -0.00187 1.53656 A111 2.07044 0.00018 0.00126 -0.00692 -0.00566 2.06479 A112 1.57242 -0.00017 -0.00048 0.00151 0.00104 1.57346 A113 2.52173 0.00081 0.00143 -0.00082 0.00062 2.52234 A114 2.17806 -0.00061 -0.00055 -0.00128 -0.00182 2.17624 A115 1.94878 -0.00034 -0.00040 0.00139 0.00098 1.94977 A116 1.93334 0.00003 0.00087 -0.00415 -0.00328 1.93005 A117 1.88029 0.00021 -0.00152 0.00738 0.00586 1.88615 A118 1.91414 0.00003 0.00227 -0.01085 -0.00859 1.90555 A119 1.87643 0.00010 0.00003 0.00020 0.00023 1.87666 A120 1.90937 -0.00002 -0.00142 0.00672 0.00529 1.91467 A121 2.09142 0.00007 0.00123 -0.00434 -0.00312 2.08831 A122 2.07299 -0.00024 -0.00148 0.00547 0.00399 2.07698 A123 2.11765 0.00017 0.00024 -0.00104 -0.00080 2.11685 A124 2.12310 0.00082 0.00122 -0.00339 -0.00216 2.12094 A125 2.06377 -0.00016 -0.00030 0.00096 0.00066 2.06444 A126 2.09563 -0.00066 -0.00091 0.00228 0.00137 2.09701 A127 1.93507 0.00001 -0.00027 0.00153 0.00126 1.93633 A128 1.96098 -0.00005 -0.00004 0.00059 0.00054 1.96153 A129 1.92881 0.00004 0.00024 -0.00269 -0.00246 1.92635 A130 1.88665 0.00005 0.00041 -0.00125 -0.00084 1.88581 A131 1.88186 -0.00015 -0.00049 0.00155 0.00106 1.88292 A132 1.86732 0.00010 0.00016 0.00030 0.00045 1.86777 A133 2.07199 0.00005 0.00003 -0.00008 -0.00005 2.07194 A134 2.11513 0.00004 0.00019 -0.00051 -0.00032 2.11481 A135 2.09605 -0.00009 -0.00022 0.00059 0.00037 2.09642 A136 2.09763 -0.00012 -0.00021 0.00076 0.00055 2.09818 A137 2.08998 0.00007 0.00011 -0.00064 -0.00054 2.08944 A138 2.09541 0.00005 0.00011 -0.00019 -0.00007 2.09534 A139 2.09450 0.00012 0.00027 -0.00071 -0.00045 2.09406 A140 2.11274 -0.00010 -0.00031 0.00112 0.00080 2.11354 A141 2.07587 -0.00002 0.00005 -0.00040 -0.00035 2.07551 A142 2.06513 -0.00002 0.00016 -0.00051 -0.00036 2.06477 A143 2.12812 -0.00015 -0.00098 0.00423 0.00325 2.13137 A144 2.08928 0.00018 0.00086 -0.00390 -0.00304 2.08624 A145 1.97089 -0.00029 -0.00080 0.00336 0.00256 1.97345 A146 1.92343 0.00006 0.00047 -0.00198 -0.00151 1.92191 A147 1.94547 0.00011 -0.00018 0.00102 0.00084 1.94630 A148 1.86608 0.00005 0.00054 -0.00236 -0.00182 1.86426 A149 1.87082 0.00005 -0.00053 0.00191 0.00138 1.87220 A150 1.88310 0.00003 0.00056 -0.00223 -0.00167 1.88142 D1 -0.31791 -0.00015 -0.00107 -0.00347 -0.00455 -0.32246 D2 1.96401 -0.00010 -0.00287 0.00866 0.00579 1.96980 D3 2.13318 -0.00033 0.00061 -0.01120 -0.01059 2.12260 D4 -1.86808 -0.00028 -0.00118 0.00093 -0.00025 -1.86833 D5 -2.31811 0.00000 0.00153 -0.01154 -0.01001 -2.32811 D6 -0.03619 0.00005 -0.00026 0.00059 0.00033 -0.03586 D7 -1.77546 -0.00010 -0.00152 0.00526 0.00373 -1.77173 D8 1.41926 -0.00009 -0.00734 0.02475 0.01743 1.43669 D9 2.11898 -0.00010 0.00104 -0.00464 -0.00361 2.11537 D10 -0.96949 -0.00010 -0.00478 0.01486 0.01009 -0.95940 D11 0.03689 -0.00003 0.00029 -0.00070 -0.00041 0.03648 D12 -3.05158 -0.00003 -0.00553 0.01879 0.01329 -3.03829 D13 2.11869 0.00014 0.00367 -0.01070 -0.00703 2.11166 D14 -1.94289 0.00044 0.00571 -0.02150 -0.01579 -1.95869 D15 -0.33302 -0.00037 -0.00052 0.00184 0.00133 -0.33170 D16 1.88858 -0.00007 0.00152 -0.00896 -0.00744 1.88114 D17 -2.28835 -0.00041 -0.00084 0.00530 0.00447 -2.28388 D18 -0.06675 -0.00012 0.00120 -0.00550 -0.00429 -0.07104 D19 2.15451 0.00026 -0.00003 0.00266 0.00264 2.15715 D20 -1.16320 0.00032 0.00317 -0.00201 0.00115 -1.16204 D21 -1.74589 -0.00012 -0.00218 0.00874 0.00656 -1.73933 D22 1.21959 -0.00006 0.00101 0.00407 0.00508 1.22467 D23 0.06783 0.00012 -0.00121 0.00557 0.00436 0.07218 D24 3.03331 0.00018 0.00198 0.00090 0.00287 3.03618 D25 3.02954 -0.00009 -0.00044 0.00059 0.00015 3.02969 D26 -0.07175 -0.00010 -0.00040 0.00097 0.00057 -0.07118 D27 -0.00120 0.00002 -0.00159 0.00623 0.00465 0.00344 D28 -3.10249 0.00000 -0.00155 0.00661 0.00507 -3.09743 D29 0.02762 0.00004 0.00078 -0.00331 -0.00253 0.02509 D30 -3.08939 0.00024 0.00030 -0.00025 0.00005 -3.08934 D31 3.05130 0.00005 0.00196 -0.00909 -0.00713 3.04418 D32 -0.06571 0.00025 0.00148 -0.00603 -0.00454 -0.07025 D33 1.30473 0.00042 -0.00108 0.00489 0.00381 1.30854 D34 -0.72752 0.00025 0.00019 -0.00609 -0.00591 -0.73343 D35 -1.72230 0.00047 -0.00223 0.01055 0.00832 -1.71398 D36 2.52864 0.00030 -0.00096 -0.00044 -0.00140 2.52724 D37 -3.12230 0.00006 0.00037 -0.00109 -0.00072 -3.12301 D38 0.05538 0.00007 -0.00019 0.00146 0.00127 0.05665 D39 0.06001 0.00004 0.00040 -0.00068 -0.00028 0.05973 D40 -3.04550 0.00005 -0.00016 0.00187 0.00171 -3.04379 D41 3.11597 -0.00004 0.00056 -0.00261 -0.00205 3.11391 D42 0.00495 0.00003 0.00037 -0.00133 -0.00096 0.00399 D43 0.01094 -0.00003 -0.00001 -0.00005 -0.00006 0.01089 D44 -3.10008 0.00004 -0.00020 0.00123 0.00103 -3.09904 D45 3.07837 -0.00015 0.00028 -0.00265 -0.00238 3.07599 D46 -0.04698 -0.00009 0.00005 -0.00119 -0.00114 -0.04813 D47 -0.03343 -0.00008 0.00008 -0.00138 -0.00129 -0.03472 D48 3.12441 -0.00002 -0.00014 0.00008 -0.00006 3.12435 D49 0.01350 0.00008 -0.00034 0.00233 0.00199 0.01550 D50 -3.12151 0.00013 -0.00083 0.00508 0.00425 -3.11725 D51 3.13886 0.00002 -0.00011 0.00088 0.00077 3.13963 D52 0.00385 0.00007 -0.00061 0.00363 0.00303 0.00688 D53 0.02998 0.00006 -0.00062 0.00349 0.00287 0.03285 D54 -3.13379 -0.00013 -0.00018 0.00069 0.00051 -3.13328 D55 -3.09498 0.00012 -0.00085 0.00495 0.00410 -3.09088 D56 0.02443 -0.00007 -0.00041 0.00215 0.00174 0.02617 D57 -3.14062 -0.00005 0.00033 -0.00225 -0.00192 3.14064 D58 -0.02708 -0.00001 0.00053 -0.00328 -0.00275 -0.02983 D59 0.00773 0.00001 -0.00017 0.00057 0.00040 0.00813 D60 3.12127 0.00005 0.00003 -0.00045 -0.00043 3.12084 D61 -3.07518 0.00000 0.00062 -0.00313 -0.00252 -3.07769 D62 0.02189 -0.00005 0.00061 -0.00313 -0.00253 0.01937 D63 0.03875 0.00004 0.00081 -0.00414 -0.00333 0.03541 D64 3.13582 -0.00001 0.00081 -0.00415 -0.00334 3.13247 D65 0.00738 0.00004 -0.00165 0.00906 0.00741 0.01479 D66 -3.08528 -0.00003 -0.00106 0.00522 0.00415 -3.08112 D67 3.10477 -0.00001 -0.00166 0.00902 0.00737 3.11214 D68 0.01212 -0.00008 -0.00106 0.00517 0.00411 0.01622 D69 3.08741 -0.00018 0.00197 -0.01134 -0.00937 3.07805 D70 -0.02959 0.00002 0.00150 -0.00828 -0.00678 -0.03637 D71 -0.10733 -0.00006 0.00132 -0.00706 -0.00574 -0.11307 D72 3.05885 0.00014 0.00084 -0.00400 -0.00316 3.05569 D73 1.18426 -0.00010 0.00376 -0.01665 -0.01289 1.17137 D74 -0.82377 -0.00038 0.00194 -0.00731 -0.00537 -0.82914 D75 -1.90608 -0.00020 0.00439 -0.02075 -0.01636 -1.92244 D76 2.36907 -0.00048 0.00257 -0.01141 -0.00884 2.36024 D77 -2.26467 -0.00011 -0.00127 -0.00005 -0.00133 -2.26600 D78 1.94933 0.00002 -0.00106 -0.00126 -0.00233 1.94700 D79 -0.19007 0.00002 -0.00090 -0.00024 -0.00115 -0.19122 D80 0.81514 -0.00012 -0.00291 0.00630 0.00339 0.81853 D81 -1.25405 0.00001 -0.00270 0.00509 0.00239 -1.25166 D82 2.88975 0.00002 -0.00254 0.00611 0.00357 2.89331 D83 3.14039 -0.00008 -0.00101 0.00456 0.00355 -3.13924 D84 -0.82112 0.00018 -0.00144 0.01087 0.00944 -0.81168 D85 0.05107 -0.00005 0.00040 -0.00093 -0.00053 0.05055 D86 2.37274 0.00020 -0.00003 0.00538 0.00536 2.37810 D87 -3.13955 0.00005 0.00103 -0.00451 -0.00349 3.14014 D88 -0.04547 0.00006 0.00622 -0.02156 -0.01530 -0.06077 D89 -0.05150 0.00006 -0.00038 0.00092 0.00054 -0.05096 D90 3.04258 0.00008 0.00481 -0.01613 -0.01127 3.03131 D91 0.95122 0.00007 -0.00039 0.00199 0.00160 0.95282 D92 -1.19513 0.00007 -0.00024 0.00151 0.00126 -1.19387 D93 3.01373 0.00006 -0.00030 0.00190 0.00161 3.01533 D94 3.06474 -0.00004 -0.00052 0.00355 0.00303 3.06777 D95 0.91839 -0.00004 -0.00038 0.00307 0.00269 0.92108 D96 -1.15594 -0.00004 -0.00043 0.00346 0.00303 -1.15291 D97 -1.16202 -0.00000 -0.00034 0.00230 0.00196 -1.16006 D98 2.97482 -0.00000 -0.00020 0.00181 0.00162 2.97644 D99 0.90049 -0.00001 -0.00025 0.00221 0.00196 0.90245 D100 3.11888 -0.00002 -0.00140 0.01136 0.00996 3.12884 D101 1.05737 -0.00001 -0.00137 0.01135 0.00998 1.06735 D102 -1.09162 -0.00001 -0.00139 0.01135 0.00996 -1.08165 D103 1.02174 0.00004 -0.00099 0.00911 0.00812 1.02986 D104 -1.03977 0.00005 -0.00096 0.00910 0.00814 -1.03163 D105 3.09443 0.00006 -0.00098 0.00910 0.00812 3.10255 D106 -1.01004 -0.00004 -0.00159 0.01033 0.00874 -1.00130 D107 -3.07155 -0.00003 -0.00156 0.01032 0.00876 -3.06279 D108 1.06265 -0.00003 -0.00158 0.01032 0.00874 1.07139 D109 1.21702 -0.00004 -0.00202 0.01797 0.01595 1.23296 D110 -0.91752 -0.00004 -0.00211 0.01956 0.01745 -0.90007 D111 -2.98047 -0.00003 -0.00188 0.01747 0.01559 -2.96488 D112 -2.96715 0.00004 -0.00220 0.01916 0.01696 -2.95019 D113 1.18150 0.00004 -0.00229 0.02075 0.01846 1.19996 D114 -0.88145 0.00005 -0.00206 0.01866 0.01660 -0.86485 D115 -0.93916 0.00000 -0.00196 0.01823 0.01626 -0.92290 D116 -3.07370 0.00000 -0.00205 0.01982 0.01777 -3.05593 D117 1.14654 0.00002 -0.00182 0.01773 0.01591 1.16244 D118 0.07917 -0.00003 -0.00073 0.00316 0.00244 0.08160 D119 -3.01047 -0.00002 0.00054 -0.00133 -0.00078 -3.01125 D120 3.11905 0.00000 -0.00149 0.00757 0.00607 3.12512 D121 0.02941 0.00001 -0.00022 0.00308 0.00285 0.03227 D122 -0.07409 0.00005 0.00163 -0.00655 -0.00491 -0.07901 D123 3.06360 0.00007 0.00355 -0.01342 -0.00987 3.05374 D124 -3.11097 0.00003 0.00239 -0.01091 -0.00852 -3.11949 D125 0.02672 0.00005 0.00431 -0.01778 -0.01347 0.01325 D126 -1.55151 -0.00003 0.00174 -0.00899 -0.00725 -1.55876 D127 1.66045 -0.00003 -0.00595 0.01658 0.01063 1.67108 D128 1.48905 0.00000 0.00100 -0.00473 -0.00373 1.48531 D129 -1.58217 -0.00000 -0.00670 0.02084 0.01415 -1.56803 D130 3.12653 -0.00000 -0.00029 0.00112 0.00083 3.12735 D131 -0.03220 -0.00000 -0.00055 0.00200 0.00146 -0.03075 D132 -0.06623 -0.00001 -0.00148 0.00532 0.00384 -0.06239 D133 3.05823 -0.00001 -0.00174 0.00620 0.00447 3.06269 D134 -0.89224 0.00003 0.02240 -0.09631 -0.07391 -0.96614 D135 -3.00581 0.00002 0.02161 -0.09302 -0.07140 -3.07721 D136 1.19071 0.00004 0.02224 -0.09570 -0.07346 1.11725 D137 2.30216 0.00004 0.02367 -0.10078 -0.07711 2.22504 D138 0.18858 0.00002 0.02288 -0.09749 -0.07461 0.11397 D139 -1.89809 0.00005 0.02351 -0.10017 -0.07666 -1.97475 D140 3.14045 0.00001 0.00069 -0.00264 -0.00195 3.13850 D141 -0.01796 0.00002 0.00086 -0.00358 -0.00272 -0.02068 D142 -0.01847 0.00001 0.00043 -0.00175 -0.00131 -0.01979 D143 3.10631 0.00002 0.00060 -0.00269 -0.00209 3.10422 D144 -3.11606 -0.00001 -0.00028 0.00126 0.00098 -3.11508 D145 0.02316 0.00000 0.00010 -0.00000 0.00010 0.02326 D146 0.00871 -0.00000 -0.00011 0.00032 0.00020 0.00892 D147 -3.13525 0.00001 0.00027 -0.00095 -0.00068 -3.13593 D148 0.02220 -0.00003 -0.00132 0.00497 0.00365 0.02584 D149 -3.11564 -0.00006 -0.00317 0.01160 0.00843 -3.10720 D150 -3.12174 -0.00002 -0.00094 0.00372 0.00278 -3.11896 D151 0.02361 -0.00004 -0.00279 0.01036 0.00756 0.03118 D152 2.25511 -0.00007 -0.02259 0.09003 0.06744 2.32255 D153 0.14228 -0.00000 -0.02170 0.08691 0.06521 0.20749 D154 -1.94934 -0.00005 -0.02276 0.09116 0.06840 -1.88094 D155 -0.89042 -0.00004 -0.02065 0.08308 0.06243 -0.82799 D156 -3.00325 0.00002 -0.01976 0.07996 0.06020 -2.94305 D157 1.18832 -0.00003 -0.02082 0.08422 0.06339 1.25171 D158 0.09663 0.00016 -0.00174 0.00803 0.00629 0.10292 D159 2.48293 0.00033 -0.00149 0.00639 0.00491 2.48784 D160 -3.09042 0.00010 -0.00355 0.01834 0.01478 -3.07564 D161 -0.70413 0.00026 -0.00330 0.01670 0.01340 -0.69072 D162 -0.09815 -0.00015 0.00184 -0.00844 -0.00659 -0.10474 D163 -3.11548 -0.00039 -0.00067 -0.00513 -0.00582 -3.12130 D164 3.08893 -0.00010 0.00366 -0.01872 -0.01506 3.07387 D165 0.07160 -0.00034 0.00114 -0.01541 -0.01429 0.05731 D166 2.17255 -0.00016 0.05073 -0.24095 -0.19021 1.98234 D167 0.03369 0.00002 0.04745 -0.22502 -0.17757 -0.14388 D168 -2.05408 -0.00010 0.04961 -0.23535 -0.18573 -2.23981 D169 -1.02046 -0.00023 0.04866 -0.22924 -0.18058 -1.20104 D170 3.12386 -0.00005 0.04538 -0.21331 -0.16794 2.95593 D171 1.03610 -0.00017 0.04754 -0.22364 -0.17610 0.86000 D172 1.44898 -0.00011 -0.00083 -0.00381 -0.00464 1.44434 D173 -1.64236 -0.00014 -0.00067 -0.00573 -0.00641 -1.64877 D174 -1.90761 0.00006 0.00316 -0.00935 -0.00619 -1.91380 D175 1.28424 0.00003 0.00332 -0.01127 -0.00795 1.27628 D176 -0.05334 0.00008 0.00233 -0.01660 -0.01427 -0.06760 D177 3.12779 0.00007 0.00187 -0.01257 -0.01070 3.11709 D178 3.03669 0.00010 0.00212 -0.01444 -0.01232 3.02437 D179 -0.06537 0.00010 0.00165 -0.01041 -0.00875 -0.07412 D180 -3.13087 -0.00006 -0.00149 0.01004 0.00855 -3.12233 D181 0.04951 -0.00013 -0.00279 0.01567 0.01288 0.06239 D182 0.06175 -0.00010 -0.00136 0.00818 0.00682 0.06857 D183 -3.04105 -0.00016 -0.00266 0.01381 0.01115 -3.02989 D184 2.66309 0.00009 0.00025 0.00827 0.00852 2.67162 D185 0.54980 0.00006 -0.00005 0.00838 0.00832 0.55813 D186 -1.53446 -0.00007 -0.00039 0.00945 0.00907 -1.52539 D187 -0.51875 0.00010 0.00074 0.00413 0.00487 -0.51388 D188 -2.63203 0.00007 0.00043 0.00424 0.00467 -2.62736 D189 1.56689 -0.00006 0.00010 0.00531 0.00541 1.57230 D190 -3.12246 -0.00003 -0.00062 0.00322 0.00259 -3.11986 D191 0.02374 -0.00003 -0.00059 0.00418 0.00359 0.02733 D192 0.05803 -0.00007 -0.00113 0.00732 0.00620 0.06422 D193 -3.07896 -0.00007 -0.00109 0.00828 0.00719 -3.07177 D194 -3.14087 0.00001 0.00005 -0.00030 -0.00025 -3.14112 D195 0.02029 -0.00004 -0.00074 0.00406 0.00332 0.02361 D196 0.00539 0.00001 0.00008 0.00068 0.00076 0.00615 D197 -3.11664 -0.00004 -0.00070 0.00504 0.00434 -3.11230 D198 3.10439 0.00005 0.00114 -0.00633 -0.00519 3.09920 D199 -0.02410 0.00004 0.00104 -0.00636 -0.00532 -0.02942 D200 -0.01766 0.00001 0.00036 -0.00199 -0.00163 -0.01929 D201 3.13703 -0.00001 0.00026 -0.00202 -0.00176 3.13527 D202 -0.01624 0.00003 0.00001 0.00027 0.00028 -0.01596 D203 3.08746 0.00009 0.00124 -0.00504 -0.00380 3.08366 D204 3.13832 0.00001 -0.00010 0.00025 0.00015 3.13847 D205 -0.04117 0.00007 0.00114 -0.00507 -0.00393 -0.04510 D206 -1.34776 0.00005 0.02130 -0.09555 -0.07425 -1.42202 D207 2.84988 0.00013 0.02083 -0.09341 -0.07258 2.77730 D208 0.75950 -0.00001 0.01993 -0.08995 -0.07002 0.68948 D209 1.83314 -0.00001 0.02000 -0.08992 -0.06993 1.76322 D210 -0.25240 0.00007 0.01952 -0.08778 -0.06825 -0.32066 D211 -2.34278 -0.00007 0.01862 -0.08432 -0.06570 -2.40847 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.356081 0.001800 NO RMS Displacement 0.048132 0.001200 NO Predicted change in Energy=-2.709883D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:41:08 2023, MaxMem= 1073741824 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.39D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.249080 -0.014274 -1.072668 2 13 0 2.535064 -0.070336 0.929855 3 6 0 -1.215344 2.427533 0.289513 4 6 0 -2.334087 3.213404 0.527218 5 1 0 -3.276584 2.716425 0.718790 6 6 0 -2.294703 4.616240 0.480337 7 1 0 -3.192706 5.187714 0.690703 8 6 0 -1.127014 5.240808 0.123720 9 1 0 -1.072101 6.322642 0.053546 10 6 0 0.027604 4.484888 -0.199325 11 6 0 1.186141 5.173596 -0.639787 12 1 0 1.149285 6.257016 -0.698962 13 6 0 2.319064 4.487457 -0.991504 14 1 0 3.207619 5.009987 -1.329926 15 6 0 2.335665 3.086951 -0.877090 16 1 0 3.251474 2.551293 -1.098483 17 6 0 1.236043 2.361535 -0.440256 18 6 0 0.018538 3.041677 -0.103262 19 6 0 -2.174037 0.396023 1.251471 20 6 0 -2.112868 0.679401 2.764168 21 6 0 -1.976780 -0.652077 3.546152 22 1 0 -1.126743 -1.237297 3.200626 23 1 0 -2.877985 -1.258441 3.483485 24 1 0 -1.806101 -0.406180 4.597784 25 6 0 -3.401465 1.368747 3.259787 26 1 0 -3.308525 1.533356 4.337714 27 1 0 -4.279446 0.741566 3.097254 28 1 0 -3.559520 2.339910 2.788388 29 6 0 -0.890758 1.551440 3.116672 30 1 0 -0.990124 2.577942 2.766870 31 1 0 0.028121 1.131566 2.702654 32 1 0 -0.785525 1.574966 4.204357 33 6 0 -3.806461 -1.518858 1.169459 34 6 0 -5.179989 -1.205566 1.246833 35 6 0 -6.055145 -2.172661 1.747730 36 1 0 -7.112312 -1.936002 1.823656 37 6 0 -5.591682 -3.430506 2.127830 38 1 0 -6.283437 -4.170662 2.518035 39 6 0 -4.243673 -3.741012 1.985736 40 1 0 -3.881637 -4.728649 2.257505 41 6 0 -3.330179 -2.802342 1.491412 42 6 0 -5.713486 0.113355 0.745564 43 1 0 -5.215782 0.972549 1.201878 44 1 0 -6.783339 0.196366 0.950036 45 1 0 -5.569596 0.210314 -0.335102 46 6 0 -1.887491 -3.201670 1.313961 47 1 0 -1.510981 -3.713491 2.204427 48 1 0 -1.236736 -2.353583 1.116054 49 1 0 -1.785556 -3.889256 0.468182 50 6 0 2.024900 0.284292 -1.320024 51 53 0 -3.639481 1.444817 -2.572321 52 53 0 -1.123362 -1.896972 -2.290098 53 53 0 1.654178 -1.790048 2.522453 54 53 0 4.321134 1.385646 1.935277 55 7 0 -1.402310 1.019532 0.313249 56 7 0 -2.930170 -0.527711 0.636574 57 7 0 1.428952 0.953392 -0.303062 58 7 0 2.830736 -0.673318 -0.860685 59 6 0 1.771141 0.553074 -2.769903 60 1 0 2.655040 0.955815 -3.266439 61 1 0 0.943835 1.250641 -2.890865 62 1 0 1.526426 -0.395568 -3.252489 63 6 0 3.617396 -1.534918 -1.681052 64 6 0 3.276315 -2.896592 -1.788915 65 6 0 2.147787 -3.490612 -0.990141 66 6 0 4.049242 -3.709154 -2.624443 67 1 0 3.779926 -4.756040 -2.728763 68 6 0 5.148686 -3.199297 -3.309037 69 1 0 5.737729 -3.843971 -3.954053 70 6 0 5.507283 -1.864933 -3.142048 71 1 0 6.387492 -1.472636 -3.643205 72 6 0 4.759729 -1.013122 -2.322290 73 6 0 5.222857 0.407889 -2.106467 74 1 0 4.674067 1.135827 -2.715596 75 1 0 6.277790 0.503888 -2.373388 76 1 0 5.113651 0.710736 -1.062318 77 1 0 1.720038 -4.355974 -1.502179 78 1 0 1.346001 -2.775161 -0.808952 79 1 0 2.507756 -3.823369 -0.010796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0541032 0.0341349 0.0329434 Leave Link 202 at Sun Oct 29 08:41:08 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5535.1611291254 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2601942767 Hartrees. Nuclear repulsion after empirical dispersion term = 5534.9009348487 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:41:08 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29229 LenP2D= 85533. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 782 782 786 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:41:11 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:41:11 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007629 -0.002872 -0.000164 Ang= -0.93 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97893501480 Leave Link 401 at Sun Oct 29 08:41:20 2023, MaxMem= 1073741824 cpu: 67.7 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27171903717 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27171903717 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-03 BMatP= 6.23D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 GapD= 0.543 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.11D-04 MaxDP=1.99D-02 OVMax= 1.84D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.11D-04 CP: 1.00D+00 E= -2029.28298322299 Delta-E= -0.011264185824 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28298322299 IErMin= 2 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 6.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.795D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.793D-01 0.108D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=2.57D-03 DE=-1.13D-02 OVMax= 3.51D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 1.06D+00 E= -2029.28306945739 Delta-E= -0.000086234403 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28306945739 IErMin= 2 ErrMin= 2.06D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 5.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.527D-01 0.675D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.526D-01 0.674D+00 0.379D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.38D-03 DE=-8.62D-05 OVMax= 2.57D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.97D-06 CP: 1.00D+00 1.06D+00 6.28D-01 E= -2029.28312600353 Delta-E= -0.000056546131 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28312600353 IErMin= 4 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 5.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.136D+00 0.233D+00 0.642D+00 Coeff: -0.119D-01 0.136D+00 0.233D+00 0.642D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=3.73D-04 DE=-5.65D-05 OVMax= 7.96D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28300181976 Delta-E= 0.000124183764 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28300181976 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=3.73D-04 DE= 1.24D-04 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -2029.28302223803 Delta-E= -0.000020418269 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28302223803 IErMin= 2 ErrMin= 8.42D-05 ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D+00 0.755D+00 Coeff: 0.245D+00 0.755D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=7.28D-04 DE=-2.04D-05 OVMax= 2.35D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.00D+00 E= -2029.28300806945 Delta-E= 0.000014168578 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28302223803 IErMin= 2 ErrMin= 8.42D-05 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 7.36D-06 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.270D-02 0.629D+00 0.369D+00 Coeff-En: 0.000D+00 0.677D+00 0.323D+00 Coeff: 0.121D-02 0.655D+00 0.344D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=4.60D-04 DE= 1.42D-05 OVMax= 1.39D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.01D+00 4.40D-01 E= -2029.28302964856 Delta-E= -0.000021579111 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28302964856 IErMin= 4 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-07 BMatP= 7.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.404D+00 0.204D+00 0.396D+00 Coeff: -0.361D-02 0.404D+00 0.204D+00 0.396D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.62D-05 DE=-2.16D-05 OVMax= 1.58D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 1.01D+00 3.78D-01 4.62D-01 E= -2029.28303010883 Delta-E= -0.000000460264 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28303010883 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-09 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.222D+00 0.110D+00 0.239D+00 0.431D+00 Coeff: -0.225D-02 0.222D+00 0.110D+00 0.239D+00 0.431D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.29D-05 DE=-4.60D-07 OVMax= 2.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.01D+00 3.79D-01 4.69D-01 6.75D-01 E= -2029.28303011652 Delta-E= -0.000000007696 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28303011652 IErMin= 6 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 7.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.963D-01 0.476D-01 0.106D+00 0.227D+00 0.524D+00 Coeff: -0.100D-02 0.963D-01 0.476D-01 0.106D+00 0.227D+00 0.524D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.81D-06 DE=-7.70D-09 OVMax= 3.95D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.01D+00 3.79D-01 4.66D-01 6.86D-01 CP: 9.18D-01 E= -2029.28303011679 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28303011679 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.171D-01 0.837D-02 0.199D-01 0.575D-01 0.322D+00 Coeff-Com: 0.575D+00 Coeff: -0.189D-03 0.171D-01 0.837D-02 0.199D-01 0.575D-01 0.322D+00 Coeff: 0.575D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.00D-06 DE=-2.64D-10 OVMax= 2.06D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.64D-09 CP: 1.00D+00 1.01D+00 3.79D-01 4.67D-01 6.90D-01 CP: 9.48D-01 6.96D-01 E= -2029.28303011686 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28303011686 IErMin= 8 ErrMin= 7.93D-08 ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04-0.242D-02-0.127D-02-0.187D-02 0.631D-02 0.140D+00 Coeff-Com: 0.389D+00 0.470D+00 Coeff: 0.173D-04-0.242D-02-0.127D-02-0.187D-02 0.631D-02 0.140D+00 Coeff: 0.389D+00 0.470D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=4.64D-07 DE=-6.73D-11 OVMax= 8.65D-07 SCF Done: E(RB3LYP) = -2029.28303012 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0225 KE= 1.984611113330D+03 PE=-1.578571911860D+04 EE= 6.236924040301D+03 Leave Link 502 at Sun Oct 29 08:45:02 2023, MaxMem= 1073741824 cpu: 1774.4 elap: 222.3 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29229 LenP2D= 85533. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:45:04 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:45:05 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:46:33 2023, MaxMem= 1073741824 cpu: 708.9 elap: 88.8 (Enter /opt/g16/l716.exe) Dipole =-4.69542656D-01 6.89573957D-01 5.89986102D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000825690 -0.000225934 -0.000406572 2 13 0.001137467 0.001714756 0.001061834 3 6 0.000502721 -0.000034659 -0.000133530 4 6 -0.000230685 -0.000159526 -0.000180543 5 1 0.000189966 -0.000066471 0.000090796 6 6 -0.000166990 0.000335599 0.000134361 7 1 0.000058014 -0.000009776 -0.000078887 8 6 0.000537941 0.000090202 -0.000065758 9 1 -0.000058149 0.000023036 -0.000016067 10 6 -0.000461503 -0.000558953 -0.000012810 11 6 0.000292002 0.000260407 0.000068517 12 1 -0.000019089 0.000004625 -0.000031924 13 6 -0.000232235 -0.000266448 -0.000027414 14 1 -0.000042565 0.000009865 0.000091620 15 6 -0.000088535 0.000599593 0.000078777 16 1 -0.000121290 0.000052685 -0.000243874 17 6 0.000692275 -0.000863151 0.000164766 18 6 -0.000299135 0.000213451 -0.000048813 19 6 0.001244636 -0.000114644 0.000573663 20 6 -0.000860883 -0.001422458 -0.000825315 21 6 0.000282813 0.001016276 0.000578928 22 1 -0.000067340 -0.000132125 -0.000063471 23 1 0.000082982 -0.000206206 -0.000004177 24 1 -0.000016018 -0.000050520 -0.000091802 25 6 0.000668000 0.000351956 -0.000006497 26 1 -0.000111687 -0.000001716 -0.000004406 27 1 -0.000063641 -0.000168014 0.000136185 28 1 0.000055594 0.000036874 -0.000020103 29 6 0.000141870 0.000087695 0.000170965 30 1 0.000033137 -0.000019621 -0.000019389 31 1 0.000027801 -0.000105409 -0.000129445 32 1 -0.000133150 0.000041781 -0.000064933 33 6 0.000245839 0.000151041 -0.000074049 34 6 -0.000092516 0.000216134 0.000044927 35 6 -0.000028456 0.000165771 0.000194150 36 1 0.000050638 0.000005482 -0.000029630 37 6 -0.000115722 -0.000147988 -0.000104085 38 1 0.000021890 -0.000024860 0.000004439 39 6 0.000321304 -0.000130135 0.000060409 40 1 -0.000045901 -0.000040362 0.000038368 41 6 -0.000401390 0.000069064 0.000088345 42 6 -0.000000220 0.000105561 -0.000178367 43 1 -0.000013820 -0.000047800 0.000089719 44 1 0.000087608 0.000048917 -0.000069367 45 1 0.000115354 -0.000136718 0.000065410 46 6 0.000459492 -0.000030351 0.000088676 47 1 -0.000042909 0.000100560 -0.000109603 48 1 -0.000289635 0.000245435 -0.000036543 49 1 -0.000078180 -0.000112488 -0.000035286 50 6 0.001119504 0.000522633 0.001113207 51 53 0.000187303 -0.000059293 0.000098899 52 53 -0.000118265 0.000167400 0.000288690 53 53 -0.000168144 -0.000307662 0.000202708 54 53 -0.000191528 -0.000120458 0.000105104 55 7 -0.000218501 -0.000089187 0.001184393 56 7 -0.000646799 0.000378971 -0.001321625 57 7 -0.001531207 0.000087735 -0.001286946 58 7 -0.001774070 -0.000882200 -0.001644680 59 6 -0.000210025 -0.000875390 0.000107548 60 1 -0.000427135 0.000629288 -0.000503013 61 1 0.000118477 0.000173449 0.000008351 62 1 0.000045377 0.000072832 0.000280233 63 6 0.000796014 -0.000866536 0.000413596 64 6 0.000175496 0.001321637 -0.000293343 65 6 0.001103505 0.000402004 0.000223761 66 6 -0.000082704 -0.000154303 0.000141546 67 1 -0.000078450 -0.000199378 0.000024705 68 6 0.000286964 -0.000244861 -0.000211935 69 1 0.000076143 -0.000124056 0.000011302 70 6 -0.000019891 0.000320333 -0.000080902 71 1 0.000002894 0.000111576 -0.000036599 72 6 -0.000661986 0.000339893 0.000327728 73 6 0.000196295 -0.000038356 -0.000294333 74 1 0.000361636 -0.000269720 0.000423985 75 1 -0.000047394 0.000055785 0.000153301 76 1 0.000031377 0.000066568 -0.000082333 77 1 -0.000069667 -0.000400882 0.000000514 78 1 -0.000632527 -0.000513739 0.000187947 79 1 0.000035301 -0.000374516 -0.000254004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774070 RMS 0.000437883 Leave Link 716 at Sun Oct 29 08:46:33 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314535 RMS 0.000285479 Search for a local minimum. Step number 47 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28548D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 DE= -5.06D-05 DEPred=-2.71D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.8541D+00 1.6232D+00 Trust test= 1.87D+00 RLast= 5.41D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 ITU= -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00001 0.00031 0.00106 0.00262 0.00290 Eigenvalues --- 0.00325 0.00413 0.00428 0.00906 0.01005 Eigenvalues --- 0.01079 0.01475 0.01486 0.01494 0.01534 Eigenvalues --- 0.01550 0.01573 0.01644 0.01664 0.01720 Eigenvalues --- 0.01750 0.01780 0.01829 0.01840 0.01916 Eigenvalues --- 0.01927 0.01933 0.01990 0.02021 0.02040 Eigenvalues --- 0.02062 0.02086 0.02096 0.02103 0.02106 Eigenvalues --- 0.02123 0.02129 0.02133 0.02147 0.02152 Eigenvalues --- 0.02157 0.02171 0.02213 0.02253 0.02283 Eigenvalues --- 0.02364 0.02435 0.02949 0.03375 0.04248 Eigenvalues --- 0.04319 0.04740 0.05158 0.05224 0.05229 Eigenvalues --- 0.05326 0.05570 0.05728 0.05788 0.05805 Eigenvalues --- 0.05903 0.06000 0.06268 0.06687 0.07072 Eigenvalues --- 0.07103 0.07138 0.07201 0.07309 0.07365 Eigenvalues --- 0.07383 0.07416 0.07758 0.07914 0.08456 Eigenvalues --- 0.08681 0.08832 0.08890 0.09071 0.09455 Eigenvalues --- 0.11673 0.12833 0.13171 0.14053 0.14549 Eigenvalues --- 0.14747 0.15262 0.15610 0.15828 0.15930 Eigenvalues --- 0.15957 0.15971 0.15986 0.15987 0.15991 Eigenvalues --- 0.15993 0.15995 0.15996 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16015 0.16026 0.16031 0.16043 0.16059 Eigenvalues --- 0.16073 0.16093 0.16111 0.16166 0.16221 Eigenvalues --- 0.16281 0.16505 0.17212 0.18547 0.18711 Eigenvalues --- 0.19779 0.20055 0.21970 0.22029 0.22084 Eigenvalues --- 0.22120 0.22299 0.22892 0.23421 0.23448 Eigenvalues --- 0.23593 0.23636 0.23951 0.24602 0.24718 Eigenvalues --- 0.24853 0.25025 0.25082 0.25119 0.25365 Eigenvalues --- 0.25592 0.25972 0.26143 0.28183 0.28516 Eigenvalues --- 0.28984 0.29366 0.31401 0.31923 0.32138 Eigenvalues --- 0.32320 0.32608 0.32932 0.32966 0.33092 Eigenvalues --- 0.33238 0.33332 0.33357 0.33422 0.33551 Eigenvalues --- 0.33652 0.33725 0.33832 0.33897 0.33931 Eigenvalues --- 0.33949 0.33971 0.33988 0.34017 0.34031 Eigenvalues --- 0.34060 0.34067 0.34075 0.34163 0.34263 Eigenvalues --- 0.34297 0.34536 0.34658 0.34817 0.34819 Eigenvalues --- 0.34823 0.34837 0.34939 0.34956 0.34975 Eigenvalues --- 0.34989 0.35027 0.35068 0.35131 0.35471 Eigenvalues --- 0.36203 0.37286 0.37464 0.38098 0.39304 Eigenvalues --- 0.39557 0.40167 0.40350 0.40697 0.40779 Eigenvalues --- 0.41165 0.41329 0.41666 0.41786 0.42430 Eigenvalues --- 0.42500 0.42609 0.42870 0.44230 0.45186 Eigenvalues --- 0.45199 0.45250 0.45373 0.46006 0.46274 Eigenvalues --- 0.46477 0.46573 0.49553 0.49657 0.50119 Eigenvalues --- 0.52736 0.55386 0.62594 0.66465 2.05027 Eigenvalues --- 2.37440 Eigenvalue 1 is 6.57D-06 Eigenvector: D168 D166 D171 D169 D167 1 -0.21222 -0.20957 -0.20489 -0.20224 -0.20172 D170 D152 D154 D153 D155 1 -0.19438 0.18943 0.18812 0.18107 0.17111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.17603365D-04. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.06D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3447279850D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 6.46D-08 Info= 0 Equed=N FErr= 2.48D-09 BErr= 8.16D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.30D-08 Info= 0 Equed=N FErr= 2.04D-09 BErr= 4.80D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.11D-07 Info= 0 Equed=N FErr= 9.68D-10 BErr= 4.56D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.98D-07 Info= 0 Equed=N FErr= 5.96D-10 BErr= 6.74D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.04D-07 Info= 0 Equed=N FErr= 1.96D-10 BErr= 3.52D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.02D-06 Info= 0 Equed=N FErr= 1.69D-10 BErr= 6.72D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 5.14D-06 Info= 0 Equed=N FErr= 3.54D-11 BErr= 5.93D-17 Old DIIS coefficients: 0.55427 -7.17934 9.03865 -1.41358 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17562 -1.72773 3.00000 -0.44789 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11744980 RMS(Int)= 0.01608347 Iteration 2 RMS(Cart)= 0.02197282 RMS(Int)= 0.00131642 Iteration 3 RMS(Cart)= 0.00129732 RMS(Int)= 0.00038928 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00038927 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038927 ITry= 1 IFail=0 DXMaxC= 5.85D-01 DCOld= 1.00D+10 DXMaxT= 1.70D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74736 0.00012 0.00095 0.00505 0.00600 4.75336 R2 4.74089 0.00005 0.00032 0.00745 0.00777 4.74866 R3 3.63817 -0.00045 -0.00112 -0.03805 -0.03957 3.59860 R4 3.60983 0.00037 0.00221 0.02153 0.02404 3.63387 R5 4.73177 0.00002 0.00074 0.00359 0.00433 4.73610 R6 4.75100 -0.00000 -0.00211 0.00035 -0.00176 4.74924 R7 3.67967 -0.00117 -0.01711 -0.00840 -0.02575 3.65393 R8 3.61380 -0.00040 0.00084 0.02140 0.02240 3.63620 R9 2.62235 -0.00007 0.00007 -0.00060 -0.00053 2.62182 R10 2.70826 0.00022 0.00221 0.00266 0.00486 2.71311 R11 2.68447 0.00004 0.00127 0.00123 0.00250 2.68696 R12 2.04579 0.00019 0.00041 -0.00213 -0.00172 2.04406 R13 2.65350 0.00031 0.00038 0.00106 0.00145 2.65495 R14 2.05037 0.00005 0.00012 -0.00003 0.00009 2.05046 R15 2.59158 -0.00003 -0.00106 -0.00128 -0.00232 2.58926 R16 2.05129 0.00003 0.00001 0.00035 0.00036 2.05165 R17 2.67843 0.00046 0.00158 -0.00258 -0.00099 2.67743 R18 2.67950 0.00006 -0.00027 -0.00010 -0.00038 2.67912 R19 2.73336 -0.00037 0.00040 -0.00172 -0.00134 2.73203 R20 2.05160 0.00000 -0.00010 0.00029 0.00018 2.05179 R21 2.58969 0.00036 0.00043 -0.00215 -0.00172 2.58797 R22 2.05024 0.00006 0.00012 0.00003 0.00016 2.05040 R23 2.65558 -0.00005 -0.00108 0.00139 0.00032 2.65590 R24 2.04811 0.00007 0.00032 -0.00046 -0.00014 2.04797 R25 2.62272 0.00045 0.00227 -0.00347 -0.00119 2.62153 R26 2.71126 -0.00015 0.00001 0.00325 0.00325 2.71451 R27 2.69834 -0.00038 -0.00238 0.00115 -0.00124 2.69711 R28 2.91061 0.00023 0.00059 0.00111 0.00170 2.91230 R29 2.58042 0.00080 0.00552 0.00390 0.00929 2.58971 R30 2.53753 -0.00131 -0.00561 -0.00005 -0.00538 2.53215 R31 2.92929 -0.00076 -0.00372 -0.00134 -0.00506 2.92422 R32 2.91614 0.00056 0.00316 0.00011 0.00327 2.91941 R33 2.91426 -0.00004 -0.00163 0.00540 0.00377 2.91804 R34 2.05662 0.00011 0.00047 0.00298 0.00345 2.06007 R35 2.05605 0.00018 0.00075 0.00018 0.00092 2.05697 R36 2.06623 0.00008 0.00035 -0.00062 -0.00027 2.06596 R37 2.06807 -0.00000 -0.00013 0.00061 0.00048 2.06855 R38 2.06199 0.00009 -0.00004 0.00079 0.00075 2.06274 R39 2.06176 0.00003 -0.00005 -0.00109 -0.00114 2.06062 R40 2.05793 -0.00002 -0.00025 0.00211 0.00186 2.05979 R41 2.06322 -0.00002 0.00024 -0.00120 -0.00096 2.06226 R42 2.06550 0.00006 0.00044 -0.00160 -0.00116 2.06434 R43 2.66627 0.00012 0.00061 0.00338 0.00398 2.67025 R44 2.65762 -0.00011 -0.00003 0.00073 0.00071 2.65833 R45 2.69524 -0.00020 0.00024 0.00152 0.00177 2.69701 R46 2.64026 -0.00002 0.00005 -0.00065 -0.00060 2.63966 R47 2.85057 0.00000 0.00044 -0.00185 -0.00141 2.84916 R48 2.05222 0.00005 0.00022 0.00002 0.00024 2.05246 R49 2.63307 0.00021 0.00028 -0.00074 -0.00046 2.63260 R50 2.05156 0.00003 0.00005 0.00010 0.00016 2.05172 R51 2.62783 -0.00005 -0.00060 -0.00127 -0.00187 2.62596 R52 2.05308 0.00004 0.00018 -0.00006 0.00011 2.05319 R53 2.64557 0.00023 0.00062 0.00014 0.00076 2.64632 R54 2.84860 -0.00010 -0.00043 -0.00372 -0.00415 2.84445 R55 2.06504 -0.00007 -0.00259 -0.00116 -0.00375 2.06128 R56 2.06429 0.00009 0.00059 0.00020 0.00079 2.06508 R57 2.06832 0.00002 0.00099 0.00077 0.00176 2.07008 R58 2.06720 0.00005 0.00116 0.00088 0.00204 2.06924 R59 2.05442 0.00037 0.00063 -0.00386 -0.00323 2.05119 R60 2.06880 0.00006 -0.00034 0.00015 -0.00020 2.06861 R61 2.56130 0.00038 0.00371 0.01341 0.01695 2.57825 R62 2.51935 0.00088 0.00150 -0.01177 -0.00998 2.50937 R63 2.82752 -0.00011 -0.00219 -0.00059 -0.00278 2.82474 R64 2.69522 -0.00029 0.00101 0.00239 0.00340 2.69862 R65 2.06147 0.00045 -0.00171 0.00128 -0.00042 2.06105 R66 2.05769 0.00020 -0.00028 -0.00004 -0.00032 2.05737 R67 2.06378 0.00007 0.00454 -0.00140 0.00314 2.06692 R68 2.66051 0.00005 -0.00367 -0.00315 -0.00681 2.65370 R69 2.66470 0.00010 0.00274 -0.00260 0.00014 2.66484 R70 2.84369 0.00065 0.00086 -0.00064 0.00022 2.84392 R71 2.64277 0.00025 0.00273 0.00050 0.00323 2.64600 R72 2.06491 0.00030 0.00057 0.00493 0.00549 2.07041 R73 2.05933 -0.00082 -0.00226 -0.00151 -0.00377 2.05556 R74 2.06959 0.00034 0.00078 -0.00140 -0.00061 2.06898 R75 2.05223 0.00018 0.00044 0.00040 0.00083 2.05307 R76 2.63032 -0.00016 -0.00209 0.00131 -0.00079 2.62953 R77 2.05157 0.00003 0.00011 0.00011 0.00021 2.05178 R78 2.63005 0.00040 0.00253 -0.00177 0.00075 2.63080 R79 2.05261 0.00003 -0.00011 0.00014 0.00003 2.05264 R80 2.64320 -0.00027 -0.00248 0.00260 0.00011 2.64331 R81 2.85363 -0.00036 -0.00071 -0.00175 -0.00247 2.85117 R82 2.07190 0.00024 -0.00034 -0.00112 -0.00146 2.07044 R83 2.06435 0.00007 -0.00019 -0.00007 -0.00026 2.06409 R84 2.06481 0.00010 0.00160 0.00184 0.00343 2.06825 A1 1.97635 -0.00028 -0.00273 -0.00495 -0.00764 1.96871 A2 1.94043 0.00010 0.00567 0.00188 0.00700 1.94743 A3 2.08623 -0.00024 -0.01080 -0.02326 -0.03421 2.05202 A4 2.15909 0.00014 0.00620 0.00276 0.00935 2.16845 A5 1.97413 0.00050 0.00150 0.02058 0.02201 1.99614 A6 1.22071 -0.00014 0.00014 0.00449 0.00485 1.22556 A7 1.97502 0.00031 0.00730 0.01411 0.02061 1.99564 A8 2.16997 -0.00013 -0.00002 0.00841 0.00724 2.17721 A9 2.01902 -0.00096 -0.02279 -0.02319 -0.04625 1.97277 A10 1.93082 0.00018 0.00436 0.00366 0.00850 1.93932 A11 2.03443 0.00004 0.00533 -0.01104 -0.00571 2.02872 A12 1.22468 0.00058 0.00315 -0.00097 0.00242 1.22710 A13 2.09250 0.00006 -0.00066 -0.00175 -0.00246 2.09005 A14 2.04019 0.00071 -0.00169 0.00353 0.00186 2.04205 A15 2.14437 -0.00077 0.00330 -0.00190 0.00143 2.14580 A16 2.06259 0.00010 0.00007 0.00221 0.00229 2.06488 A17 2.13820 -0.00013 0.00171 -0.00157 0.00010 2.13830 A18 2.08169 0.00003 -0.00173 -0.00060 -0.00232 2.07937 A19 2.09037 -0.00005 -0.00023 -0.00002 -0.00024 2.09013 A20 2.08008 0.00002 -0.00097 0.00212 0.00114 2.08122 A21 2.11209 0.00004 0.00133 -0.00205 -0.00072 2.11137 A22 2.11037 0.00004 0.00087 -0.00068 0.00020 2.11057 A23 2.10597 0.00004 0.00022 -0.00075 -0.00055 2.10542 A24 2.06642 -0.00008 -0.00104 0.00133 0.00030 2.06672 A25 2.06844 0.00009 -0.00306 0.00063 -0.00240 2.06604 A26 2.10819 -0.00013 0.00097 0.00008 0.00103 2.10922 A27 2.10643 0.00004 0.00213 -0.00075 0.00137 2.10779 A28 2.06452 0.00006 0.00020 0.00079 0.00100 2.06552 A29 2.10832 -0.00008 -0.00051 -0.00127 -0.00179 2.10653 A30 2.11032 0.00003 0.00033 0.00045 0.00079 2.11110 A31 2.11295 0.00002 0.00075 -0.00054 0.00020 2.11315 A32 2.08043 -0.00001 -0.00106 0.00312 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3.12454 D84 -0.81168 0.00016 -0.01869 0.02205 0.00304 -0.80864 D85 0.05055 -0.00007 0.00072 -0.00172 -0.00133 0.04921 D86 2.37810 0.00025 -0.00934 0.03052 0.02111 2.39921 D87 3.14014 0.00010 0.00862 0.01189 0.02126 -3.12178 D88 -0.06077 0.00011 0.03826 0.07800 0.11401 0.05324 D89 -0.05096 0.00009 -0.00068 0.00258 0.00222 -0.04874 D90 3.03131 0.00010 0.02896 0.06869 0.09497 3.12628 D91 0.95282 0.00015 -0.00398 -0.00994 -0.01392 0.93890 D92 -1.19387 0.00015 -0.00311 -0.00781 -0.01092 -1.20479 D93 3.01533 0.00013 -0.00369 -0.00589 -0.00956 3.00577 D94 3.06777 -0.00010 -0.00580 0.00448 -0.00135 3.06641 D95 0.92108 -0.00010 -0.00493 0.00661 0.00165 0.92273 D96 -1.15291 -0.00012 -0.00551 0.00853 0.00300 -1.14990 D97 -1.16006 0.00001 -0.00386 -0.00015 -0.00399 -1.16405 D98 2.97644 0.00001 -0.00299 0.00198 -0.00099 2.97544 D99 0.90245 -0.00001 -0.00356 0.00391 0.00037 0.90282 D100 3.12884 -0.00006 -0.01795 0.03200 0.01408 -3.14027 D101 1.06735 -0.00004 -0.01799 0.03193 0.01397 1.08132 D102 -1.08165 -0.00003 -0.01804 0.03103 0.01303 -1.06863 D103 1.02986 0.00002 -0.01432 0.02917 0.01482 1.04468 D104 -1.03163 0.00004 -0.01436 0.02909 0.01471 -1.01692 D105 3.10255 0.00005 -0.01441 0.02820 0.01376 3.11632 D106 -1.00130 -0.00002 -0.01636 0.01923 0.00287 -0.99844 D107 -3.06279 -0.00000 -0.01640 0.01916 0.00276 -3.06003 D108 1.07139 0.00001 -0.01645 0.01827 0.00181 1.07320 D109 1.23296 -0.00011 -0.02822 0.06541 0.03724 1.27021 D110 -0.90007 -0.00014 -0.03058 0.07579 0.04528 -0.85479 D111 -2.96488 -0.00007 -0.02750 0.06530 0.03784 -2.92705 D112 -2.95019 0.00004 -0.03081 0.06057 0.02974 -2.92045 D113 1.19996 0.00001 -0.03317 0.07094 0.03778 1.23774 D114 -0.86485 0.00008 -0.03010 0.06046 0.03034 -0.83451 D115 -0.92290 0.00001 -0.02915 0.06280 0.03361 -0.88929 D116 -3.05593 -0.00003 -0.03151 0.07318 0.04164 -3.01429 D117 1.16244 0.00004 -0.02844 0.06269 0.03420 1.19665 D118 0.08160 -0.00004 -0.00469 0.00105 -0.00364 0.07796 D119 -3.01125 -0.00003 0.00267 0.00758 0.01029 -3.00096 D120 3.12512 -0.00002 -0.01154 0.01107 -0.00048 3.12464 D121 0.03227 -0.00001 -0.00418 0.01759 0.01345 0.04572 D122 -0.07901 0.00009 0.01006 0.00248 0.01253 -0.06647 D123 3.05374 0.00015 0.02093 0.01351 0.03445 3.08819 D124 -3.11949 0.00004 0.01686 -0.00734 0.00953 -3.10996 D125 0.01325 0.00010 0.02773 0.00369 0.03144 0.04470 D126 -1.55876 0.00001 0.01424 -0.01093 0.00344 -1.55533 D127 1.67108 -0.00002 -0.03015 -0.10589 -0.13616 1.53492 D128 1.48531 0.00006 0.00759 -0.00156 0.00615 1.49146 D129 -1.56803 0.00003 -0.03681 -0.09652 -0.13345 -1.70148 D130 3.12735 -0.00001 -0.00182 -0.00140 -0.00323 3.12413 D131 -0.03075 -0.00002 -0.00329 -0.00253 -0.00581 -0.03656 D132 -0.06239 -0.00000 -0.00871 -0.00772 -0.01640 -0.07879 D133 3.06269 -0.00001 -0.01017 -0.00886 -0.01898 3.04371 D134 -0.96614 0.00009 0.15658 0.03799 0.19459 -0.77155 D135 -3.07721 0.00007 0.15128 0.03657 0.18784 -2.88937 D136 1.11725 0.00014 0.15552 0.03634 0.19186 1.30910 D137 2.22504 0.00010 0.16390 0.04450 0.20840 2.43345 D138 0.11397 0.00007 0.15860 0.04307 0.20165 0.31563 D139 -1.97475 0.00015 0.16284 0.04284 0.20567 -1.76908 D140 3.13850 0.00003 0.00421 0.00161 0.00581 -3.13887 D141 -0.02068 0.00004 0.00557 0.00023 0.00581 -0.01487 D142 -0.01979 0.00001 0.00272 0.00047 0.00320 -0.01659 D143 3.10422 0.00003 0.00409 -0.00091 0.00320 3.10741 D144 -3.11508 -0.00003 -0.00182 0.00038 -0.00145 -3.11653 D145 0.02326 0.00001 0.00013 0.00346 0.00357 0.02683 D146 0.00892 -0.00001 -0.00046 -0.00099 -0.00146 0.00746 D147 -3.13593 0.00002 0.00149 0.00208 0.00357 -3.13236 D148 0.02584 -0.00008 -0.00778 -0.00461 -0.01240 0.01345 D149 -3.10720 -0.00013 -0.01828 -0.01526 -0.03354 -3.14074 D150 -3.11896 -0.00004 -0.00586 -0.00157 -0.00744 -3.12640 D151 0.03118 -0.00010 -0.01635 -0.01222 -0.02858 0.00260 D152 2.32255 -0.00014 -0.14604 -0.07979 -0.22582 2.09673 D153 0.20749 -0.00000 -0.14109 -0.07502 -0.21611 -0.00862 D154 -1.88094 -0.00012 -0.14784 -0.07713 -0.22495 -2.10589 D155 -0.82799 -0.00007 -0.13506 -0.06863 -0.20370 -1.03169 D156 -2.94305 0.00006 -0.13011 -0.06386 -0.19400 -3.13705 D157 1.25171 -0.00006 -0.13686 -0.06597 -0.20284 1.04887 D158 0.10292 0.00034 -0.01341 -0.00042 -0.01345 0.08947 D159 2.48784 0.00042 -0.01309 -0.02768 -0.04088 2.44695 D160 -3.07564 0.00046 -0.03081 0.00451 -0.02543 -3.10107 D161 -0.69072 0.00053 -0.03048 -0.02275 -0.05286 -0.74359 D162 -0.10474 -0.00033 0.01410 0.00128 0.01487 -0.08987 D163 -3.12130 -0.00050 0.00762 -0.06549 -0.05462 3.10726 D164 3.07387 -0.00046 0.03147 -0.00319 0.02745 3.10132 D165 0.05731 -0.00062 0.02500 -0.06995 -0.04205 0.01527 D166 1.98234 -0.00048 0.39153 -0.05693 0.33434 2.31668 D167 -0.14388 0.00008 0.36595 -0.04781 0.31791 0.17404 D168 -2.23981 -0.00020 0.38291 -0.04843 0.33421 -1.90559 D169 -1.20104 -0.00034 0.37177 -0.05157 0.32045 -0.88059 D170 2.95593 0.00022 0.34619 -0.04244 0.30402 -3.02323 D171 0.86000 -0.00007 0.36315 -0.04307 0.32032 1.18032 D172 1.44434 -0.00044 0.00499 -0.06560 -0.06048 1.38386 D173 -1.64877 -0.00052 0.00795 -0.07695 -0.06883 -1.71760 D174 -1.91380 -0.00042 0.01588 0.03849 0.05421 -1.85959 D175 1.27628 -0.00051 0.01884 0.02714 0.04585 1.32213 D176 -0.06760 0.00023 0.02596 -0.05662 -0.03083 -0.09843 D177 3.11709 0.00024 0.01965 -0.03841 -0.01882 3.09827 D178 3.02437 0.00029 0.02262 -0.04529 -0.02276 3.00161 D179 -0.07412 0.00030 0.01630 -0.02708 -0.01075 -0.08487 D180 -3.12233 -0.00020 -0.01564 0.03141 0.01565 -3.10667 D181 0.06239 -0.00047 -0.02489 0.02801 0.00304 0.06543 D182 0.06857 -0.00029 -0.01281 0.01954 0.00675 0.07532 D183 -3.02989 -0.00056 -0.02205 0.01614 -0.00586 -3.03576 D184 2.67162 0.00012 -0.02892 -0.06960 -0.09851 2.57310 D185 0.55813 0.00013 -0.02901 -0.07773 -0.10674 0.45138 D186 -1.52539 -0.00010 -0.03091 -0.08077 -0.11165 -1.63704 D187 -0.51388 0.00012 -0.02244 -0.08787 -0.11033 -0.62421 D188 -2.62736 0.00013 -0.02253 -0.09600 -0.11856 -2.74592 D189 1.57230 -0.00010 -0.02443 -0.09904 -0.12346 1.44884 D190 -3.11986 -0.00009 -0.00513 0.00440 -0.00069 -3.12055 D191 0.02733 -0.00009 -0.00661 0.01297 0.00636 0.03369 D192 0.06422 -0.00013 -0.01156 0.02166 0.00997 0.07420 D193 -3.07177 -0.00013 -0.01304 0.03023 0.01702 -3.05475 D194 -3.14112 0.00003 0.00048 -0.00049 0.00002 -3.14110 D195 0.02361 -0.00013 -0.00624 0.00844 0.00218 0.02579 D196 0.00615 0.00002 -0.00102 0.00820 0.00715 0.01331 D197 -3.11230 -0.00014 -0.00775 0.01712 0.00931 -3.10299 D198 3.09920 0.00020 0.01003 -0.01046 -0.00039 3.09881 D199 -0.02942 0.00013 0.00986 -0.01645 -0.00655 -0.03598 D200 -0.01929 0.00005 0.00333 -0.00153 0.00180 -0.01749 D201 3.13527 -0.00002 0.00315 -0.00752 -0.00436 3.13091 D202 -0.01596 0.00009 -0.00038 0.00268 0.00231 -0.01365 D203 3.08366 0.00031 0.00836 0.00597 0.01434 3.09800 D204 3.13847 0.00001 -0.00055 -0.00327 -0.00380 3.13466 D205 -0.04510 0.00024 0.00818 0.00002 0.00823 -0.03688 D206 -1.42202 0.00014 0.15452 0.00573 0.16023 -1.26179 D207 2.77730 0.00035 0.15079 0.00166 0.15243 2.92973 D208 0.68948 0.00002 0.14548 0.00116 0.14662 0.83610 D209 1.76322 -0.00011 0.14527 0.00224 0.14752 1.91074 D210 -0.32066 0.00009 0.14154 -0.00183 0.13973 -0.18093 D211 -2.40847 -0.00023 0.13623 -0.00233 0.13392 -2.27456 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.584848 0.001800 NO RMS Displacement 0.124281 0.001200 NO Predicted change in Energy=-2.398331D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:46:34 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.01D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.137016 -0.126503 -1.104307 2 13 0 2.437863 0.016021 0.987467 3 6 0 -1.214454 2.444861 0.060870 4 6 0 -2.346205 3.237092 0.188963 5 1 0 -3.295040 2.750560 0.370651 6 6 0 -2.310069 4.634317 0.046441 7 1 0 -3.218795 5.212644 0.177207 8 6 0 -1.130332 5.242133 -0.294392 9 1 0 -1.075760 6.317915 -0.430143 10 6 0 0.039240 4.474228 -0.517655 11 6 0 1.212356 5.143261 -0.949108 12 1 0 1.174618 6.221122 -1.074253 13 6 0 2.360144 4.443460 -1.210592 14 1 0 3.261512 4.949230 -1.540753 15 6 0 2.376348 3.051355 -1.018120 16 1 0 3.302762 2.512396 -1.178664 17 6 0 1.262249 2.345553 -0.587893 18 6 0 0.031435 3.040509 -0.331877 19 6 0 -2.184136 0.484330 1.169883 20 6 0 -2.166109 0.902005 2.653219 21 6 0 -2.095453 -0.360939 3.544583 22 1 0 -1.259220 -1.004718 3.271323 23 1 0 -3.016950 -0.939044 3.506134 24 1 0 -1.943260 -0.036291 4.577371 25 6 0 -3.441493 1.675048 3.056290 26 1 0 -3.359060 1.939039 4.115409 27 1 0 -4.336568 1.061642 2.937712 28 1 0 -3.563344 2.601263 2.493867 29 6 0 -0.928895 1.776104 2.952679 30 1 0 -1.017767 2.777485 2.531458 31 1 0 -0.012973 1.324944 2.567357 32 1 0 -0.822863 1.871981 4.035689 33 6 0 -3.837161 -1.401319 1.216231 34 6 0 -5.187614 -0.987681 1.259276 35 6 0 -6.131316 -1.852339 1.818715 36 1 0 -7.168763 -1.535052 1.870492 37 6 0 -5.762846 -3.112421 2.284751 38 1 0 -6.508792 -3.773866 2.714695 39 6 0 -4.440756 -3.526623 2.177551 40 1 0 -4.152502 -4.517304 2.518061 41 6 0 -3.457425 -2.688799 1.637035 42 6 0 -5.638232 0.315553 0.649592 43 1 0 -4.971779 1.148199 0.878398 44 1 0 -6.639776 0.579340 0.998195 45 1 0 -5.672290 0.236654 -0.442470 46 6 0 -2.040587 -3.188266 1.543271 47 1 0 -1.652573 -3.453728 2.532203 48 1 0 -1.369212 -2.451732 1.113205 49 1 0 -1.986086 -4.085300 0.918260 50 6 0 2.126809 0.232525 -1.316140 51 53 0 -3.572954 1.122896 -2.748745 52 53 0 -0.904747 -2.049623 -2.152023 53 53 0 1.493810 -1.736308 2.510403 54 53 0 4.110156 1.543386 2.076834 55 7 0 -1.389950 1.040889 0.201615 56 7 0 -2.891144 -0.513287 0.621806 57 7 0 1.434454 0.944028 -0.380263 58 7 0 2.915440 -0.670628 -0.745437 59 6 0 1.958049 0.411814 -2.790510 60 1 0 2.920002 0.490889 -3.298381 61 1 0 1.352704 1.290832 -3.005402 62 1 0 1.448613 -0.476713 -3.174333 63 6 0 3.723990 -1.582477 -1.489819 64 6 0 3.377887 -2.940543 -1.578510 65 6 0 2.229745 -3.537757 -0.810437 66 6 0 4.180512 -3.774778 -2.366169 67 1 0 3.910371 -4.823102 -2.457721 68 6 0 5.313226 -3.290199 -3.012995 69 1 0 5.921399 -3.954478 -3.619399 70 6 0 5.679461 -1.956511 -2.854064 71 1 0 6.583698 -1.578703 -3.322539 72 6 0 4.900434 -1.084213 -2.086729 73 6 0 5.348834 0.341994 -1.883595 74 1 0 4.724117 1.064058 -2.420961 75 1 0 6.372839 0.472016 -2.240749 76 1 0 5.321049 0.623027 -0.826188 77 1 0 1.757853 -4.351143 -1.372653 78 1 0 1.464560 -2.803813 -0.567478 79 1 0 2.596806 -3.957255 0.131899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0542424 0.0345711 0.0334474 Leave Link 202 at Sun Oct 29 08:46:34 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5536.1337247099 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2614876253 Hartrees. Nuclear repulsion after empirical dispersion term = 5535.8722370845 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:46:34 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29186 LenP2D= 85456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.14D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 776 782 782 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:46:37 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:46:37 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999316 0.032738 0.017126 -0.001806 Ang= 4.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97716976011 Leave Link 401 at Sun Oct 29 08:46:46 2023, MaxMem= 1073741824 cpu: 67.0 elap: 8.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.20564066721 DIIS: error= 6.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.20564066721 IErMin= 1 ErrMin= 6.40D-03 ErrMax= 6.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-02 BMatP= 4.14D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.542 Goal= None Shift= 0.000 GapD= 0.542 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.45D-04 MaxDP=3.45D-02 OVMax= 4.14D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.45D-04 CP: 9.99D-01 E= -2029.28069880758 Delta-E= -0.075058140372 Rises=F Damp=F DIIS: error= 5.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28069880758 IErMin= 2 ErrMin= 5.18D-04 ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 4.14D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 Coeff-Com: -0.688D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.685D-01 0.107D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.84D-05 MaxDP=7.09D-03 DE=-7.51D-02 OVMax= 1.49D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.37D-05 CP: 9.99D-01 1.07D+00 E= -2029.28001573210 Delta-E= 0.000683075477 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28069880758 IErMin= 2 ErrMin= 5.18D-04 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 5.98D-04 IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01 Coeff-Com: -0.558D-01 0.741D+00 0.315D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.127D-01 0.673D+00 0.340D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=6.64D-03 DE= 6.83D-04 OVMax= 1.32D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.25D-05 CP: 9.99D-01 1.08D+00 3.30D-01 E= -2029.28162225969 Delta-E= -0.001606527587 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28162225969 IErMin= 4 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: -0.191D-01 0.212D+00 0.232D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.964D-01 0.904D+00 Coeff: -0.190D-01 0.211D+00 0.231D+00 0.577D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=1.33D-03 DE=-1.61D-03 OVMax= 4.52D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 9.99D-01 1.09D+00 4.64D-01 7.00D-01 E= -2029.28174869749 Delta-E= -0.000126437796 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28174869749 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.372D-02 0.211D-01 0.103D+00 0.380D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.538D-01 0.946D+00 Coeff: -0.372D-02 0.210D-01 0.102D+00 0.380D+00 0.500D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=6.30D-04 DE=-1.26D-04 OVMax= 2.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28176120878 Delta-E= -0.000012511298 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28176120878 IErMin= 1 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=6.30D-04 DE=-1.25D-05 OVMax= 1.73D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 E= -2029.28177692600 Delta-E= -0.000015717214 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28177692600 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 2.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.270D+00 0.730D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.270D+00 0.730D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=8.45D-04 DE=-1.57D-05 OVMax= 3.02D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.00D+00 E= -2029.28176679406 Delta-E= 0.000010131934 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28177692600 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 7.30D-06 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01 Coeff-Com: 0.402D-02 0.597D+00 0.399D+00 Coeff-En: 0.000D+00 0.638D+00 0.362D+00 Coeff: 0.170D-02 0.621D+00 0.377D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=4.85D-04 DE= 1.01D-05 OVMax= 1.70D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.01D+00 4.56D-01 E= -2029.28178501601 Delta-E= -0.000018221945 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28178501601 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.397D+00 0.240D+00 0.366D+00 Coeff: -0.305D-02 0.397D+00 0.240D+00 0.366D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=6.89D-05 DE=-1.82D-05 OVMax= 1.54D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 1.00D+00 1.01D+00 4.10D-01 4.17D-01 E= -2029.28178538550 Delta-E= -0.000000369497 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28178538550 IErMin= 5 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.209D+00 0.123D+00 0.233D+00 0.437D+00 Coeff: -0.218D-02 0.209D+00 0.123D+00 0.233D+00 0.437D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.51D-05 DE=-3.69D-07 OVMax= 2.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.01D+00 4.09D-01 4.50D-01 6.08D-01 E= -2029.28178539873 Delta-E= -0.000000013223 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28178539873 IErMin= 6 ErrMin= 9.55D-07 ErrMax= 9.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.101D+00 0.593D-01 0.117D+00 0.252D+00 0.471D+00 Coeff: -0.111D-02 0.101D+00 0.593D-01 0.117D+00 0.252D+00 0.471D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=2.69D-06 DE=-1.32D-08 OVMax= 7.38D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.88D-08 CP: 1.00D+00 1.01D+00 4.09D-01 4.48D-01 6.24D-01 CP: 8.26D-01 E= -2029.28178539925 Delta-E= -0.000000000527 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28178539925 IErMin= 7 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-11 BMatP= 5.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.229D-01 0.133D-01 0.285D-01 0.695D-01 0.268D+00 Coeff-Com: 0.598D+00 Coeff: -0.269D-03 0.229D-01 0.133D-01 0.285D-01 0.695D-01 0.268D+00 Coeff: 0.598D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=8.58D-07 DE=-5.27D-10 OVMax= 2.59D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.01D+00 4.09D-01 4.48D-01 6.25D-01 CP: 8.75D-01 8.11D-01 E= -2029.28178539928 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28178539928 IErMin= 8 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-12 BMatP= 5.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-05-0.105D-02-0.717D-03-0.688D-04 0.325D-02 0.817D-01 Coeff-Com: 0.321D+00 0.596D+00 Coeff: 0.218D-05-0.105D-02-0.717D-03-0.688D-04 0.325D-02 0.817D-01 Coeff: 0.321D+00 0.596D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=3.68D-07 DE=-2.91D-11 OVMax= 7.47D-07 SCF Done: E(RB3LYP) = -2029.28178540 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0225 KE= 1.984619042002D+03 PE=-1.578770366017D+04 EE= 6.237930595682D+03 Leave Link 502 at Sun Oct 29 08:50:37 2023, MaxMem= 1073741824 cpu: 1847.5 elap: 231.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29186 LenP2D= 85456. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:50:39 2023, MaxMem= 1073741824 cpu: 15.8 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:50:39 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:52:09 2023, MaxMem= 1073741824 cpu: 711.3 elap: 89.1 (Enter /opt/g16/l716.exe) Dipole =-4.21003095D-01 7.74012666D-01 4.96751340D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002432923 -0.002979217 0.002203754 2 13 -0.001422491 -0.001541331 0.001318884 3 6 -0.000522708 -0.000336852 -0.000106960 4 6 -0.000429004 0.000361872 -0.000356053 5 1 0.000513823 -0.000527374 -0.000280660 6 6 0.000740976 -0.000228105 0.000018952 7 1 0.000125026 -0.000116313 -0.000022258 8 6 0.000369162 0.000576436 -0.000046031 9 1 -0.000066754 -0.000107415 -0.000024694 10 6 -0.000554681 -0.000386457 -0.000057453 11 6 0.000388185 0.000303249 0.000037544 12 1 0.000011157 -0.000115036 -0.000000515 13 6 -0.001064080 -0.000352544 0.000095959 14 1 0.000004679 0.000052549 0.000103432 15 6 -0.000576713 0.001029525 0.000004698 16 1 -0.000004413 -0.000496036 -0.000595306 17 6 0.002945011 -0.000899857 0.000115037 18 6 -0.000167110 -0.000768692 -0.000188153 19 6 0.000006346 0.002370910 0.001321466 20 6 -0.001178038 -0.000011425 0.000124016 21 6 -0.000731241 -0.000050726 -0.000114015 22 1 0.000298753 0.000393934 0.000050628 23 1 -0.000154650 -0.000048497 -0.000173055 24 1 -0.000102643 0.000012721 -0.000249462 25 6 0.000947779 -0.000545554 -0.000081592 26 1 -0.000245661 -0.000234501 0.000077331 27 1 -0.000428668 0.000121148 -0.000308120 28 1 -0.000276423 0.000187794 0.000197458 29 6 0.000639551 0.000204392 0.000479617 30 1 -0.000094770 -0.000302054 -0.000370118 31 1 -0.000078594 -0.000933604 -0.000246222 32 1 0.000115627 0.000156425 -0.000369572 33 6 0.001333129 -0.000030504 0.000917591 34 6 -0.000782159 -0.000343645 -0.000038919 35 6 0.000018588 0.000229506 -0.000065949 36 1 0.000008306 0.000004929 0.000046322 37 6 0.000291952 -0.000324606 -0.000024504 38 1 -0.000000468 0.000026433 -0.000016530 39 6 -0.000037617 -0.000036301 -0.000037448 40 1 -0.000149875 0.000014923 -0.000029620 41 6 0.000269005 0.000485832 0.000246511 42 6 0.000023346 0.000526087 0.000762508 43 1 0.000224284 -0.000211462 0.000314790 44 1 0.000055446 -0.000161307 0.000073295 45 1 0.000175280 0.000161349 -0.000190268 46 6 -0.000364445 -0.000223164 -0.000217315 47 1 0.000070641 0.000054330 0.000032754 48 1 -0.001164028 0.001032648 0.000176105 49 1 0.000361398 -0.000024199 0.000041774 50 6 0.004404454 0.004165188 -0.001157299 51 53 -0.000149888 -0.000015369 0.000008657 52 53 0.002145940 0.000447679 -0.000287239 53 53 0.000419270 0.001128255 -0.000556772 54 53 0.000344329 -0.000217652 0.000167454 55 7 -0.000405841 0.000789559 -0.001843057 56 7 -0.001789331 0.000534100 -0.000884958 57 7 -0.003649457 0.000512189 0.000786173 58 7 0.000501179 -0.003036238 -0.000294312 59 6 -0.000339125 0.000210362 0.000578626 60 1 0.000580959 -0.000321855 0.000082949 61 1 0.000217859 -0.000144080 0.000011588 62 1 -0.000648806 0.000026618 0.000223430 63 6 -0.000886854 0.000942125 -0.001836413 64 6 -0.000274982 -0.001612884 0.000793783 65 6 0.000401758 0.000037878 0.000744760 66 6 -0.001393707 -0.000052051 0.000359829 67 1 0.000112789 0.000120166 0.000048846 68 6 0.000692650 -0.000945768 -0.000544115 69 1 0.000026736 0.000019179 -0.000032079 70 6 0.000667510 0.001645748 -0.000417432 71 1 0.000016412 -0.000117210 0.000042213 72 6 -0.001850513 -0.000882557 0.001505893 73 6 -0.000175183 0.000316447 -0.001200236 74 1 -0.000278229 0.000275186 0.000240499 75 1 0.000044180 0.000101190 0.000142786 76 1 0.000008543 -0.000124355 0.000327779 77 1 -0.000630083 0.001339648 -0.000541909 78 1 -0.000647739 -0.000966878 -0.000220749 79 1 0.000762026 -0.000144830 -0.000798329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404454 RMS 0.000852847 Leave Link 716 at Sun Oct 29 08:52:09 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007211733 RMS 0.001103267 Search for a local minimum. Step number 48 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11033D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 48 47 DE= 1.24D-03 DEPred=-2.40D-04 R=-5.19D+00 Trust test=-5.19D+00 RLast= 1.25D+00 DXMaxT set to 8.49D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 ITU= 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00055 0.00231 0.00255 0.00301 Eigenvalues --- 0.00325 0.00416 0.00574 0.00852 0.01006 Eigenvalues --- 0.01061 0.01426 0.01486 0.01493 0.01534 Eigenvalues --- 0.01547 0.01572 0.01645 0.01657 0.01702 Eigenvalues --- 0.01747 0.01770 0.01817 0.01836 0.01914 Eigenvalues --- 0.01928 0.01960 0.01995 0.02021 0.02024 Eigenvalues --- 0.02056 0.02086 0.02102 0.02103 0.02106 Eigenvalues --- 0.02125 0.02129 0.02140 0.02148 0.02152 Eigenvalues --- 0.02159 0.02206 0.02241 0.02266 0.02301 Eigenvalues --- 0.02358 0.02437 0.02949 0.03478 0.04271 Eigenvalues --- 0.04369 0.04898 0.04925 0.05197 0.05273 Eigenvalues --- 0.05298 0.05559 0.05717 0.05769 0.05791 Eigenvalues --- 0.05916 0.05995 0.06223 0.06746 0.07062 Eigenvalues --- 0.07114 0.07157 0.07271 0.07345 0.07359 Eigenvalues --- 0.07366 0.07469 0.07854 0.08082 0.08410 Eigenvalues --- 0.08745 0.08863 0.09033 0.09058 0.09881 Eigenvalues --- 0.11785 0.12832 0.13332 0.14057 0.14596 Eigenvalues --- 0.14808 0.15478 0.15719 0.15818 0.15937 Eigenvalues --- 0.15947 0.15971 0.15984 0.15987 0.15989 Eigenvalues --- 0.15994 0.15994 0.15996 0.15996 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16015 0.16025 0.16033 0.16044 0.16060 Eigenvalues --- 0.16087 0.16100 0.16113 0.16166 0.16192 Eigenvalues --- 0.16297 0.16476 0.17096 0.18579 0.18868 Eigenvalues --- 0.19822 0.20056 0.21973 0.22041 0.22087 Eigenvalues --- 0.22131 0.22238 0.22934 0.23382 0.23453 Eigenvalues --- 0.23592 0.23693 0.23933 0.24621 0.24764 Eigenvalues --- 0.24890 0.25043 0.25089 0.25171 0.25346 Eigenvalues --- 0.25436 0.25938 0.26201 0.28152 0.28526 Eigenvalues --- 0.28882 0.29405 0.31293 0.31978 0.32160 Eigenvalues --- 0.32426 0.32685 0.32930 0.32966 0.33090 Eigenvalues --- 0.33235 0.33328 0.33381 0.33420 0.33551 Eigenvalues --- 0.33653 0.33727 0.33838 0.33901 0.33930 Eigenvalues --- 0.33950 0.33970 0.33988 0.34013 0.34028 Eigenvalues --- 0.34060 0.34062 0.34076 0.34164 0.34277 Eigenvalues --- 0.34364 0.34598 0.34710 0.34817 0.34819 Eigenvalues --- 0.34823 0.34837 0.34943 0.34957 0.34975 Eigenvalues --- 0.34990 0.35040 0.35073 0.35238 0.35473 Eigenvalues --- 0.36371 0.37267 0.37507 0.38059 0.39250 Eigenvalues --- 0.39613 0.40110 0.40387 0.40678 0.40789 Eigenvalues --- 0.41156 0.41310 0.41569 0.41791 0.42359 Eigenvalues --- 0.42547 0.42767 0.42871 0.44333 0.45191 Eigenvalues --- 0.45203 0.45251 0.45390 0.46009 0.46280 Eigenvalues --- 0.46444 0.46571 0.49650 0.49841 0.50154 Eigenvalues --- 0.53440 0.55344 0.63293 0.69298 1.88567 Eigenvalues --- 2.44772 RFO step: Lambda=-4.24856788D-05 EMin= 4.21856118D-05 Quartic linear search produced a step of -0.91079. Iteration 1 RMS(Cart)= 0.12321246 RMS(Int)= 0.02222561 Iteration 2 RMS(Cart)= 0.03048500 RMS(Int)= 0.00246407 Iteration 3 RMS(Cart)= 0.00254529 RMS(Int)= 0.00003148 Iteration 4 RMS(Cart)= 0.00001394 RMS(Int)= 0.00002982 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002982 ITry= 1 IFail=0 DXMaxC= 6.43D-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 4.75336 -0.00008 -0.00547 -0.00031 -0.00577 4.74759 R2 4.74866 -0.00164 -0.00708 0.00078 -0.00630 4.74236 R3 3.59860 0.00361 0.03604 0.00020 0.03623 3.63483 R4 3.63387 -0.00171 -0.02190 -0.00120 -0.02308 3.61079 R5 4.73610 -0.00037 -0.00395 -0.00038 -0.00433 4.73178 R6 4.74924 -0.00042 0.00160 -0.00006 0.00154 4.75078 R7 3.65393 -0.00029 0.02345 0.00418 0.02761 3.68154 R8 3.63620 -0.00102 -0.02040 -0.00122 -0.02160 3.61460 R9 2.62182 0.00023 0.00048 0.00009 0.00058 2.62240 R10 2.71311 0.00181 -0.00443 -0.00058 -0.00501 2.70811 R11 2.68696 -0.00114 -0.00228 -0.00035 -0.00263 2.68434 R12 2.04406 0.00071 0.00157 0.00010 0.00168 2.04574 R13 2.65495 -0.00128 -0.00132 -0.00009 -0.00141 2.65354 R14 2.05046 0.00005 -0.00008 -0.00001 -0.00009 2.05037 R15 2.58926 -0.00061 0.00212 0.00031 0.00243 2.59169 R16 2.05165 -0.00011 -0.00032 -0.00000 -0.00032 2.05132 R17 2.67743 0.00081 0.00091 -0.00024 0.00066 2.67809 R18 2.67912 0.00014 0.00035 0.00014 0.00049 2.67961 R19 2.73203 0.00197 0.00122 -0.00002 0.00120 2.73323 R20 2.05179 -0.00011 -0.00017 0.00002 -0.00015 2.05164 R21 2.58797 -0.00043 0.00157 -0.00001 0.00156 2.58953 R22 2.05040 0.00004 -0.00014 -0.00002 -0.00016 2.05023 R23 2.65590 -0.00112 -0.00029 0.00029 -0.00001 2.65589 R24 2.04797 0.00020 0.00013 -0.00013 -0.00000 2.04797 R25 2.62153 0.00100 0.00109 -0.00048 0.00060 2.62213 R26 2.71451 0.00183 -0.00296 -0.00014 -0.00310 2.71141 R27 2.69711 -0.00034 0.00112 0.00041 0.00153 2.69864 R28 2.91230 0.00057 -0.00154 0.00036 -0.00119 2.91111 R29 2.58971 -0.00206 -0.00846 -0.00196 -0.01043 2.57928 R30 2.53215 -0.00009 0.00490 0.00159 0.00650 2.53865 R31 2.92422 -0.00001 0.00461 0.00073 0.00535 2.92957 R32 2.91941 -0.00020 -0.00298 -0.00077 -0.00375 2.91566 R33 2.91804 -0.00077 -0.00344 0.00040 -0.00304 2.91500 R34 2.06007 -0.00045 -0.00314 -0.00016 -0.00329 2.05677 R35 2.05697 -0.00013 -0.00084 -0.00034 -0.00118 2.05580 R36 2.06596 0.00024 0.00025 -0.00005 0.00020 2.06616 R37 2.06855 -0.00013 -0.00044 0.00003 -0.00041 2.06814 R38 2.06274 -0.00048 -0.00068 0.00001 -0.00067 2.06206 R39 2.06062 0.00024 0.00104 0.00005 0.00109 2.06171 R40 2.05979 -0.00041 -0.00170 -0.00000 -0.00170 2.05809 R41 2.06226 0.00036 0.00088 -0.00012 0.00076 2.06302 R42 2.06434 0.00038 0.00106 -0.00008 0.00098 2.06532 R43 2.67025 -0.00028 -0.00363 -0.00022 -0.00385 2.66640 R44 2.65833 -0.00133 -0.00064 -0.00002 -0.00066 2.65767 R45 2.69701 -0.00111 -0.00161 -0.00031 -0.00192 2.69509 R46 2.63966 0.00024 0.00055 -0.00006 0.00049 2.64014 R47 2.84916 0.00078 0.00129 0.00007 0.00135 2.85051 R48 2.05246 0.00001 -0.00022 -0.00003 -0.00025 2.05221 R49 2.63260 0.00052 0.00042 -0.00000 0.00042 2.63302 R50 2.05172 -0.00001 -0.00014 -0.00002 -0.00016 2.05156 R51 2.62596 0.00035 0.00171 0.00022 0.00192 2.62788 R52 2.05319 0.00003 -0.00010 -0.00003 -0.00013 2.05306 R53 2.64632 -0.00006 -0.00069 -0.00010 -0.00079 2.64553 R54 2.84445 0.00078 0.00378 0.00028 0.00405 2.84851 R55 2.06128 -0.00039 0.00342 0.00074 0.00416 2.06545 R56 2.06508 0.00000 -0.00072 -0.00011 -0.00083 2.06425 R57 2.07008 -0.00021 -0.00160 -0.00030 -0.00191 2.06817 R58 2.06924 -0.00006 -0.00186 -0.00022 -0.00207 2.06716 R59 2.05119 0.00154 0.00294 -0.00014 0.00280 2.05399 R60 2.06861 -0.00001 0.00018 0.00011 0.00029 2.06890 R61 2.57825 -0.00124 -0.01544 -0.00164 -0.01709 2.56117 R62 2.50937 0.00506 0.00909 -0.00005 0.00906 2.51843 R63 2.82474 0.00084 0.00253 0.00077 0.00329 2.82803 R64 2.69862 0.00156 -0.00310 -0.00041 -0.00350 2.69512 R65 2.06105 -0.00055 0.00038 0.00022 0.00060 2.06165 R66 2.05737 0.00000 0.00029 -0.00029 0.00000 2.05737 R67 2.06692 -0.00018 -0.00286 -0.00091 -0.00376 2.06316 R68 2.65370 0.00125 0.00620 0.00040 0.00660 2.66030 R69 2.66484 0.00171 -0.00013 -0.00049 -0.00062 2.66422 R70 2.84392 0.00010 -0.00020 0.00008 -0.00013 2.84379 R71 2.64600 0.00047 -0.00294 -0.00054 -0.00348 2.64251 R72 2.07041 -0.00150 -0.00500 -0.00005 -0.00506 2.06535 R73 2.05556 -0.00107 0.00344 0.00022 0.00366 2.05922 R74 2.06898 0.00059 0.00056 -0.00004 0.00052 2.06950 R75 2.05307 -0.00008 -0.00076 -0.00008 -0.00084 2.05222 R76 2.62953 -0.00084 0.00072 0.00058 0.00129 2.63082 R77 2.05178 -0.00005 -0.00019 -0.00004 -0.00023 2.05155 R78 2.63080 0.00062 -0.00069 -0.00041 -0.00110 2.62970 R79 2.05264 -0.00005 -0.00002 0.00002 -0.00000 2.05264 R80 2.64331 -0.00120 -0.00010 0.00054 0.00044 2.64375 R81 2.85117 0.00075 0.00225 0.00037 0.00262 2.85378 R82 2.07044 0.00017 0.00133 0.00020 0.00153 2.07197 R83 2.06409 -0.00000 0.00023 0.00004 0.00028 2.06437 R84 2.06825 -0.00034 -0.00313 -0.00019 -0.00331 2.06493 A1 1.96871 -0.00076 0.00696 0.00091 0.00782 1.97653 A2 1.94743 0.00018 -0.00637 -0.00176 -0.00806 1.93936 A3 2.05202 0.00000 0.03116 0.00153 0.03270 2.08472 A4 2.16845 0.00178 -0.00852 -0.00094 -0.00953 2.15892 A5 1.99614 -0.00007 -0.02005 0.00011 -0.01995 1.97619 A6 1.22556 -0.00114 -0.00441 0.00002 -0.00439 1.22117 A7 1.99564 -0.00040 -0.01877 -0.00110 -0.01989 1.97574 A8 2.17721 0.00008 -0.00659 0.00035 -0.00623 2.17098 A9 1.97277 0.00144 0.04212 0.00573 0.04786 2.02063 A10 1.93932 -0.00089 -0.00774 -0.00149 -0.00930 1.93002 A11 2.02872 -0.00057 0.00520 -0.00242 0.00276 2.03148 A12 1.22710 0.00094 -0.00220 -0.00057 -0.00279 1.22431 A13 2.09005 0.00057 0.00224 0.00020 0.00244 2.09248 A14 2.04205 -0.00721 -0.00170 -0.00055 -0.00225 2.03980 A15 2.14580 0.00663 -0.00130 0.00027 -0.00104 2.14476 A16 2.06488 -0.00092 -0.00208 -0.00036 -0.00244 2.06243 A17 2.13830 0.00139 -0.00009 -0.00029 -0.00038 2.13792 A18 2.07937 -0.00048 0.00212 0.00062 0.00273 2.08210 A19 2.09013 0.00024 0.00022 0.00019 0.00041 2.09053 A20 2.08122 -0.00082 -0.00104 0.00006 -0.00098 2.08024 A21 2.11137 0.00058 0.00066 -0.00026 0.00040 2.11177 A22 2.11057 -0.00010 -0.00018 -0.00028 -0.00046 2.11011 A23 2.10542 0.00036 0.00050 0.00004 0.00054 2.10596 A24 2.06672 -0.00025 -0.00027 0.00023 -0.00004 2.06668 A25 2.06604 -0.00230 0.00219 0.00076 0.00294 2.06898 A26 2.10922 0.00110 -0.00093 -0.00020 -0.00113 2.10808 A27 2.10779 0.00121 -0.00125 -0.00056 -0.00181 2.10599 A28 2.06552 -0.00022 -0.00091 -0.00009 -0.00101 2.06451 A29 2.10653 0.00041 0.00163 0.00020 0.00183 2.10836 A30 2.11110 -0.00019 -0.00072 -0.00011 -0.00083 2.11028 A31 2.11315 0.00038 -0.00019 -0.00011 -0.00030 2.11285 A32 2.08250 -0.00088 -0.00188 0.00016 -0.00173 2.08077 A33 2.08726 0.00049 0.00199 -0.00005 0.00195 2.08921 A34 2.07392 -0.00021 0.00390 0.00006 0.00396 2.07788 A35 2.13786 0.00143 0.00001 -0.00041 -0.00041 2.13746 A36 2.07080 -0.00123 -0.00412 0.00035 -0.00377 2.06704 A37 2.09123 0.00004 0.00130 0.00026 0.00156 2.09279 A38 2.03513 -0.00630 -0.00933 0.00110 -0.00822 2.02691 A39 2.15620 0.00621 0.00771 -0.00130 0.00642 2.16261 A40 2.03898 -0.00252 -0.00010 0.00020 0.00010 2.03908 A41 2.20382 0.00477 0.00028 -0.00052 -0.00025 2.20358 A42 2.04009 -0.00222 -0.00018 0.00032 0.00014 2.04022 A43 2.16906 0.00009 0.00568 -0.00077 0.00490 2.17396 A44 2.21635 0.00025 -0.00338 0.00112 -0.00228 2.21406 A45 1.89562 -0.00037 -0.00137 -0.00013 -0.00151 1.89411 A46 1.91109 0.00027 0.00690 0.00122 0.00813 1.91923 A47 1.95744 -0.00023 -0.01238 0.00025 -0.01213 1.94531 A48 1.92778 0.00032 0.01028 0.00047 0.01075 1.93852 A49 1.87109 0.00023 -0.00077 -0.00031 -0.00108 1.87001 A50 1.88989 -0.00100 -0.01233 -0.00113 -0.01346 1.87643 A51 1.90456 0.00037 0.00785 -0.00058 0.00726 1.91181 A52 1.95262 -0.00039 -0.00227 0.00004 -0.00223 1.95039 A53 1.95461 0.00035 0.00243 -0.00015 0.00228 1.95689 A54 1.88406 0.00007 -0.00233 -0.00050 -0.00283 1.88123 A55 1.90382 0.00001 0.00201 0.00028 0.00228 1.90610 A56 1.88113 0.00005 -0.00097 0.00016 -0.00081 1.88033 A57 1.88487 -0.00011 0.00105 0.00018 0.00123 1.88610 A58 1.88699 -0.00041 0.00160 0.00021 0.00181 1.88880 A59 1.94702 0.00003 -0.00011 0.00030 0.00019 1.94721 A60 1.96353 -0.00031 -0.00284 -0.00010 -0.00293 1.96060 A61 1.87799 0.00011 -0.00084 -0.00030 -0.00114 1.87685 A62 1.87823 0.00033 0.00131 -0.00011 0.00121 1.87944 A63 1.90675 0.00027 0.00101 -0.00004 0.00097 1.90772 A64 1.96035 0.00053 0.00740 -0.00038 0.00702 1.96737 A65 1.94977 -0.00084 -0.00700 0.00029 -0.00671 1.94306 A66 1.89622 -0.00004 -0.00364 -0.00023 -0.00387 1.89236 A67 1.88787 0.00042 0.00546 -0.00013 0.00533 1.89320 A68 1.88641 -0.00021 -0.00217 0.00016 -0.00201 1.88440 A69 1.88060 0.00014 -0.00026 0.00032 0.00007 1.88067 A70 2.11389 0.00083 0.00318 0.00020 0.00338 2.11728 A71 2.05334 0.00236 0.00026 -0.00128 -0.00101 2.05233 A72 2.11196 -0.00321 -0.00368 0.00120 -0.00248 2.10948 A73 2.06766 -0.00065 -0.00096 0.00020 -0.00077 2.06689 A74 2.12510 0.00100 -0.00655 -0.00158 -0.00814 2.11696 A75 2.08874 -0.00037 0.00812 0.00153 0.00964 2.09838 A76 2.07554 -0.00007 0.00041 0.00013 0.00054 2.07608 A77 2.11202 0.00010 -0.00093 -0.00034 -0.00126 2.11076 A78 2.09547 -0.00004 0.00055 0.00022 0.00077 2.09624 A79 2.09647 0.00005 -0.00024 -0.00000 -0.00024 2.09623 A80 2.08915 -0.00013 0.00073 0.00015 0.00088 2.09002 A81 2.09743 0.00008 -0.00048 -0.00014 -0.00063 2.09681 A82 2.09442 0.00030 0.00045 -0.00017 0.00028 2.09470 A83 2.11709 -0.00031 -0.00067 0.00006 -0.00061 2.11648 A84 2.07167 0.00001 0.00022 0.00011 0.00033 2.07200 A85 2.06403 0.00014 -0.00177 -0.00030 -0.00207 2.06196 A86 2.14023 -0.00120 -0.00023 -0.00004 -0.00027 2.13996 A87 2.07885 0.00106 0.00204 0.00035 0.00239 2.08124 A88 1.97402 0.00027 -0.00472 -0.00057 -0.00528 1.96874 A89 1.93218 -0.00026 -0.00287 -0.00018 -0.00306 1.92913 A90 1.92855 0.00024 0.00867 0.00097 0.00964 1.93818 A91 1.88472 0.00006 -0.00061 -0.00056 -0.00118 1.88354 A92 1.85781 -0.00019 -0.00031 -0.00002 -0.00032 1.85749 A93 1.88274 -0.00014 -0.00007 0.00038 0.00031 1.88305 A94 1.93664 -0.00012 -0.00020 0.00016 -0.00004 1.93660 A95 1.96246 0.00043 0.00585 -0.00003 0.00582 1.96828 A96 1.93301 -0.00054 -0.00769 -0.00034 -0.00803 1.92498 A97 1.87881 -0.00014 0.00382 0.00076 0.00457 1.88338 A98 1.87481 0.00019 0.00346 0.00033 0.00379 1.87860 A99 1.87448 0.00018 -0.00520 -0.00086 -0.00607 1.86841 A100 1.94041 -0.00075 0.00057 0.00100 0.00154 1.94196 A101 2.16125 0.00090 0.00777 -0.00053 0.00724 2.16849 A102 2.18039 -0.00011 -0.00790 -0.00033 -0.00822 2.17217 A103 2.19672 -0.00122 -0.00869 0.00207 -0.00660 2.19013 A104 1.57902 -0.00002 -0.00671 0.00029 -0.00640 1.57262 A105 2.14418 -0.00006 -0.00436 0.00094 -0.00336 2.14082 A106 1.58128 0.00152 0.01238 -0.00015 0.01223 1.59350 A107 2.43252 -0.00281 -0.02589 0.00192 -0.02402 2.40850 A108 2.26873 0.00129 0.01230 -0.00159 0.01071 2.27944 A109 2.26115 -0.00175 0.02297 0.00391 0.02694 2.28809 A110 1.54238 0.00065 -0.00529 -0.00143 -0.00675 1.53562 A111 2.06410 -0.00027 0.00063 -0.00145 -0.00079 2.06330 A112 1.56774 -0.00076 0.00520 0.00022 0.00538 1.57312 A113 2.56408 -0.00319 -0.03801 0.00123 -0.03691 2.52717 A114 2.14900 0.00390 0.02481 -0.00189 0.02288 2.17188 A115 1.94810 0.00024 0.00152 0.00042 0.00193 1.95003 A116 1.93296 -0.00002 -0.00265 -0.00131 -0.00397 1.92899 A117 1.87682 0.00032 0.00849 0.00245 0.01094 1.88776 A118 1.91767 0.00006 -0.01103 -0.00308 -0.01412 1.90354 A119 1.88209 -0.00058 -0.00495 -0.00060 -0.00555 1.87654 A120 1.90461 -0.00003 0.00916 0.00234 0.01148 1.91610 A121 2.10702 0.00146 -0.01704 -0.00206 -0.01910 2.08792 A122 2.05712 -0.00064 0.01809 0.00218 0.02027 2.07739 A123 2.11833 -0.00083 -0.00135 -0.00007 -0.00141 2.11693 A124 2.14073 -0.00038 -0.01803 -0.00123 -0.01925 2.12148 A125 2.06059 0.00004 0.00351 0.00007 0.00359 2.06418 A126 2.08058 0.00034 0.01496 0.00108 0.01604 2.09662 A127 1.94047 -0.00080 -0.00377 0.00016 -0.00361 1.93686 A128 1.96374 0.00040 -0.00202 0.00059 -0.00142 1.96232 A129 1.91298 0.00126 0.01218 -0.00109 0.01109 1.92407 A130 1.88868 -0.00003 -0.00261 -0.00030 -0.00291 1.88577 A131 1.87718 0.00002 0.00523 0.00083 0.00606 1.88324 A132 1.87772 -0.00088 -0.00906 -0.00017 -0.00923 1.86849 A133 2.07119 -0.00013 0.00069 -0.00008 0.00061 2.07180 A134 2.11838 0.00009 -0.00325 -0.00013 -0.00338 2.11500 A135 2.09355 0.00004 0.00261 0.00021 0.00282 2.09637 A136 2.09732 -0.00013 0.00079 0.00016 0.00095 2.09826 A137 2.08828 0.00026 0.00105 -0.00011 0.00094 2.08922 A138 2.09731 -0.00013 -0.00179 -0.00008 -0.00187 2.09543 A139 2.09783 -0.00020 -0.00344 -0.00005 -0.00350 2.09433 A140 2.11009 0.00016 0.00314 0.00014 0.00329 2.11338 A141 2.07524 0.00004 0.00025 -0.00009 0.00016 2.07540 A142 2.06745 0.00027 -0.00244 -0.00023 -0.00267 2.06478 A143 2.12345 0.00004 0.00722 0.00109 0.00830 2.13174 A144 2.09189 -0.00032 -0.00514 -0.00091 -0.00605 2.08583 A145 1.96870 0.00032 0.00433 0.00074 0.00506 1.97376 A146 1.92530 -0.00002 -0.00308 -0.00052 -0.00360 1.92169 A147 1.94470 -0.00010 0.00146 -0.00006 0.00139 1.94610 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-0.00590 0.01125 3.10952 D178 3.00161 -0.00013 0.02073 -0.00585 0.01489 3.01650 D179 -0.08487 -0.00006 0.00980 -0.00429 0.00550 -0.07937 D180 -3.10667 -0.00023 -0.01426 0.00528 -0.00897 -3.11564 D181 0.06543 -0.00003 -0.00277 0.00729 0.00453 0.06997 D182 0.07532 0.00016 -0.00615 0.00381 -0.00235 0.07298 D183 -3.03576 0.00037 0.00534 0.00582 0.01116 -3.02460 D184 2.57310 -0.00022 0.08973 0.02247 0.11220 2.68530 D185 0.45138 0.00011 0.09722 0.02233 0.11955 0.57094 D186 -1.63704 0.00011 0.10169 0.02290 0.12459 -1.51246 D187 -0.62421 -0.00030 0.10049 0.02087 0.12136 -0.50285 D188 -2.74592 0.00004 0.10798 0.02073 0.12871 -2.61721 D189 1.44884 0.00003 0.11245 0.02130 0.13375 1.58258 D190 -3.12055 0.00004 0.00063 0.00164 0.00226 -3.11829 D191 0.03369 0.00002 -0.00579 0.00163 -0.00416 0.02953 D192 0.07420 0.00013 -0.00908 0.00322 -0.00585 0.06835 D193 -3.05475 0.00011 -0.01550 0.00321 -0.01227 -3.06702 D194 -3.14110 -0.00000 -0.00002 0.00006 0.00003 -3.14106 D195 0.02579 -0.00001 -0.00198 0.00142 -0.00056 0.02523 D196 0.01331 -0.00002 -0.00652 0.00005 -0.00646 0.00684 D197 -3.10299 -0.00003 -0.00848 0.00141 -0.00706 -3.11005 D198 3.09881 -0.00010 0.00036 -0.00266 -0.00230 3.09651 D199 -0.03598 0.00010 0.00597 -0.00193 0.00404 -0.03194 D200 -0.01749 -0.00010 -0.00164 -0.00130 -0.00293 -0.02043 D201 3.13091 0.00009 0.00397 -0.00057 0.00341 3.13431 D202 -0.01365 -0.00021 -0.00210 -0.00064 -0.00275 -0.01640 D203 3.09800 -0.00040 -0.01306 -0.00258 -0.01563 3.08237 D204 3.13466 -0.00001 0.00347 0.00008 0.00353 3.13820 D205 -0.03688 -0.00021 -0.00749 -0.00186 -0.00934 -0.04622 D206 -1.26179 -0.00031 -0.14594 -0.03672 -0.18265 -1.44444 D207 2.92973 -0.00009 -0.13884 -0.03629 -0.17512 2.75461 D208 0.83610 -0.00012 -0.13354 -0.03498 -0.16852 0.66758 D209 1.91074 -0.00011 -0.13436 -0.03469 -0.16906 1.74168 D210 -0.18093 0.00010 -0.12726 -0.03426 -0.16152 -0.34245 D211 -2.27456 0.00008 -0.12197 -0.03296 -0.15492 -2.42948 Item Value Threshold Converged? Maximum Force 0.007212 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.642562 0.001800 NO RMS Displacement 0.132838 0.001200 NO Predicted change in Energy=-1.330862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:52:09 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.02D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.245197 -0.016129 -1.074351 2 13 0 2.534386 -0.070501 0.934757 3 6 0 -1.218133 2.431580 0.283402 4 6 0 -2.339827 3.215960 0.512101 5 1 0 -3.283064 2.717578 0.696090 6 6 0 -2.301735 4.618834 0.464702 7 1 0 -3.201925 5.189515 0.667737 8 6 0 -1.132069 5.244807 0.116921 9 1 0 -1.078252 6.326725 0.046946 10 6 0 0.025601 4.490324 -0.197680 11 6 0 1.186772 5.179700 -0.630265 12 1 0 1.149883 6.263151 -0.689192 13 6 0 2.322052 4.494222 -0.975285 14 1 0 3.212444 5.017361 -1.307872 15 6 0 2.338866 3.093472 -0.861851 16 1 0 3.256020 2.558791 -1.079643 17 6 0 1.237473 2.367779 -0.430973 18 6 0 0.017393 3.047184 -0.101558 19 6 0 -2.169386 0.397581 1.248432 20 6 0 -2.106395 0.686741 2.760234 21 6 0 -1.970265 -0.641517 3.547959 22 1 0 -1.122972 -1.230576 3.201963 23 1 0 -2.873195 -1.245679 3.491486 24 1 0 -1.795145 -0.390836 4.597690 25 6 0 -3.392395 1.379991 3.256362 26 1 0 -3.295075 1.551733 4.332827 27 1 0 -4.271593 0.752452 3.101714 28 1 0 -3.551902 2.348160 2.779385 29 6 0 -0.882921 1.559718 3.107349 30 1 0 -0.987319 2.587026 2.761128 31 1 0 0.034080 1.143977 2.685354 32 1 0 -0.770289 1.580038 4.194262 33 6 0 -3.795131 -1.521863 1.176308 34 6 0 -5.167881 -1.206816 1.261262 35 6 0 -6.041226 -2.171156 1.770394 36 1 0 -7.097602 -1.932917 1.852078 37 6 0 -5.576711 -3.428111 2.152068 38 1 0 -6.266735 -4.166095 2.549387 39 6 0 -4.229904 -3.740602 2.002854 40 1 0 -3.867418 -4.727582 2.276374 41 6 0 -3.318332 -2.804846 1.499591 42 6 0 -5.701410 0.112388 0.760865 43 1 0 -5.213151 0.971401 1.228113 44 1 0 -6.773897 0.189685 0.953305 45 1 0 -5.544959 0.216158 -0.317341 46 6 0 -1.877104 -3.206158 1.315309 47 1 0 -1.499851 -3.727287 2.200020 48 1 0 -1.225272 -2.357708 1.123849 49 1 0 -1.778235 -3.885793 0.462703 50 6 0 2.018987 0.289734 -1.312728 51 53 0 -3.647040 1.434775 -2.571497 52 53 0 -1.107672 -1.891077 -2.294370 53 53 0 1.654631 -1.784215 2.534435 54 53 0 4.335625 1.376699 1.925400 55 7 0 -1.403500 1.023448 0.307875 56 7 0 -2.922336 -0.531528 0.636437 57 7 0 1.426952 0.959018 -0.293699 58 7 0 2.818635 -0.674447 -0.857763 59 6 0 1.767950 0.568196 -2.761537 60 1 0 2.636746 1.020064 -3.242415 61 1 0 0.911554 1.229856 -2.880237 62 1 0 1.572712 -0.382328 -3.261897 63 6 0 3.591746 -1.539495 -1.687235 64 6 0 3.244015 -2.899819 -1.789331 65 6 0 2.131970 -3.492231 -0.966511 66 6 0 3.997473 -3.713884 -2.640801 67 1 0 3.721778 -4.759433 -2.741767 68 6 0 5.086495 -3.207565 -3.344944 69 1 0 5.660382 -3.853495 -4.002232 70 6 0 5.455275 -1.875874 -3.180344 71 1 0 6.329170 -1.486808 -3.694914 72 6 0 4.726111 -1.022266 -2.345533 73 6 0 5.202002 0.395024 -2.132485 74 1 0 4.662897 1.126425 -2.746162 75 1 0 6.258976 0.479716 -2.395174 76 1 0 5.091836 0.702028 -1.089587 77 1 0 1.699172 -4.364048 -1.463633 78 1 0 1.330065 -2.779303 -0.776487 79 1 0 2.512503 -3.815008 0.008332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0540351 0.0341698 0.0330153 Leave Link 202 at Sun Oct 29 08:52:09 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5538.1006475777 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2604503593 Hartrees. Nuclear repulsion after empirical dispersion term = 5537.8401972184 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:52:09 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29260 LenP2D= 85615. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 777 779 779 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:52:12 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:52:13 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000426 -0.001112 0.000247 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999308 -0.032324 -0.018263 0.002087 Ang= -4.26 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 8.92D-02 Max alpha theta= 4.639 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 08:52:14 2023, MaxMem= 1073741824 cpu: 10.0 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28023350433 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28023350433 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 1.58D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 51.914 Goal= None Shift= 0.000 GapD= 51.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.49D-04 MaxDP=8.60D-03 OVMax= 8.69D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 E= -2029.28308877686 Delta-E= -0.002855272537 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28308877686 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.58D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.772D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.771D-01 0.108D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.15D-03 DE=-2.86D-03 OVMax= 2.11D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.04D+00 E= -2029.28311605839 Delta-E= -0.000027281524 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28311605839 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.59D-05 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: -0.527D-01 0.687D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.245D-01 0.319D+00 0.705D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.72D-03 DE=-2.73D-05 OVMax= 2.85D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.04D+00 3.28D-01 E= -2029.28309673001 Delta-E= 0.000019328375 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2029.28311605839 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 1.59D-05 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 Coeff-Com: -0.115D-01 0.128D+00 0.540D+00 0.343D+00 Coeff-En: 0.000D+00 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.481D-02 0.540D-01 0.586D+00 0.364D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=9.23D-04 DE= 1.93D-05 OVMax= 1.61D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28304690915 Delta-E= 0.000049820858 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28304690915 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=9.23D-04 DE= 4.98D-05 OVMax= 8.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -2029.28306949462 Delta-E= -0.000022585471 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28306949462 IErMin= 2 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D+00 0.885D+00 Coeff: 0.115D+00 0.885D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=5.40D-04 DE=-2.26D-05 OVMax= 1.39D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.70D-06 CP: 1.00D+00 1.01D+00 E= -2029.28306333378 Delta-E= 0.000006160847 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28306949462 IErMin= 2 ErrMin= 3.66D-05 ErrMax= 7.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.647D+00 0.355D+00 Coeff: -0.185D-02 0.647D+00 0.355D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=3.67D-04 DE= 6.16D-06 OVMax= 9.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.96D-07 CP: 1.00D+00 1.01D+00 3.61D-01 E= -2029.28307211623 Delta-E= -0.000008782456 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28307211623 IErMin= 4 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.415D+00 0.237D+00 0.352D+00 Coeff: -0.365D-02 0.415D+00 0.237D+00 0.352D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.08D-07 MaxDP=4.64D-05 DE=-8.78D-06 OVMax= 9.56D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.01D+00 3.69D-01 4.59D-01 E= -2029.28307226725 Delta-E= -0.000000151019 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28307226725 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.238D+00 0.136D+00 0.232D+00 0.396D+00 Coeff: -0.229D-02 0.238D+00 0.136D+00 0.232D+00 0.396D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.12D-05 DE=-1.51D-07 OVMax= 1.96D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.44D-08 CP: 1.00D+00 1.01D+00 3.66D-01 4.63D-01 6.75D-01 E= -2029.28307227388 Delta-E= -0.000000006628 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28307227388 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 6.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.107D+00 0.617D-01 0.108D+00 0.229D+00 0.495D+00 Coeff: -0.106D-02 0.107D+00 0.617D-01 0.108D+00 0.229D+00 0.495D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=2.44D-06 DE=-6.63D-09 OVMax= 5.78D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.01D+00 3.67D-01 4.60D-01 6.92D-01 CP: 8.74D-01 E= -2029.28307227407 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28307227407 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.156D-01 0.910D-02 0.175D-01 0.574D-01 0.325D+00 Coeff-Com: 0.576D+00 Coeff: -0.167D-03 0.156D-01 0.910D-02 0.175D-01 0.574D-01 0.325D+00 Coeff: 0.576D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.07D-06 DE=-1.86D-10 OVMax= 2.36D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.69D-09 CP: 1.00D+00 1.01D+00 3.67D-01 4.62D-01 7.00D-01 CP: 9.06D-01 6.91D-01 E= -2029.28307227411 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28307227411 IErMin= 8 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.232D-02-0.124D-02-0.117D-02 0.103D-01 0.150D+00 Coeff-Com: 0.361D+00 0.483D+00 Coeff: 0.147D-04-0.232D-02-0.124D-02-0.117D-02 0.103D-01 0.150D+00 Coeff: 0.361D+00 0.483D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=2.95D-07 DE=-4.18D-11 OVMax= 7.51D-07 SCF Done: E(RB3LYP) = -2029.28307227 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0225 KE= 1.984614850061D+03 PE=-1.579159631668D+04 EE= 6.239858197131D+03 Leave Link 502 at Sun Oct 29 08:55:56 2023, MaxMem= 1073741824 cpu: 1771.2 elap: 221.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29260 LenP2D= 85615. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 08:55:58 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 08:55:58 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 08:57:27 2023, MaxMem= 1073741824 cpu: 710.5 elap: 89.0 (Enter /opt/g16/l716.exe) Dipole =-4.64196070D-01 7.01926636D-01 6.47294044D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000672707 -0.000623733 -0.000180034 2 13 0.001201029 0.001689329 0.001310738 3 6 0.000514230 0.000124936 -0.000086749 4 6 -0.000288055 -0.000225140 -0.000251158 5 1 0.000251838 -0.000073420 -0.000030185 6 6 -0.000159405 0.000389880 0.000141299 7 1 0.000072643 -0.000031349 -0.000085826 8 6 0.000654861 0.000137002 -0.000059284 9 1 -0.000078078 0.000017903 -0.000021580 10 6 -0.000595786 -0.000652703 -0.000013498 11 6 0.000381414 0.000313959 0.000059864 12 1 -0.000018073 -0.000001887 -0.000021901 13 6 -0.000318599 -0.000341662 -0.000048960 14 1 -0.000043401 0.000014063 0.000108854 15 6 -0.000152481 0.000682073 0.000055184 16 1 -0.000132209 -0.000018609 -0.000276698 17 6 0.001171540 -0.000936073 0.000090150 18 6 -0.000360379 0.000242837 -0.000055558 19 6 0.001639659 0.000006097 0.000668703 20 6 -0.001062541 -0.001633241 -0.001001336 21 6 0.000251010 0.001067301 0.000714942 22 1 0.000023514 -0.000104995 -0.000093080 23 1 0.000151094 -0.000312273 0.000039045 24 1 -0.000020224 -0.000096749 -0.000109109 25 6 0.000843225 0.000379076 0.000011298 26 1 -0.000145767 -0.000026782 0.000003774 27 1 -0.000157053 -0.000154422 0.000059073 28 1 0.000021009 0.000063032 0.000033647 29 6 0.000215385 0.000152964 0.000383385 30 1 0.000001996 -0.000010835 -0.000037274 31 1 0.000019022 -0.000187419 -0.000149646 32 1 -0.000126377 0.000081373 -0.000082763 33 6 0.000472521 0.000168472 0.000044638 34 6 -0.000145381 0.000234301 0.000010480 35 6 -0.000012705 0.000192229 0.000181448 36 1 0.000056102 -0.000004722 -0.000023908 37 6 -0.000112146 -0.000177775 -0.000110838 38 1 0.000025454 -0.000030846 0.000017915 39 6 0.000358761 -0.000133476 0.000058243 40 1 -0.000061478 -0.000039254 0.000043805 41 6 -0.000450842 0.000156442 0.000041928 42 6 0.000034946 0.000130136 -0.000067305 43 1 0.000051214 -0.000139294 0.000206465 44 1 0.000099163 0.000037224 -0.000079728 45 1 0.000190934 -0.000139988 0.000045415 46 6 0.000536164 -0.000062342 0.000172964 47 1 -0.000029004 0.000129427 -0.000099181 48 1 -0.000431046 0.000419825 -0.000034053 49 1 -0.000066972 -0.000123026 -0.000012335 50 6 0.001745031 0.000961873 0.001405087 51 53 0.000165024 -0.000077899 0.000202901 52 53 0.000004859 0.000376397 0.000227918 53 53 -0.000267680 -0.000227150 0.000137794 54 53 -0.000232765 -0.000142963 0.000056888 55 7 -0.000507807 -0.000061040 0.001089994 56 7 -0.001109602 0.000509491 -0.001819977 57 7 -0.002213964 0.000166010 -0.001435524 58 7 -0.001971764 -0.001308113 -0.001610564 59 6 -0.000340062 -0.001260919 0.000131876 60 1 -0.000310340 0.000763626 -0.000626542 61 1 0.000243817 0.000301271 0.000027105 62 1 0.000164947 0.000068026 0.000354437 63 6 0.000699271 -0.000651235 0.000070659 64 6 0.000181928 0.001021736 -0.000189051 65 6 0.001045341 0.000328752 0.000304219 66 6 -0.000193354 -0.000171941 0.000169196 67 1 -0.000094302 -0.000196770 0.000024075 68 6 0.000354025 -0.000284480 -0.000286424 69 1 0.000084105 -0.000134949 0.000012471 70 6 0.000039709 0.000429914 -0.000176631 71 1 0.000004284 0.000106508 -0.000020882 72 6 -0.000877054 0.000305105 0.000499181 73 6 0.000273283 -0.000000354 -0.000428214 74 1 0.000246186 -0.000327381 0.000438307 75 1 -0.000057314 0.000057880 0.000191195 76 1 -0.000000219 0.000055595 -0.000023008 77 1 -0.000153163 -0.000240154 -0.000071789 78 1 -0.000671066 -0.000483810 0.000170382 79 1 0.000150624 -0.000430895 -0.000296348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213964 RMS 0.000515828 Leave Link 716 at Sun Oct 29 08:57:27 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707224 RMS 0.000312598 Search for a local minimum. Step number 49 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31260D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 49 DE= -4.22D-05 DEPred=-1.33D-05 R= 3.17D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.4270D+00 5.1433D-01 Trust test= 3.17D+00 RLast= 1.71D-01 DXMaxT set to 8.49D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 ITU= -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00057 0.00240 0.00256 0.00303 Eigenvalues --- 0.00328 0.00421 0.00566 0.00813 0.01012 Eigenvalues --- 0.01083 0.01349 0.01484 0.01499 0.01539 Eigenvalues --- 0.01545 0.01572 0.01644 0.01657 0.01693 Eigenvalues --- 0.01741 0.01753 0.01815 0.01836 0.01915 Eigenvalues --- 0.01929 0.01970 0.01994 0.02020 0.02034 Eigenvalues --- 0.02058 0.02086 0.02101 0.02103 0.02106 Eigenvalues --- 0.02126 0.02129 0.02140 0.02147 0.02152 Eigenvalues --- 0.02158 0.02201 0.02230 0.02252 0.02288 Eigenvalues --- 0.02362 0.02536 0.02971 0.03478 0.04257 Eigenvalues --- 0.04307 0.04678 0.04955 0.05213 0.05255 Eigenvalues --- 0.05293 0.05616 0.05741 0.05790 0.05836 Eigenvalues --- 0.05884 0.05959 0.06264 0.06760 0.07063 Eigenvalues --- 0.07104 0.07145 0.07288 0.07307 0.07376 Eigenvalues --- 0.07391 0.07421 0.07746 0.08108 0.08381 Eigenvalues --- 0.08686 0.08854 0.08928 0.09056 0.09909 Eigenvalues --- 0.11766 0.12856 0.13193 0.14088 0.14736 Eigenvalues --- 0.15094 0.15442 0.15650 0.15815 0.15938 Eigenvalues --- 0.15958 0.15969 0.15982 0.15987 0.15988 Eigenvalues --- 0.15994 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16011 Eigenvalues --- 0.16020 0.16025 0.16034 0.16058 0.16063 Eigenvalues --- 0.16088 0.16104 0.16124 0.16164 0.16217 Eigenvalues --- 0.16296 0.16456 0.17166 0.17990 0.18717 Eigenvalues --- 0.19763 0.20250 0.22009 0.22049 0.22085 Eigenvalues --- 0.22161 0.22255 0.23141 0.23442 0.23550 Eigenvalues --- 0.23621 0.23661 0.23933 0.24606 0.24776 Eigenvalues --- 0.24862 0.25037 0.25137 0.25158 0.25367 Eigenvalues --- 0.25762 0.26114 0.26569 0.28370 0.28776 Eigenvalues --- 0.28844 0.29457 0.31202 0.31766 0.32169 Eigenvalues --- 0.32319 0.32596 0.32941 0.32962 0.33092 Eigenvalues --- 0.33269 0.33331 0.33371 0.33427 0.33551 Eigenvalues --- 0.33693 0.33748 0.33838 0.33919 0.33934 Eigenvalues --- 0.33957 0.33967 0.33989 0.34020 0.34033 Eigenvalues --- 0.34060 0.34063 0.34095 0.34165 0.34268 Eigenvalues --- 0.34292 0.34539 0.34691 0.34814 0.34819 Eigenvalues --- 0.34823 0.34828 0.34907 0.34945 0.34975 Eigenvalues --- 0.34992 0.35038 0.35067 0.35112 0.35413 Eigenvalues --- 0.36161 0.37263 0.37607 0.38059 0.39075 Eigenvalues --- 0.39591 0.40055 0.40371 0.40635 0.40837 Eigenvalues --- 0.41146 0.41292 0.41599 0.41960 0.42333 Eigenvalues --- 0.42549 0.42612 0.42870 0.43983 0.45175 Eigenvalues --- 0.45206 0.45252 0.45391 0.46011 0.46281 Eigenvalues --- 0.46435 0.46549 0.49524 0.49789 0.50152 Eigenvalues --- 0.52515 0.55462 0.64621 0.66214 1.48684 Eigenvalues --- 2.54282 RFO step: Lambda=-7.05558266D-05 EMin= 3.61878379D-05 Quartic linear search produced a step of 0.31871. Iteration 1 RMS(Cart)= 0.02116253 RMS(Int)= 0.00032329 Iteration 2 RMS(Cart)= 0.00035044 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000178 ITry= 1 IFail=0 DXMaxC= 1.34D-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 4.74759 0.00017 0.00007 0.00095 0.00102 4.74861 R2 4.74236 -0.00019 0.00047 0.00036 0.00083 4.74319 R3 3.63483 -0.00018 -0.00107 -0.00396 -0.00503 3.62980 R4 3.61079 0.00030 0.00031 0.00258 0.00289 3.61367 R5 4.73178 -0.00004 0.00000 0.00133 0.00133 4.73311 R6 4.75078 0.00004 -0.00007 0.00081 0.00074 4.75152 R7 3.68154 -0.00127 0.00059 -0.00088 -0.00028 3.68125 R8 3.61460 -0.00043 0.00026 0.00167 0.00193 3.61653 R9 2.62240 -0.00007 0.00002 -0.00012 -0.00011 2.62230 R10 2.70811 0.00046 -0.00005 0.00052 0.00048 2.70859 R11 2.68434 0.00002 -0.00004 0.00014 0.00010 2.68443 R12 2.04574 0.00026 -0.00002 -0.00022 -0.00024 2.04550 R13 2.65354 0.00022 0.00001 0.00030 0.00032 2.65385 R14 2.05037 0.00005 -0.00000 0.00003 0.00003 2.05040 R15 2.59169 -0.00015 0.00003 -0.00025 -0.00022 2.59147 R16 2.05132 0.00002 0.00001 0.00008 0.00009 2.05141 R17 2.67809 0.00057 -0.00011 -0.00019 -0.00029 2.67780 R18 2.67961 0.00002 0.00003 -0.00001 0.00002 2.67963 R19 2.73323 -0.00019 -0.00004 -0.00050 -0.00055 2.73268 R20 2.05164 -0.00000 0.00001 0.00007 0.00008 2.05172 R21 2.58953 0.00030 -0.00005 -0.00029 -0.00034 2.58919 R22 2.05023 0.00006 -0.00000 0.00005 0.00005 2.05028 R23 2.65589 -0.00019 0.00010 0.00028 0.00038 2.65627 R24 2.04797 0.00011 -0.00004 -0.00010 -0.00015 2.04782 R25 2.62213 0.00053 -0.00019 -0.00057 -0.00075 2.62138 R26 2.71141 0.00019 0.00005 0.00063 0.00067 2.71209 R27 2.69864 -0.00027 0.00010 0.00010 0.00020 2.69884 R28 2.91111 0.00008 0.00016 -0.00044 -0.00028 2.91083 R29 2.57928 0.00093 -0.00036 0.00155 0.00119 2.58047 R30 2.53865 -0.00150 0.00036 -0.00039 -0.00004 2.53862 R31 2.92957 -0.00076 0.00009 -0.00037 -0.00028 2.92929 R32 2.91566 0.00059 -0.00015 0.00007 -0.00008 2.91558 R33 2.91500 -0.00010 0.00023 0.00052 0.00075 2.91575 R34 2.05677 0.00002 0.00005 0.00036 0.00041 2.05718 R35 2.05580 0.00031 -0.00008 0.00035 0.00027 2.05606 R36 2.06616 0.00008 -0.00002 -0.00005 -0.00007 2.06608 R37 2.06814 -0.00002 0.00002 0.00010 0.00012 2.06826 R38 2.06206 -0.00001 0.00002 0.00015 0.00017 2.06223 R39 2.06171 0.00007 -0.00001 -0.00017 -0.00019 2.06152 R40 2.05809 -0.00002 0.00005 0.00044 0.00049 2.05858 R41 2.06302 0.00002 -0.00006 -0.00011 -0.00018 2.06284 R42 2.06532 0.00008 -0.00006 -0.00020 -0.00026 2.06507 R43 2.66640 0.00030 0.00004 0.00076 0.00080 2.66720 R44 2.65767 -0.00035 0.00001 -0.00022 -0.00021 2.65746 R45 2.69509 -0.00021 -0.00005 -0.00012 -0.00017 2.69492 R46 2.64014 0.00005 -0.00004 -0.00013 -0.00017 2.63998 R47 2.85051 0.00007 -0.00002 -0.00026 -0.00028 2.85023 R48 2.05221 0.00005 -0.00000 0.00000 -0.00000 2.05221 R49 2.63302 0.00025 -0.00001 0.00006 0.00005 2.63307 R50 2.05156 0.00003 -0.00000 0.00006 0.00006 2.05162 R51 2.62788 -0.00007 0.00002 -0.00018 -0.00016 2.62772 R52 2.05306 0.00004 -0.00000 0.00000 -0.00000 2.05306 R53 2.64553 0.00021 -0.00001 0.00010 0.00009 2.64562 R54 2.84851 -0.00011 -0.00003 -0.00051 -0.00054 2.84797 R55 2.06545 -0.00023 0.00013 0.00014 0.00027 2.06572 R56 2.06425 0.00010 -0.00001 0.00002 0.00001 2.06425 R57 2.06817 -0.00003 -0.00005 -0.00001 -0.00005 2.06812 R58 2.06716 0.00003 -0.00001 -0.00003 -0.00004 2.06712 R59 2.05399 0.00059 -0.00014 -0.00015 -0.00029 2.05371 R60 2.06890 0.00008 0.00003 0.00030 0.00033 2.06922 R61 2.56117 0.00041 -0.00004 0.00180 0.00176 2.56292 R62 2.51843 0.00171 -0.00030 0.00009 -0.00020 2.51822 R63 2.82803 -0.00014 0.00017 -0.00040 -0.00023 2.82780 R64 2.69512 -0.00009 -0.00003 0.00033 0.00030 2.69542 R65 2.06165 0.00040 0.00006 0.00036 0.00042 2.06207 R66 2.05737 0.00037 -0.00010 0.00028 0.00018 2.05755 R67 2.06316 0.00013 -0.00020 -0.00013 -0.00033 2.06283 R68 2.66030 0.00031 -0.00007 -0.00016 -0.00022 2.66008 R69 2.66422 0.00036 -0.00015 0.00016 0.00001 2.66423 R70 2.84379 0.00059 0.00003 -0.00038 -0.00035 2.84344 R71 2.64251 0.00026 -0.00008 0.00004 -0.00004 2.64247 R72 2.06535 0.00011 0.00014 0.00050 0.00064 2.06599 R73 2.05922 -0.00083 -0.00004 -0.00004 -0.00008 2.05914 R74 2.06950 0.00037 -0.00003 -0.00011 -0.00014 2.06935 R75 2.05222 0.00017 -0.00000 0.00007 0.00007 2.05229 R76 2.63082 -0.00028 0.00016 0.00008 0.00024 2.63107 R77 2.05155 0.00003 -0.00001 0.00006 0.00006 2.05161 R78 2.62970 0.00041 -0.00011 -0.00036 -0.00047 2.62923 R79 2.05264 0.00003 0.00001 0.00003 0.00004 2.05268 R80 2.64375 -0.00038 0.00018 0.00041 0.00058 2.64433 R81 2.85378 -0.00037 0.00005 -0.00038 -0.00033 2.85345 R82 2.07197 0.00016 0.00002 -0.00012 -0.00010 2.07188 R83 2.06437 0.00008 0.00001 0.00006 0.00007 2.06444 R84 2.06493 0.00004 0.00004 0.00018 0.00021 2.06514 A1 1.97653 -0.00042 0.00006 -0.00009 -0.00004 1.97649 A2 1.93936 0.00023 -0.00034 0.00105 0.00071 1.94007 A3 2.08472 -0.00016 -0.00048 -0.00111 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0.00096 -0.00013 0.94926 D92 -1.19731 0.00015 -0.00110 0.00178 0.00068 -1.19662 D93 3.01220 0.00011 -0.00100 0.00154 0.00054 3.01274 D94 3.06630 -0.00011 -0.00047 0.00197 0.00150 3.06780 D95 0.91960 -0.00008 -0.00047 0.00279 0.00232 0.92192 D96 -1.15408 -0.00013 -0.00037 0.00256 0.00218 -1.15190 D97 -1.16321 0.00003 -0.00100 0.00273 0.00173 -1.16147 D98 2.97328 0.00006 -0.00101 0.00356 0.00255 2.97583 D99 0.89960 0.00002 -0.00091 0.00332 0.00241 0.90201 D100 3.13289 -0.00005 0.00129 0.01054 0.01184 -3.13845 D101 1.07146 -0.00001 0.00131 0.01109 0.01240 1.08386 D102 -1.07774 -0.00002 0.00125 0.01079 0.01204 -1.06570 D103 1.03252 0.00009 0.00085 0.01090 0.01175 1.04427 D104 -1.02891 0.00014 0.00087 0.01145 0.01231 -1.01660 D105 3.10508 0.00013 0.00080 0.01114 0.01195 3.11702 D106 -0.99789 -0.00009 0.00109 0.00751 0.00860 -0.98929 D107 -3.05933 -0.00004 0.00110 0.00806 0.00917 -3.05016 D108 1.07466 -0.00005 0.00104 0.00776 0.00880 1.08346 D109 1.24229 -0.00011 0.00297 0.00555 0.00853 1.25082 D110 -0.88980 -0.00016 0.00327 0.00703 0.01031 -0.87949 D111 -2.95570 -0.00007 0.00293 0.00569 0.00862 -2.94708 D112 -2.94046 0.00001 0.00310 0.00506 0.00816 -2.93230 D113 1.21063 -0.00005 0.00340 0.00654 0.00994 1.22058 D114 -0.85527 0.00005 0.00306 0.00520 0.00826 -0.84701 D115 -0.91412 -0.00000 0.00280 0.00614 0.00894 -0.90518 D116 -3.04620 -0.00006 0.00310 0.00762 0.01072 -3.03549 D117 1.17108 0.00004 0.00275 0.00628 0.00903 1.18012 D118 0.08124 0.00004 -0.00011 0.00195 0.00184 0.08308 D119 -3.01323 0.00013 -0.00063 0.00395 0.00332 -3.00991 D120 3.12651 -0.00002 0.00044 0.00369 0.00413 3.13065 D121 0.03204 0.00007 -0.00007 0.00569 0.00561 0.03766 D122 -0.07910 0.00003 -0.00003 -0.00207 -0.00210 -0.08120 D123 3.05445 0.00009 0.00023 -0.00419 -0.00396 3.05049 D124 -3.12123 -0.00003 -0.00056 -0.00385 -0.00440 -3.12564 D125 0.01232 0.00002 -0.00030 -0.00597 -0.00627 0.00605 D126 -1.56118 0.00016 -0.00077 -0.00677 -0.00754 -1.56872 D127 1.66310 0.00023 -0.00254 -0.00718 -0.00972 1.65338 D128 1.48454 0.00018 -0.00025 -0.00505 -0.00529 1.47925 D129 -1.57436 0.00025 -0.00202 -0.00546 -0.00748 -1.58184 D130 3.12736 -0.00000 0.00000 0.00056 0.00056 3.12792 D131 -0.03012 -0.00007 0.00020 -0.00040 -0.00020 -0.03032 D132 -0.06084 -0.00006 0.00050 -0.00142 -0.00092 -0.06176 D133 3.06487 -0.00013 0.00069 -0.00238 -0.00169 3.06318 D134 -0.98629 0.00006 -0.00642 -0.02253 -0.02895 -1.01524 D135 -3.09671 0.00004 -0.00621 -0.02168 -0.02790 -3.12461 D136 1.09713 0.00015 -0.00641 -0.02188 -0.02829 1.06884 D137 2.20326 0.00015 -0.00694 -0.02049 -0.02743 2.17583 D138 0.09285 0.00013 -0.00673 -0.01965 -0.02638 0.06647 D139 -1.99650 0.00024 -0.00693 -0.01984 -0.02677 -2.02327 D140 3.13777 0.00006 -0.00023 0.00059 0.00036 3.13813 D141 -0.02109 0.00004 -0.00013 -0.00097 -0.00111 -0.02220 D142 -0.01990 -0.00001 -0.00004 -0.00037 -0.00041 -0.02030 D143 3.10443 -0.00002 0.00007 -0.00194 -0.00188 3.10255 D144 -3.11555 -0.00000 -0.00015 0.00144 0.00129 -3.11426 D145 0.02318 0.00004 -0.00002 0.00086 0.00083 0.02401 D146 0.00877 -0.00002 -0.00005 -0.00013 -0.00018 0.00859 D147 -3.13569 0.00002 0.00008 -0.00071 -0.00063 -3.13632 D148 0.02618 -0.00008 0.00011 0.00065 0.00076 0.02694 D149 -3.10765 -0.00013 -0.00014 0.00271 0.00256 -3.10509 D150 -3.11824 -0.00004 0.00023 0.00008 0.00031 -3.11793 D151 0.03112 -0.00009 -0.00002 0.00213 0.00211 0.03323 D152 2.33561 -0.00014 0.00416 0.01908 0.02324 2.35885 D153 0.22035 0.00000 0.00410 0.01857 0.02267 0.24302 D154 -1.86751 -0.00012 0.00428 0.01970 0.02398 -1.84353 D155 -0.81411 -0.00008 0.00442 0.01693 0.02135 -0.79276 D156 -2.92937 0.00006 0.00436 0.01643 0.02078 -2.90859 D157 1.26595 -0.00006 0.00454 0.01755 0.02209 1.28804 D158 0.10788 0.00024 0.00158 0.00104 0.00262 0.11050 D159 2.49347 -0.00002 0.00180 0.00056 0.00236 2.49584 D160 -3.06869 0.00045 0.00222 0.00320 0.00541 -3.06328 D161 -0.68309 0.00018 0.00243 0.00272 0.00515 -0.67794 D162 -0.10982 -0.00022 -0.00162 -0.00098 -0.00260 -0.11242 D163 -3.12767 -0.00023 -0.00203 -0.00232 -0.00434 -3.13201 D164 3.06684 -0.00043 -0.00224 -0.00306 -0.00531 3.06153 D165 0.04898 -0.00044 -0.00266 -0.00439 -0.00705 0.04193 D166 1.92510 -0.00063 -0.01824 -0.05232 -0.07057 1.85453 D167 -0.19799 0.00008 -0.01725 -0.04788 -0.06512 -0.26311 D168 -2.29604 -0.00020 -0.01792 -0.04941 -0.06734 -2.36338 D169 -1.25602 -0.00040 -0.01752 -0.04995 -0.06748 -1.32350 D170 2.90408 0.00031 -0.01653 -0.04551 -0.06203 2.84204 D171 0.80603 0.00003 -0.01720 -0.04704 -0.06424 0.74178 D172 1.43548 -0.00039 -0.00282 -0.01118 -0.01400 1.42148 D173 -1.65988 -0.00039 -0.00354 -0.00882 -0.01236 -1.67224 D174 -1.92187 -0.00044 -0.00257 -0.00931 -0.01188 -1.93375 D175 1.26596 -0.00044 -0.00329 -0.00695 -0.01024 1.25572 D176 -0.07779 0.00031 -0.00325 -0.00147 -0.00472 -0.08250 D177 3.10952 0.00032 -0.00241 -0.00101 -0.00342 3.10610 D178 3.01650 0.00030 -0.00251 -0.00387 -0.00638 3.01012 D179 -0.07937 0.00031 -0.00168 -0.00340 -0.00508 -0.08445 D180 -3.11564 -0.00029 0.00213 0.00054 0.00267 -3.11297 D181 0.06997 -0.00051 0.00241 0.00083 0.00324 0.07321 D182 0.07298 -0.00030 0.00140 0.00290 0.00430 0.07728 D183 -3.02460 -0.00052 0.00169 0.00319 0.00488 -3.01972 D184 2.68530 0.00007 0.00436 -0.02536 -0.02100 2.66430 D185 0.57094 0.00013 0.00408 -0.02566 -0.02158 0.54936 D186 -1.51246 -0.00011 0.00412 -0.02718 -0.02305 -1.53551 D187 -0.50285 0.00008 0.00351 -0.02577 -0.02226 -0.52511 D188 -2.61721 0.00014 0.00324 -0.02607 -0.02283 -2.64005 D189 1.58258 -0.00011 0.00328 -0.02759 -0.02431 1.55827 D190 -3.11829 -0.00009 0.00050 0.00015 0.00066 -3.11763 D191 0.02953 -0.00009 0.00070 0.00126 0.00196 0.03149 D192 0.06835 -0.00014 0.00131 0.00049 0.00181 0.07016 D193 -3.06702 -0.00014 0.00151 0.00160 0.00311 -3.06390 D194 -3.14106 0.00003 0.00002 0.00004 0.00006 -3.14100 D195 0.02523 -0.00014 0.00051 0.00139 0.00190 0.02713 D196 0.00684 0.00003 0.00022 0.00116 0.00138 0.00823 D197 -3.11005 -0.00013 0.00072 0.00251 0.00322 -3.10683 D198 3.09651 0.00020 -0.00086 -0.00188 -0.00273 3.09378 D199 -0.03194 0.00014 -0.00080 -0.00192 -0.00272 -0.03466 D200 -0.02043 0.00004 -0.00036 -0.00053 -0.00089 -0.02132 D201 3.13431 -0.00002 -0.00031 -0.00057 -0.00088 3.13343 D202 -0.01640 0.00007 -0.00014 -0.00020 -0.00035 -0.01675 D203 3.08237 0.00027 -0.00041 -0.00045 -0.00086 3.08150 D204 3.13820 0.00001 -0.00009 -0.00025 -0.00034 3.13786 D205 -0.04622 0.00021 -0.00036 -0.00050 -0.00085 -0.04707 D206 -1.44444 0.00005 -0.00715 -0.01965 -0.02680 -1.47124 D207 2.75461 0.00034 -0.00723 -0.01872 -0.02595 2.72866 D208 0.66758 0.00000 -0.00698 -0.01878 -0.02576 0.64182 D209 1.74168 -0.00017 -0.00686 -0.01939 -0.02625 1.71543 D210 -0.34245 0.00012 -0.00695 -0.01846 -0.02540 -0.36785 D211 -2.42948 -0.00021 -0.00670 -0.01852 -0.02521 -2.45470 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.134091 0.001800 NO RMS Displacement 0.021153 0.001200 NO Predicted change in Energy=-4.116684D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 08:57:28 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.82D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.231233 -0.016131 -1.077147 2 13 0 2.527202 -0.068054 0.941934 3 6 0 -1.225881 2.435670 0.286822 4 6 0 -2.348956 3.219006 0.511954 5 1 0 -3.292993 2.720289 0.690104 6 6 0 -2.310471 4.622135 0.467558 7 1 0 -3.211461 5.192511 0.667980 8 6 0 -1.139593 5.249190 0.126326 9 1 0 -1.085860 6.331348 0.059356 10 6 0 0.019299 4.495689 -0.185413 11 6 0 1.181978 5.185923 -0.612584 12 1 0 1.145707 6.269571 -0.669036 13 6 0 2.317618 4.500840 -0.956483 14 1 0 3.208978 5.024557 -1.285639 15 6 0 2.334399 3.099599 -0.846662 16 1 0 3.251955 2.566006 -1.065045 17 6 0 1.232452 2.373566 -0.419069 18 6 0 0.011105 3.052650 -0.092144 19 6 0 -2.178761 0.397083 1.245783 20 6 0 -2.123090 0.684199 2.758110 21 6 0 -1.991618 -0.645512 3.543881 22 1 0 -1.143052 -1.235097 3.201237 23 1 0 -2.894712 -1.249046 3.480954 24 1 0 -1.822041 -0.397530 4.595122 25 6 0 -3.409906 1.377910 3.251343 26 1 0 -3.311182 1.558445 4.326305 27 1 0 -4.287554 0.746363 3.103723 28 1 0 -3.573726 2.341829 2.767493 29 6 0 -0.900865 1.558612 3.107776 30 1 0 -1.010633 2.587734 2.767848 31 1 0 0.016455 1.150155 2.679646 32 1 0 -0.784596 1.572634 4.194268 33 6 0 -3.798192 -1.524633 1.165986 34 6 0 -5.170822 -1.206968 1.250203 35 6 0 -6.045667 -2.168484 1.761855 36 1 0 -7.101769 -1.928718 1.842581 37 6 0 -5.582968 -3.425237 2.146478 38 1 0 -6.274139 -4.161285 2.545469 39 6 0 -4.237064 -3.740897 1.996577 40 1 0 -3.876732 -4.728294 2.271426 41 6 0 -3.323926 -2.808126 1.490484 42 6 0 -5.701817 0.111087 0.744557 43 1 0 -5.232308 0.971269 1.228895 44 1 0 -6.779187 0.179598 0.911360 45 1 0 -5.519892 0.222653 -0.328835 46 6 0 -1.884558 -3.213190 1.302246 47 1 0 -1.512315 -3.754025 2.177168 48 1 0 -1.228362 -2.364335 1.129243 49 1 0 -1.785655 -3.875613 0.435984 50 6 0 2.007494 0.293509 -1.304922 51 53 0 -3.629684 1.424993 -2.587759 52 53 0 -1.067607 -1.882295 -2.286878 53 53 0 1.652467 -1.777142 2.550392 54 53 0 4.343477 1.371081 1.917753 55 7 0 -1.409027 1.027180 0.310289 56 7 0 -2.923569 -0.534886 0.628242 57 7 0 1.419126 0.964165 -0.283436 58 7 0 2.803509 -0.674515 -0.852068 59 6 0 1.756647 0.579521 -2.752164 60 1 0 2.601783 1.092158 -3.214403 61 1 0 0.865072 1.193441 -2.869201 62 1 0 1.622922 -0.371084 -3.271839 63 6 0 3.566971 -1.543371 -1.686752 64 6 0 3.220423 -2.904712 -1.776993 65 6 0 2.124927 -3.498865 -0.933816 66 6 0 3.961521 -3.721199 -2.636910 67 1 0 3.685922 -4.767623 -2.729075 68 6 0 5.039514 -3.216994 -3.359550 69 1 0 5.603635 -3.865113 -4.023159 70 6 0 5.411012 -1.885285 -3.203536 71 1 0 6.278170 -1.497717 -3.730531 72 6 0 4.693080 -1.028985 -2.361262 73 6 0 5.174066 0.387894 -2.158414 74 1 0 4.645726 1.114697 -2.786654 75 1 0 6.234292 0.464081 -2.410542 76 1 0 5.054645 0.707299 -1.120150 77 1 0 1.672367 -4.361182 -1.430659 78 1 0 1.333817 -2.782606 -0.713690 79 1 0 2.530127 -3.838071 0.025297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0539953 0.0342464 0.0331163 Leave Link 202 at Sun Oct 29 08:57:28 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5540.2863358497 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2607535604 Hartrees. Nuclear repulsion after empirical dispersion term = 5540.0255822893 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 08:57:28 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29265 LenP2D= 85662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 778 779 782 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 08:57:31 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 08:57:31 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000167 0.000657 0.000021 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97889471430 Leave Link 401 at Sun Oct 29 08:57:40 2023, MaxMem= 1073741824 cpu: 67.6 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28118884382 DIIS: error= 8.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28118884382 IErMin= 1 ErrMin= 8.87D-04 ErrMax= 8.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=6.87D-03 OVMax= 6.62D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 E= -2029.28312787907 Delta-E= -0.001939035250 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28312787907 IErMin= 2 ErrMin= 8.25D-05 ErrMax= 8.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.08D-03 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= 0.153 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=9.18D-04 DE=-1.94D-03 OVMax= 1.47D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.03D+00 E= -2029.28314569578 Delta-E= -0.000017816708 Rises=F Damp=F DIIS: error= 9.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28314569578 IErMin= 2 ErrMin= 8.25D-05 ErrMax= 9.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.683D+00 0.369D+00 Coeff: -0.521D-01 0.683D+00 0.369D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=7.58D-04 DE=-1.78D-05 OVMax= 1.05D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28309104931 Delta-E= 0.000054646470 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28309104931 IErMin= 1 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=7.58D-04 DE= 5.46D-05 OVMax= 8.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -2029.28310948353 Delta-E= -0.000018434226 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28310948353 IErMin= 2 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 2.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D+00 0.738D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=1.02D-03 DE=-1.84D-05 OVMax= 1.67D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.86D-06 CP: 1.00D+00 1.00D+00 E= -2029.28309610470 Delta-E= 0.000013378837 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28310948353 IErMin= 2 ErrMin= 7.27D-05 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 7.56D-06 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-01 Coeff-Com: -0.424D-02 0.628D+00 0.376D+00 Coeff-En: 0.000D+00 0.675D+00 0.325D+00 Coeff: -0.199D-02 0.653D+00 0.349D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=5.73D-04 DE= 1.34D-05 OVMax= 1.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 1.01D+00 4.37D-01 E= -2029.28311656738 Delta-E= -0.000020462679 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28311656738 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 7.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.425D+00 0.218D+00 0.361D+00 Coeff: -0.402D-02 0.425D+00 0.218D+00 0.361D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=7.20D-05 DE=-2.05D-05 OVMax= 1.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 1.01D+00 3.75D-01 5.30D-01 E= -2029.28311684952 Delta-E= -0.000000282147 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28311684952 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.195D+00 0.944D-01 0.221D+00 0.492D+00 Coeff: -0.201D-02 0.195D+00 0.944D-01 0.221D+00 0.492D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=9.20D-06 DE=-2.82D-07 OVMax= 1.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 1.00D+00 1.01D+00 3.75D-01 5.35D-01 7.54D-01 E= -2029.28311685311 Delta-E= -0.000000003582 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28311685311 IErMin= 6 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-03 0.714D-01 0.336D-01 0.920D-01 0.257D+00 0.547D+00 Coeff: -0.762D-03 0.714D-01 0.336D-01 0.920D-01 0.257D+00 0.547D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=1.89D-06 DE=-3.58D-09 OVMax= 4.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.01D+00 3.75D-01 5.40D-01 7.61D-01 CP: 8.69D-01 E= -2029.28311685320 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28311685320 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04 0.712D-02 0.270D-02 0.159D-01 0.657D-01 0.341D+00 Coeff-Com: 0.568D+00 Coeff: -0.890D-04 0.712D-02 0.270D-02 0.159D-01 0.657D-01 0.341D+00 Coeff: 0.568D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=8.04D-07 DE=-9.28D-11 OVMax= 2.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 1.00D+00 1.01D+00 3.75D-01 5.43D-01 7.68D-01 CP: 8.90D-01 6.42D-01 E= -2029.28311685329 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28311685329 IErMin= 8 ErrMin= 4.36D-08 ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.334D-02-0.195D-02-0.476D-03 0.102D-01 0.135D+00 Coeff-Com: 0.320D+00 0.541D+00 Coeff: 0.282D-04-0.334D-02-0.195D-02-0.476D-03 0.102D-01 0.135D+00 Coeff: 0.320D+00 0.541D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=2.11D-07 DE=-8.82D-11 OVMax= 4.74D-07 SCF Done: E(RB3LYP) = -2029.28311685 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0225 KE= 1.984611359071D+03 PE=-1.579596637832D+04 EE= 6.242046320108D+03 Leave Link 502 at Sun Oct 29 09:01:15 2023, MaxMem= 1073741824 cpu: 1719.8 elap: 215.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29265 LenP2D= 85662. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:01:17 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:01:17 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:02:47 2023, MaxMem= 1073741824 cpu: 718.7 elap: 90.0 (Enter /opt/g16/l716.exe) Dipole =-4.86067325D-01 6.97605092D-01 6.42155835D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000342255 -0.000991790 0.000062463 2 13 0.001096780 0.001566307 0.001437101 3 6 0.000409226 -0.000005744 -0.000274006 4 6 -0.000421006 -0.000095277 -0.000144187 5 1 0.000324332 -0.000152274 -0.000066364 6 6 0.000028064 0.000319684 0.000138404 7 1 0.000087136 -0.000057031 -0.000082369 8 6 0.000677003 0.000225139 -0.000080294 9 1 -0.000088621 -0.000014539 -0.000010938 10 6 -0.000682905 -0.000608674 -0.000019573 11 6 0.000477081 0.000344030 0.000078495 12 1 -0.000007391 -0.000034313 -0.000019803 13 6 -0.000567518 -0.000432968 -0.000038855 14 1 -0.000033760 0.000016134 0.000114246 15 6 -0.000219171 0.000923512 0.000057272 16 1 -0.000131020 -0.000082463 -0.000331311 17 6 0.001696020 -0.001051164 0.000196602 18 6 -0.000384201 0.000020421 -0.000038349 19 6 0.001479885 0.000311429 0.001103712 20 6 -0.001201685 -0.001434986 -0.000887642 21 6 0.000046705 0.001021829 0.000606417 22 1 0.000001158 -0.000032515 -0.000094903 23 1 0.000031970 -0.000186713 -0.000068944 24 1 -0.000045637 -0.000042433 -0.000144950 25 6 0.001039936 0.000281886 0.000013324 26 1 -0.000201798 -0.000077050 0.000023607 27 1 -0.000175734 -0.000113266 0.000130416 28 1 -0.000022114 0.000098552 0.000036352 29 6 0.000291423 0.000137043 0.000321288 30 1 0.000012631 -0.000143537 -0.000149161 31 1 0.000025337 -0.000316645 -0.000189512 32 1 -0.000079798 0.000069538 -0.000167937 33 6 0.000934603 0.000259333 0.000204012 34 6 -0.000458913 0.000101049 0.000097799 35 6 -0.000020234 0.000123793 0.000191522 36 1 0.000050567 0.000007693 -0.000021411 37 6 0.000009410 -0.000213416 -0.000110295 38 1 0.000019369 -0.000006636 -0.000002713 39 6 0.000285385 -0.000144202 0.000085432 40 1 -0.000085164 -0.000020518 0.000040073 41 6 -0.000350339 0.000056773 0.000176617 42 6 0.000062600 0.000296190 -0.000037481 43 1 -0.000021690 -0.000131098 0.000173024 44 1 0.000097804 -0.000005865 -0.000107286 45 1 0.000225719 -0.000156008 -0.000017600 46 6 0.000371983 -0.000153949 0.000111212 47 1 -0.000014223 0.000158470 -0.000095901 48 1 -0.000584309 0.000566143 -0.000111795 49 1 0.000046472 -0.000093335 -0.000063237 50 6 0.002358700 0.001487720 0.000738169 51 53 0.000102277 -0.000094684 0.000128728 52 53 0.000289527 0.000404395 0.000251809 53 53 -0.000097330 -0.000038512 0.000202853 54 53 -0.000218617 -0.000186552 0.000071130 55 7 -0.000325611 -0.000084733 0.000863600 56 7 -0.001418113 0.000635676 -0.001849833 57 7 -0.002943112 -0.000122026 -0.001283764 58 7 -0.001850428 -0.001478935 -0.001130073 59 6 -0.000679966 -0.001464635 0.000364300 60 1 -0.000205695 0.000819207 -0.000738440 61 1 0.000271705 0.000332720 0.000010713 62 1 0.000211766 0.000244134 0.000329170 63 6 0.000520749 -0.000445103 -0.000451589 64 6 0.000174675 0.000756952 0.000084842 65 6 0.001215474 0.000280737 0.000320224 66 6 -0.000364368 -0.000154229 0.000224090 67 1 -0.000051929 -0.000164099 0.000045889 68 6 0.000406993 -0.000430892 -0.000394902 69 1 0.000091682 -0.000118781 -0.000003788 70 6 0.000180946 0.000673770 -0.000263252 71 1 0.000016138 0.000099360 -0.000005824 72 6 -0.001093649 0.000169759 0.000692762 73 6 0.000349272 0.000183834 -0.000556632 74 1 0.000206091 -0.000334561 0.000487955 75 1 -0.000063070 0.000045495 0.000192379 76 1 -0.000056017 -0.000005496 0.000065826 77 1 -0.000213605 -0.000069161 -0.000151256 78 1 -0.000792691 -0.000625090 0.000164325 79 1 0.000289092 -0.000422808 -0.000431984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002943112 RMS 0.000559911 Leave Link 716 at Sun Oct 29 09:02:48 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949059 RMS 0.000327915 Search for a local minimum. Step number 50 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32791D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 49 50 DE= -4.46D-05 DEPred=-4.12D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.4270D+00 6.3941D-01 Trust test= 1.08D+00 RLast= 2.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00008 0.00056 0.00242 0.00263 0.00295 Eigenvalues --- 0.00328 0.00389 0.00463 0.00679 0.01013 Eigenvalues --- 0.01071 0.01197 0.01489 0.01507 0.01541 Eigenvalues --- 0.01547 0.01571 0.01636 0.01650 0.01672 Eigenvalues --- 0.01740 0.01769 0.01820 0.01839 0.01918 Eigenvalues --- 0.01929 0.01949 0.01993 0.02019 0.02027 Eigenvalues --- 0.02056 0.02086 0.02102 0.02103 0.02106 Eigenvalues --- 0.02123 0.02128 0.02140 0.02145 0.02153 Eigenvalues --- 0.02159 0.02175 0.02215 0.02263 0.02286 Eigenvalues --- 0.02356 0.02615 0.02969 0.03592 0.03883 Eigenvalues --- 0.04281 0.04476 0.05009 0.05213 0.05279 Eigenvalues --- 0.05299 0.05588 0.05743 0.05777 0.05845 Eigenvalues --- 0.05872 0.05981 0.06259 0.06741 0.07060 Eigenvalues --- 0.07100 0.07145 0.07286 0.07309 0.07382 Eigenvalues --- 0.07397 0.07459 0.07660 0.08103 0.08357 Eigenvalues --- 0.08651 0.08846 0.08909 0.09070 0.09865 Eigenvalues --- 0.11739 0.13003 0.13250 0.14101 0.14829 Eigenvalues --- 0.15290 0.15390 0.15574 0.15817 0.15929 Eigenvalues --- 0.15962 0.15972 0.15981 0.15988 0.15989 Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16005 0.16007 0.16010 0.16010 Eigenvalues --- 0.16020 0.16029 0.16032 0.16056 0.16062 Eigenvalues --- 0.16087 0.16108 0.16131 0.16168 0.16202 Eigenvalues --- 0.16310 0.16538 0.17085 0.17806 0.18699 Eigenvalues --- 0.19912 0.20180 0.22018 0.22056 0.22093 Eigenvalues --- 0.22155 0.22701 0.23162 0.23434 0.23537 Eigenvalues --- 0.23657 0.23867 0.23911 0.24595 0.24672 Eigenvalues --- 0.24879 0.25037 0.25131 0.25354 0.25403 Eigenvalues --- 0.25914 0.26107 0.26702 0.28330 0.28548 Eigenvalues --- 0.28864 0.29496 0.31035 0.31682 0.32194 Eigenvalues --- 0.32371 0.32594 0.32941 0.32967 0.33093 Eigenvalues --- 0.33273 0.33317 0.33374 0.33440 0.33568 Eigenvalues --- 0.33679 0.33758 0.33833 0.33898 0.33935 Eigenvalues --- 0.33954 0.33962 0.33988 0.34020 0.34033 Eigenvalues --- 0.34056 0.34061 0.34079 0.34165 0.34262 Eigenvalues --- 0.34383 0.34576 0.34675 0.34807 0.34819 Eigenvalues --- 0.34822 0.34825 0.34874 0.34945 0.34975 Eigenvalues --- 0.34992 0.35029 0.35062 0.35096 0.35391 Eigenvalues --- 0.36302 0.37282 0.37584 0.38187 0.38868 Eigenvalues --- 0.39576 0.40018 0.40403 0.40589 0.40835 Eigenvalues --- 0.41158 0.41272 0.41579 0.41956 0.42277 Eigenvalues --- 0.42547 0.42560 0.42873 0.43814 0.45165 Eigenvalues --- 0.45228 0.45252 0.45398 0.46020 0.46268 Eigenvalues --- 0.46408 0.46539 0.49261 0.49860 0.50216 Eigenvalues --- 0.51674 0.55370 0.63823 0.66615 1.31805 Eigenvalues --- 2.58770 Eigenvalue 1 is 8.18D-05 Eigenvector: D166 D168 D169 D167 D171 1 -0.35323 -0.34626 -0.33290 -0.32964 -0.32593 D170 D206 D137 D139 D207 1 -0.30931 -0.14539 -0.14134 -0.14063 -0.14037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 RFO step: Lambda=-2.59989880D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -4.46D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1917376791D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.72D-03 Info= 0 Equed=N FErr= 4.75D-14 BErr= 1.10D-16 DidBck=T Rises=F RFO-DIIS coefs: -0.12404 1.12404 Iteration 1 RMS(Cart)= 0.07896400 RMS(Int)= 0.00269488 Iteration 2 RMS(Cart)= 0.00384484 RMS(Int)= 0.00004257 Iteration 3 RMS(Cart)= 0.00001469 RMS(Int)= 0.00004127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004127 ITry= 1 IFail=0 DXMaxC= 3.94D-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 4.74861 0.00008 -0.00115 0.00370 0.00255 4.75116 R2 4.74319 -0.00036 -0.00093 0.00946 0.00852 4.75171 R3 3.62980 0.00024 0.00565 -0.02108 -0.01547 3.61433 R4 3.61367 0.00006 -0.00324 0.01057 0.00736 3.62103 R5 4.73311 -0.00013 -0.00149 0.00448 0.00298 4.73609 R6 4.75152 -0.00000 -0.00083 0.00083 -0.00001 4.75151 R7 3.68125 -0.00156 0.00032 -0.01608 -0.01575 3.66550 R8 3.61653 -0.00060 -0.00217 0.00557 0.00334 3.61987 R9 2.62230 -0.00007 0.00012 -0.00021 -0.00009 2.62220 R10 2.70859 0.00045 -0.00054 0.00352 0.00298 2.71157 R11 2.68443 -0.00010 -0.00011 0.00190 0.00179 2.68623 R12 2.04550 0.00036 0.00026 -0.00001 0.00025 2.04576 R13 2.65385 0.00011 -0.00036 0.00163 0.00128 2.65513 R14 2.05040 0.00005 -0.00004 0.00022 0.00018 2.05058 R15 2.59147 -0.00006 0.00025 -0.00152 -0.00127 2.59020 R16 2.05141 -0.00001 -0.00010 0.00029 0.00019 2.05160 R17 2.67780 0.00070 0.00033 0.00044 0.00076 2.67857 R18 2.67963 0.00008 -0.00002 -0.00006 -0.00009 2.67954 R19 2.73268 -0.00006 0.00061 -0.00178 -0.00117 2.73151 R20 2.05172 -0.00004 -0.00009 0.00017 0.00008 2.05180 R21 2.58919 0.00044 0.00038 -0.00051 -0.00012 2.58907 R22 2.05028 0.00006 -0.00006 0.00025 0.00019 2.05047 R23 2.65627 -0.00029 -0.00043 0.00090 0.00048 2.65675 R24 2.04782 0.00014 0.00017 -0.00051 -0.00035 2.04747 R25 2.62138 0.00068 0.00085 -0.00158 -0.00073 2.62064 R26 2.71209 0.00002 -0.00076 0.00172 0.00096 2.71304 R27 2.69884 -0.00042 -0.00022 -0.00151 -0.00173 2.69711 R28 2.91083 0.00038 0.00032 0.00142 0.00174 2.91257 R29 2.58047 0.00040 -0.00134 0.00713 0.00577 2.58624 R30 2.53862 -0.00150 0.00004 -0.00378 -0.00371 2.53490 R31 2.92929 -0.00080 0.00031 -0.00448 -0.00417 2.92512 R32 2.91558 0.00061 0.00009 0.00245 0.00254 2.91811 R33 2.91575 -0.00027 -0.00085 0.00152 0.00068 2.91643 R34 2.05718 -0.00000 -0.00046 0.00180 0.00134 2.05853 R35 2.05606 0.00012 -0.00030 0.00073 0.00043 2.05649 R36 2.06608 0.00013 0.00008 0.00006 0.00014 2.06622 R37 2.06826 -0.00005 -0.00014 0.00034 0.00020 2.06847 R38 2.06223 -0.00003 -0.00019 0.00057 0.00038 2.06261 R39 2.06152 0.00010 0.00021 -0.00070 -0.00049 2.06103 R40 2.05858 -0.00018 -0.00055 0.00122 0.00067 2.05925 R41 2.06284 0.00005 0.00020 -0.00086 -0.00066 2.06218 R42 2.06507 0.00016 0.00029 -0.00053 -0.00024 2.06482 R43 2.66720 -0.00002 -0.00090 0.00322 0.00232 2.66952 R44 2.65746 -0.00035 0.00024 -0.00076 -0.00052 2.65693 R45 2.69492 -0.00023 0.00019 -0.00109 -0.00090 2.69403 R46 2.63998 0.00012 0.00019 -0.00081 -0.00063 2.63935 R47 2.85023 0.00013 0.00031 -0.00011 0.00020 2.85043 R48 2.05221 0.00005 0.00000 0.00021 0.00021 2.05242 R49 2.63307 0.00028 -0.00005 0.00033 0.00028 2.63335 R50 2.05162 0.00002 -0.00006 0.00019 0.00013 2.05175 R51 2.62772 0.00002 0.00018 -0.00080 -0.00062 2.62710 R52 2.05306 0.00003 0.00001 0.00007 0.00007 2.05313 R53 2.64562 0.00018 -0.00010 0.00092 0.00082 2.64644 R54 2.84797 0.00005 0.00061 -0.00150 -0.00090 2.84707 R55 2.06572 -0.00018 -0.00031 -0.00035 -0.00066 2.06506 R56 2.06425 0.00010 -0.00001 0.00059 0.00059 2.06484 R57 2.06812 -0.00010 0.00006 0.00007 0.00013 2.06825 R58 2.06712 0.00000 0.00005 0.00074 0.00079 2.06791 R59 2.05371 0.00080 0.00032 -0.00082 -0.00050 2.05321 R60 2.06922 -0.00000 -0.00037 0.00097 0.00060 2.06982 R61 2.56292 -0.00011 -0.00198 0.00554 0.00362 2.56654 R62 2.51822 0.00195 0.00023 0.00168 0.00191 2.52013 R63 2.82780 -0.00005 0.00026 -0.00285 -0.00259 2.82521 R64 2.69542 -0.00016 -0.00033 0.00038 0.00005 2.69546 R65 2.06207 0.00035 -0.00047 -0.00079 -0.00126 2.06081 R66 2.05755 0.00040 -0.00020 -0.00075 -0.00095 2.05660 R67 2.06283 -0.00005 0.00037 0.00300 0.00337 2.06620 R68 2.66008 0.00054 0.00025 -0.00530 -0.00505 2.65503 R69 2.66423 0.00051 -0.00001 0.00196 0.00195 2.66618 R70 2.84344 0.00078 0.00039 0.00042 0.00081 2.84426 R71 2.64247 0.00026 0.00005 0.00170 0.00175 2.64422 R72 2.06599 -0.00009 -0.00072 0.00274 0.00202 2.06801 R73 2.05914 -0.00102 0.00009 -0.00260 -0.00251 2.05663 R74 2.06935 0.00046 0.00016 0.00046 0.00062 2.06997 R75 2.05229 0.00015 -0.00008 0.00047 0.00040 2.05269 R76 2.63107 -0.00038 -0.00027 0.00023 -0.00005 2.63102 R77 2.05161 0.00001 -0.00006 0.00018 0.00012 2.05172 R78 2.62923 0.00053 0.00053 0.00046 0.00099 2.63022 R79 2.05268 0.00002 -0.00004 -0.00001 -0.00005 2.05263 R80 2.64433 -0.00058 -0.00066 0.00052 -0.00014 2.64419 R81 2.85345 -0.00027 0.00037 -0.00120 -0.00083 2.85262 R82 2.07188 0.00017 0.00011 -0.00093 -0.00082 2.07106 R83 2.06444 0.00008 -0.00008 0.00015 0.00007 2.06451 R84 2.06514 -0.00008 -0.00024 0.00289 0.00265 2.06779 A1 1.97649 -0.00053 0.00004 -0.00345 -0.00352 1.97298 A2 1.94007 0.00020 -0.00080 0.00129 0.00042 1.94049 A3 2.08312 -0.00014 0.00179 -0.01704 -0.01529 2.06783 A4 2.15739 0.00044 0.00172 0.01153 0.01328 2.17067 A5 1.97793 0.00058 -0.00195 0.00542 0.00338 1.98131 A6 1.22191 -0.00041 -0.00083 0.00352 0.00268 1.22460 A7 1.97535 0.00025 0.00045 0.00631 0.00648 1.98183 A8 2.17350 -0.00031 -0.00282 0.00691 0.00409 2.17759 A9 2.02215 -0.00081 -0.00171 -0.00877 -0.01051 2.01163 A10 1.93021 0.00020 -0.00021 0.00751 0.00722 1.93743 A11 2.02738 -0.00003 0.00461 -0.02007 -0.01556 2.01182 A12 1.22428 0.00080 0.00003 0.00295 0.00301 1.22730 A13 2.09252 0.00017 -0.00003 -0.00101 -0.00108 2.09144 A14 2.04057 -0.00032 -0.00087 -0.00073 -0.00162 2.03895 A15 2.14413 0.00014 0.00071 0.00320 0.00389 2.14802 A16 2.06288 -0.00003 -0.00051 0.00076 0.00025 2.06313 A17 2.13732 0.00010 0.00068 -0.00035 0.00033 2.13765 A18 2.08224 -0.00007 -0.00016 -0.00049 -0.00065 2.08159 A19 2.09050 -0.00003 0.00004 0.00004 0.00007 2.09057 A20 2.08073 -0.00014 -0.00055 0.00071 0.00016 2.08089 A21 2.11133 0.00017 0.00050 -0.00056 -0.00007 2.11126 A22 2.10998 0.00004 0.00014 0.00003 0.00018 2.11016 A23 2.10584 0.00010 0.00014 -0.00029 -0.00015 2.10568 A24 2.06693 -0.00014 -0.00028 0.00025 -0.00002 2.06691 A25 2.06919 -0.00021 -0.00023 -0.00097 -0.00119 2.06800 A26 2.10808 -0.00001 -0.00000 0.00072 0.00071 2.10880 A27 2.10577 0.00022 0.00024 0.00026 0.00049 2.10626 A28 2.06475 0.00001 -0.00026 0.00085 0.00059 2.06533 A29 2.10811 -0.00001 0.00028 -0.00096 -0.00069 2.10742 A30 2.11028 0.00000 -0.00001 0.00013 0.00012 2.11040 A31 2.11266 0.00010 0.00021 0.00002 0.00023 2.11289 A32 2.08143 -0.00019 -0.00074 0.00170 0.00095 2.08238 A33 2.08873 0.00009 0.00053 -0.00162 -0.00109 2.08764 A34 2.07741 -0.00003 0.00052 -0.00085 -0.00033 2.07708 A35 2.13691 0.00018 0.00062 -0.00139 -0.00078 2.13613 A36 2.06806 -0.00015 -0.00115 0.00236 0.00121 2.06926 A37 2.09277 -0.00009 0.00002 0.00028 0.00028 2.09305 A38 2.02857 0.00000 -0.00187 0.00949 0.00762 2.03620 A39 2.16103 0.00007 0.00178 -0.00950 -0.00772 2.15331 A40 2.03924 -0.00022 -0.00017 -0.00002 -0.00020 2.03904 A41 2.20308 0.00033 0.00056 -0.00039 0.00018 2.20326 A42 2.04055 -0.00011 -0.00036 0.00045 0.00008 2.04063 A43 2.17273 0.00102 0.00139 -0.00233 -0.00095 2.17178 A44 2.21515 -0.00092 -0.00122 0.00087 -0.00036 2.21479 A45 1.89412 -0.00011 -0.00001 0.00105 0.00105 1.89517 A46 1.91863 0.00018 0.00067 -0.00425 -0.00358 1.91505 A47 1.94716 -0.00040 -0.00207 0.00651 0.00444 1.95160 A48 1.93560 0.00025 0.00329 -0.00538 -0.00208 1.93351 A49 1.86961 0.00006 0.00046 -0.00161 -0.00115 1.86846 A50 1.87976 -0.00032 -0.00375 0.00971 0.00597 1.88573 A51 1.91072 0.00023 0.00122 -0.00472 -0.00349 1.90723 A52 1.95104 0.00005 -0.00073 0.00236 0.00163 1.95267 A53 1.95640 0.00021 0.00054 -0.00122 -0.00067 1.95573 A54 1.88177 0.00005 -0.00062 0.00214 0.00152 1.88329 A55 1.90538 -0.00013 0.00081 -0.00317 -0.00236 1.90302 A56 1.88029 -0.00010 0.00004 0.00006 0.00010 1.88039 A57 1.88616 -0.00010 -0.00007 -0.00011 -0.00018 1.88598 A58 1.88906 -0.00025 -0.00029 -0.00101 -0.00131 1.88776 A59 1.94692 -0.00029 0.00033 -0.00158 -0.00124 1.94567 A60 1.96140 0.00007 -0.00090 0.00256 0.00167 1.96306 A61 1.87639 0.00025 0.00051 0.00002 0.00053 1.87692 A62 1.87907 0.00011 0.00041 -0.00063 -0.00022 1.87885 A63 1.90772 0.00012 0.00000 0.00054 0.00054 1.90826 A64 1.96584 0.00012 0.00172 -0.00513 -0.00341 1.96243 A65 1.94414 -0.00027 -0.00121 0.00251 0.00130 1.94543 A66 1.89322 0.00014 -0.00097 0.00289 0.00191 1.89514 A67 1.89208 0.00018 0.00126 -0.00118 0.00008 1.89216 A68 1.88478 -0.00011 -0.00042 0.00130 0.00088 1.88566 A69 1.88109 -0.00007 -0.00047 -0.00022 -0.00068 1.88040 A70 2.11722 0.00029 0.00007 0.00074 0.00081 2.11802 A71 2.05188 0.00111 0.00050 -0.00410 -0.00359 2.04829 A72 2.11018 -0.00140 -0.00079 0.00354 0.00276 2.11294 A73 2.06685 -0.00029 0.00004 -0.00037 -0.00034 2.06651 A74 2.11654 0.00073 0.00046 0.00247 0.00294 2.11948 A75 2.09876 -0.00044 -0.00043 -0.00217 -0.00260 2.09616 A76 2.07632 -0.00006 -0.00027 0.00071 0.00044 2.07676 A77 2.11056 0.00013 0.00023 -0.00036 -0.00014 2.11042 A78 2.09619 -0.00007 0.00005 -0.00035 -0.00029 2.09590 A79 2.09617 0.00002 0.00007 -0.00030 -0.00023 2.09594 A80 2.09026 -0.00006 -0.00026 0.00081 0.00055 2.09080 A81 2.09661 0.00004 0.00022 -0.00051 -0.00029 2.09632 A82 2.09447 0.00014 0.00026 -0.00061 -0.00035 2.09412 A83 2.11651 -0.00011 -0.00004 0.00050 0.00046 2.11697 A84 2.07220 -0.00002 -0.00022 0.00012 -0.00010 2.07210 A85 2.06183 0.00005 0.00014 -0.00082 -0.00069 2.06114 A86 2.13956 -0.00048 0.00045 0.00008 0.00052 2.14008 A87 2.08175 0.00044 -0.00057 0.00079 0.00021 2.08196 A88 1.96915 0.00009 -0.00047 0.00271 0.00225 1.97140 A89 1.92927 -0.00010 -0.00016 0.00113 0.00097 1.93023 A90 1.93839 -0.00005 -0.00024 -0.00261 -0.00285 1.93554 A91 1.88242 0.00002 0.00126 -0.00241 -0.00116 1.88126 A92 1.85767 0.00006 -0.00020 0.00157 0.00138 1.85904 A93 1.88318 -0.00001 -0.00015 -0.00051 -0.00066 1.88252 A94 1.93692 -0.00012 -0.00036 0.00004 -0.00032 1.93659 A95 1.96776 0.00019 0.00059 -0.00177 -0.00118 1.96658 A96 1.92589 0.00000 -0.00102 0.00542 0.00440 1.93029 A97 1.88392 -0.00016 -0.00061 0.00000 -0.00061 1.88331 A98 1.87855 0.00005 0.00005 -0.00167 -0.00162 1.87694 A99 1.86716 0.00004 0.00140 -0.00221 -0.00081 1.86635 A100 1.94164 -0.00027 0.00035 -0.00239 -0.00201 1.93963 A101 2.16662 0.00008 0.00210 -0.01021 -0.00815 2.15847 A102 2.17444 0.00020 -0.00255 0.01234 0.00974 2.18417 A103 2.19175 0.00026 -0.00182 0.00984 0.00808 2.19983 A104 1.57372 -0.00004 -0.00124 0.00285 0.00159 1.57532 A105 2.14303 -0.00026 -0.00248 -0.01069 -0.01314 2.12989 A106 1.59183 0.00057 0.00188 -0.00659 -0.00475 1.58708 A107 2.41373 -0.00081 -0.00588 0.01683 0.01081 2.42454 A108 2.27598 0.00024 0.00389 -0.00863 -0.00490 2.27108 A109 2.28763 -0.00030 0.00051 0.00618 0.00643 2.29406 A110 1.53577 0.00018 -0.00016 0.00219 0.00192 1.53769 A111 2.06369 0.00039 -0.00043 0.01751 0.01695 2.08064 A112 1.57292 -0.00075 0.00023 -0.00527 -0.00510 1.56782 A113 2.53024 -0.00030 -0.00345 0.01862 0.01508 2.54532 A114 2.16925 0.00105 0.00295 -0.01550 -0.01251 2.15674 A115 1.94943 -0.00125 0.00067 -0.00591 -0.00523 1.94420 A116 1.92729 -0.00017 0.00191 -0.00231 -0.00040 1.92690 A117 1.89074 0.00100 -0.00335 0.00261 -0.00074 1.89000 A118 1.90052 0.00012 0.00340 0.00634 0.00974 1.91026 A119 1.87793 0.00050 -0.00157 0.00687 0.00531 1.88324 A120 1.91722 -0.00018 -0.00126 -0.00759 -0.00885 1.90836 A121 2.08845 0.00026 -0.00060 0.00360 0.00299 2.09145 A122 2.07745 -0.00037 -0.00007 -0.00447 -0.00454 2.07291 A123 2.11626 0.00011 0.00075 0.00080 0.00155 2.11781 A124 2.12374 0.00108 -0.00254 0.01016 0.00762 2.13135 A125 2.06421 -0.00029 -0.00004 -0.00215 -0.00219 2.06202 A126 2.09428 -0.00080 0.00263 -0.00822 -0.00559 2.08869 A127 1.93710 -0.00021 -0.00027 -0.00118 -0.00146 1.93565 A128 1.96300 -0.00016 -0.00077 0.00153 0.00076 1.96376 A129 1.92167 0.00070 0.00270 -0.00624 -0.00355 1.91812 A130 1.88571 0.00012 0.00006 0.00362 0.00368 1.88939 A131 1.88272 -0.00035 0.00058 -0.00207 -0.00149 1.88122 A132 1.87059 -0.00013 -0.00237 0.00454 0.00218 1.87277 A133 2.07180 0.00008 0.00000 0.00008 0.00008 2.07187 A134 2.11539 0.00003 -0.00044 0.00203 0.00159 2.11698 A135 2.09597 -0.00011 0.00044 -0.00213 -0.00168 2.09429 A136 2.09829 -0.00028 -0.00003 -0.00126 -0.00130 2.09700 A137 2.08881 0.00026 0.00047 -0.00013 0.00033 2.08914 A138 2.09578 0.00002 -0.00039 0.00141 0.00102 2.09680 A139 2.09470 0.00013 -0.00041 0.00319 0.00278 2.09748 A140 2.11323 -0.00007 0.00017 -0.00281 -0.00263 2.11060 A141 2.07518 -0.00006 0.00024 -0.00039 -0.00015 2.07503 A142 2.06520 -0.00002 -0.00047 0.00156 0.00108 2.06628 A143 2.13236 -0.00030 -0.00070 -0.00466 -0.00537 2.12700 A144 2.08477 0.00032 0.00120 0.00337 0.00456 2.08933 A145 1.97312 -0.00092 0.00072 -0.00872 -0.00801 1.96510 A146 1.92152 0.00011 0.00020 0.00231 0.00250 1.92402 A147 1.94666 0.00028 -0.00063 -0.00210 -0.00274 1.94392 A148 1.86419 0.00016 0.00027 0.00551 0.00579 1.86997 A149 1.87338 0.00035 -0.00093 0.00232 0.00136 1.87474 A150 1.88067 0.00005 0.00039 0.00140 0.00179 1.88246 D1 -0.33307 -0.00005 0.00566 -0.00348 0.00217 -0.33090 D2 1.96910 -0.00028 -0.00013 -0.00922 -0.00936 1.95974 D3 2.10934 -0.00012 0.00694 0.00815 0.01509 2.12442 D4 -1.87168 -0.00036 0.00115 0.00240 0.00356 -1.86812 D5 -2.33571 0.00026 0.00374 0.01456 0.01831 -2.31740 D6 -0.03354 0.00002 -0.00205 0.00882 0.00678 -0.02676 D7 -1.77501 -0.00006 0.00384 -0.01611 -0.01220 -1.78721 D8 1.42787 -0.00009 0.00550 -0.04528 -0.03984 1.38803 D9 2.11078 0.00026 0.00407 0.00397 0.00806 2.11884 D10 -0.96952 0.00024 0.00573 -0.02520 -0.01958 -0.98911 D11 0.03410 0.00000 0.00207 -0.00882 -0.00679 0.02731 D12 -3.04620 -0.00003 0.00373 -0.03799 -0.03444 -3.08064 D13 2.10517 -0.00036 0.00412 -0.03280 -0.02861 2.07656 D14 -1.96685 0.00023 0.00362 -0.00119 0.00249 -1.96436 D15 -0.34282 -0.00069 0.00759 -0.06581 -0.05825 -0.40108 D16 1.86834 -0.00010 0.00709 -0.03421 -0.02716 1.84118 D17 -2.28733 -0.00082 0.00248 -0.04280 -0.04028 -2.32761 D18 -0.07616 -0.00024 0.00199 -0.01120 -0.00918 -0.08534 D19 2.16580 0.00022 -0.00500 0.02151 0.01649 2.18228 D20 -1.15187 0.00029 -0.00659 0.00066 -0.00609 -1.15796 D21 -1.73494 -0.00039 -0.00070 -0.00333 -0.00390 -1.73884 D22 1.23058 -0.00032 -0.00229 -0.02418 -0.02648 1.20410 D23 0.07747 0.00018 -0.00209 0.01151 0.00940 0.08687 D24 3.04298 0.00025 -0.00368 -0.00934 -0.01317 3.02981 D25 3.02664 0.00007 0.00144 -0.00982 -0.00839 3.01826 D26 -0.07319 0.00010 0.00097 -0.00755 -0.00658 -0.07977 D27 -0.00115 0.00012 0.00326 -0.02385 -0.02057 -0.02172 D28 -3.10098 0.00015 0.00279 -0.02158 -0.01877 -3.11975 D29 0.02736 -0.00016 -0.00070 0.01221 0.01151 0.03887 D30 -3.08596 -0.00017 -0.00169 0.01054 0.00884 -3.07711 D31 3.04813 -0.00024 -0.00275 0.02683 0.02409 3.07222 D32 -0.06519 -0.00026 -0.00374 0.02515 0.02142 -0.04376 D33 1.31141 -0.00008 -0.00941 -0.00847 -0.01788 1.29353 D34 -0.74308 0.00001 -0.00254 -0.01177 -0.01429 -0.75736 D35 -1.71272 -0.00003 -0.00747 -0.02264 -0.03013 -1.74285 D36 2.51598 0.00006 -0.00060 -0.02595 -0.02654 2.48944 D37 -3.12259 0.00001 -0.00055 0.00341 0.00286 -3.11973 D38 0.05673 0.00000 -0.00029 -0.00216 -0.00244 0.05429 D39 0.06120 0.00004 -0.00101 0.00567 0.00467 0.06587 D40 -3.04266 0.00004 -0.00075 0.00011 -0.00064 -3.04330 D41 3.11468 -0.00001 -0.00050 0.00668 0.00618 3.12086 D42 0.00551 -0.00006 -0.00067 0.00664 0.00597 0.01149 D43 0.01128 -0.00002 -0.00023 0.00103 0.00081 0.01209 D44 -3.09788 -0.00006 -0.00039 0.00099 0.00060 -3.09728 D45 3.07427 0.00002 0.00113 -0.00047 0.00066 3.07493 D46 -0.04934 0.00001 0.00094 -0.00148 -0.00054 -0.04988 D47 -0.03568 -0.00003 0.00097 -0.00051 0.00046 -0.03522 D48 3.12389 -0.00004 0.00078 -0.00152 -0.00074 3.12315 D49 0.01754 -0.00003 -0.00100 0.00108 0.00008 0.01762 D50 -3.11400 -0.00011 -0.00194 0.00008 -0.00186 -3.11586 D51 3.14118 -0.00003 -0.00081 0.00209 0.00128 -3.14073 D52 0.00964 -0.00010 -0.00175 0.00109 -0.00066 0.00898 D53 0.03217 0.00010 -0.00025 -0.00791 -0.00816 0.02401 D54 -3.13500 0.00012 0.00066 -0.00641 -0.00575 -3.14075 D55 -3.09107 0.00009 -0.00044 -0.00893 -0.00937 -3.10044 D56 0.02495 0.00011 0.00047 -0.00743 -0.00696 0.01799 D57 3.13959 0.00006 0.00088 0.00014 0.00102 3.14062 D58 -0.03077 -0.00000 0.00092 0.00400 0.00492 -0.02585 D59 0.00832 -0.00002 -0.00008 -0.00089 -0.00098 0.00734 D60 3.12114 -0.00008 -0.00005 0.00297 0.00293 3.12407 D61 -3.08091 0.00024 0.00155 -0.00560 -0.00405 -3.08496 D62 0.01685 0.00010 0.00126 -0.00258 -0.00132 0.01552 D63 0.03231 0.00018 0.00159 -0.00177 -0.00018 0.03213 D64 3.13007 0.00004 0.00129 0.00125 0.00254 3.13261 D65 0.01884 -0.00008 -0.00255 -0.00405 -0.00659 0.01224 D66 -3.08114 0.00018 -0.00076 -0.01076 -0.01154 -3.09268 D67 3.11682 -0.00022 -0.00280 -0.00113 -0.00392 3.11290 D68 0.01684 0.00004 -0.00101 -0.00783 -0.00887 0.00797 D69 3.07483 -0.00001 0.00261 0.01044 0.01306 3.08789 D70 -0.03847 -0.00002 0.00162 0.00877 0.01040 -0.02807 D71 -0.11169 -0.00029 0.00059 0.01818 0.01876 -0.09294 D72 3.05819 -0.00030 -0.00041 0.01652 0.01609 3.07428 D73 1.15849 -0.00017 0.00463 -0.02341 -0.01871 1.13978 D74 -0.84064 -0.00064 0.00492 -0.05421 -0.04938 -0.89001 D75 -1.93968 0.00011 0.00654 -0.03069 -0.02407 -1.96376 D76 2.34437 -0.00036 0.00683 -0.06150 -0.05474 2.28963 D77 -2.27602 0.00008 0.00316 -0.01405 -0.01087 -2.28689 D78 1.93573 0.00014 0.00346 -0.01338 -0.00990 1.92582 D79 -0.19921 -0.00005 0.00101 -0.00808 -0.00705 -0.20626 D80 0.80710 -0.00012 0.00714 -0.02399 -0.01687 0.79023 D81 -1.26434 -0.00006 0.00743 -0.02332 -0.01590 -1.28025 D82 2.88390 -0.00025 0.00498 -0.01802 -0.01305 2.87085 D83 3.13963 -0.00022 0.00614 -0.02052 -0.01448 3.12515 D84 -0.80581 -0.00007 0.00106 -0.01143 -0.01040 -0.81621 D85 0.04733 -0.00001 0.00284 -0.01216 -0.00939 0.03795 D86 2.38508 0.00013 -0.00225 -0.00306 -0.00531 2.37977 D87 -3.13832 0.00015 -0.00648 0.02138 0.01494 -3.12338 D88 -0.05026 0.00011 -0.00847 0.04825 0.03957 -0.01070 D89 -0.04755 0.00001 -0.00298 0.01264 0.00967 -0.03788 D90 3.04050 -0.00003 -0.00497 0.03952 0.03430 3.07480 D91 0.94926 0.00022 0.00015 -0.01279 -0.01264 0.93661 D92 -1.19662 0.00019 -0.00077 -0.00949 -0.01027 -1.20689 D93 3.01274 0.00015 -0.00061 -0.01001 -0.01062 3.00212 D94 3.06780 -0.00012 -0.00169 -0.00835 -0.01004 3.05776 D95 0.92192 -0.00015 -0.00261 -0.00506 -0.00766 0.91425 D96 -1.15190 -0.00018 -0.00245 -0.00557 -0.00802 -1.15992 D97 -1.16147 0.00001 -0.00195 -0.00971 -0.01165 -1.17313 D98 2.97583 -0.00002 -0.00287 -0.00641 -0.00927 2.96656 D99 0.90201 -0.00005 -0.00271 -0.00692 -0.00963 0.89238 D100 -3.13845 -0.00009 -0.01331 0.00510 -0.00821 3.13652 D101 1.08386 -0.00007 -0.01394 0.00662 -0.00732 1.07654 D102 -1.06570 -0.00007 -0.01353 0.00520 -0.00832 -1.07403 D103 1.04427 -0.00011 -0.01320 0.00750 -0.00570 1.03857 D104 -1.01660 -0.00010 -0.01384 0.00903 -0.00481 -1.02141 D105 3.11702 -0.00010 -0.01343 0.00761 -0.00582 3.11121 D106 -0.98929 0.00012 -0.00967 -0.00063 -0.01030 -0.99959 D107 -3.05016 0.00013 -0.01030 0.00089 -0.00941 -3.05957 D108 1.08346 0.00013 -0.00989 -0.00053 -0.01042 1.07304 D109 1.25082 -0.00013 -0.00959 -0.00738 -0.01696 1.23385 D110 -0.87949 -0.00026 -0.01159 -0.00398 -0.01556 -0.89505 D111 -2.94708 -0.00010 -0.00969 -0.00700 -0.01670 -2.96377 D112 -2.93230 0.00003 -0.00917 -0.00966 -0.01883 -2.95113 D113 1.22058 -0.00010 -0.01117 -0.00626 -0.01743 1.20314 D114 -0.84701 0.00006 -0.00928 -0.00929 -0.01857 -0.86558 D115 -0.90518 0.00005 -0.01005 -0.00872 -0.01876 -0.92394 D116 -3.03549 -0.00008 -0.01205 -0.00532 -0.01736 -3.05285 D117 1.18012 0.00008 -0.01015 -0.00834 -0.01850 1.16161 D118 0.08308 -0.00002 -0.00207 -0.00557 -0.00764 0.07544 D119 -3.00991 0.00003 -0.00373 -0.00379 -0.00752 -3.01744 D120 3.13065 -0.00009 -0.00465 -0.00318 -0.00783 3.12282 D121 0.03766 -0.00004 -0.00631 -0.00140 -0.00771 0.02994 D122 -0.08120 0.00009 0.00236 0.00816 0.01052 -0.07068 D123 3.05049 0.00020 0.00445 0.01418 0.01863 3.06912 D124 -3.12564 0.00003 0.00495 0.00610 0.01106 -3.11458 D125 0.00605 0.00014 0.00705 0.01213 0.01917 0.02522 D126 -1.56872 0.00026 0.00847 -0.02052 -0.01203 -1.58074 D127 1.65338 0.00024 0.01093 -0.05944 -0.04853 1.60485 D128 1.47925 0.00028 0.00595 -0.01829 -0.01232 1.46693 D129 -1.58184 0.00026 0.00841 -0.05722 -0.04883 -1.63067 D130 3.12792 -0.00001 -0.00063 0.00005 -0.00058 3.12734 D131 -0.03032 -0.00006 0.00023 0.00009 0.00032 -0.03001 D132 -0.06176 -0.00002 0.00104 -0.00158 -0.00054 -0.06230 D133 3.06318 -0.00007 0.00190 -0.00154 0.00036 3.06354 D134 -1.01524 0.00010 0.03254 0.00836 0.04090 -0.97434 D135 -3.12461 0.00008 0.03136 0.00878 0.04014 -3.08447 D136 1.06884 0.00019 0.03180 0.01039 0.04219 1.11103 D137 2.17583 0.00015 0.03083 0.01012 0.04095 2.21679 D138 0.06647 0.00013 0.02965 0.01054 0.04020 0.10666 D139 -2.02327 0.00024 0.03009 0.01215 0.04224 -1.98103 D140 3.13813 0.00004 -0.00040 0.00233 0.00193 3.14005 D141 -0.02220 0.00006 0.00124 0.00270 0.00394 -0.01826 D142 -0.02030 -0.00001 0.00046 0.00238 0.00284 -0.01746 D143 3.10255 0.00002 0.00211 0.00275 0.00486 3.10741 D144 -3.11426 -0.00006 -0.00145 -0.00219 -0.00363 -3.11790 D145 0.02401 0.00002 -0.00093 0.00002 -0.00091 0.02310 D146 0.00859 -0.00003 0.00020 -0.00182 -0.00162 0.00697 D147 -3.13632 0.00005 0.00071 0.00039 0.00110 -3.13522 D148 0.02694 -0.00011 -0.00085 -0.00532 -0.00617 0.02077 D149 -3.10509 -0.00021 -0.00288 -0.01113 -0.01401 -3.11910 D150 -3.11793 -0.00003 -0.00035 -0.00314 -0.00348 -3.12142 D151 0.03323 -0.00014 -0.00237 -0.00895 -0.01132 0.02191 D152 2.35885 -0.00015 -0.02612 0.01553 -0.01059 2.34826 D153 0.24302 0.00001 -0.02548 0.01675 -0.00874 0.23428 D154 -1.84353 -0.00018 -0.02695 0.01698 -0.00997 -1.85350 D155 -0.79276 -0.00004 -0.02400 0.02161 -0.00239 -0.79514 D156 -2.90859 0.00012 -0.02336 0.02283 -0.00054 -2.90913 D157 1.28804 -0.00006 -0.02483 0.02306 -0.00176 1.28628 D158 0.11050 0.00026 -0.00295 0.01639 0.01342 0.12391 D159 2.49584 0.00022 -0.00265 0.03481 0.03219 2.52802 D160 -3.06328 0.00052 -0.00608 0.00785 0.00179 -3.06149 D161 -0.67794 0.00049 -0.00579 0.02627 0.02056 -0.65738 D162 -0.11242 -0.00023 0.00292 -0.01602 -0.01300 -0.12542 D163 -3.13201 -0.00014 0.00488 -0.00620 -0.00159 -3.13360 D164 3.06153 -0.00050 0.00596 -0.00693 -0.00077 3.06076 D165 0.04193 -0.00041 0.00792 0.00289 0.01064 0.05258 D166 1.85453 -0.00071 0.07932 0.07627 0.15561 2.01014 D167 -0.26311 0.00010 0.07320 0.07381 0.14705 -0.11606 D168 -2.36338 -0.00021 0.07569 0.08286 0.15857 -2.20481 D169 -1.32350 -0.00042 0.07585 0.06625 0.14207 -1.18143 D170 2.84204 0.00039 0.06973 0.06380 0.13351 2.97555 D171 0.74178 0.00008 0.07221 0.07284 0.14503 0.88681 D172 1.42148 -0.00041 0.01574 -0.06379 -0.04806 1.37342 D173 -1.67224 -0.00041 0.01389 -0.06206 -0.04818 -1.72042 D174 -1.93375 -0.00048 0.01336 -0.08692 -0.07356 -2.00731 D175 1.25572 -0.00048 0.01151 -0.08520 -0.07368 1.18204 D176 -0.08250 0.00034 0.00530 -0.01369 -0.00840 -0.09090 D177 3.10610 0.00037 0.00384 -0.00807 -0.00421 3.10189 D178 3.01012 0.00033 0.00717 -0.01560 -0.00844 3.00168 D179 -0.08445 0.00035 0.00571 -0.00998 -0.00426 -0.08872 D180 -3.11297 -0.00032 -0.00300 0.00774 0.00474 -3.10823 D181 0.07321 -0.00055 -0.00365 0.00058 -0.00305 0.07017 D182 0.07728 -0.00033 -0.00484 0.00942 0.00459 0.08187 D183 -3.01972 -0.00055 -0.00549 0.00226 -0.00320 -3.02292 D184 2.66430 0.00006 0.02361 0.08892 0.11253 2.77682 D185 0.54936 0.00016 0.02425 0.08404 0.10830 0.65766 D186 -1.53551 -0.00006 0.02591 0.08155 0.10747 -1.42804 D187 -0.52511 0.00005 0.02502 0.08337 0.10838 -0.41673 D188 -2.64005 0.00015 0.02567 0.07849 0.10415 -2.53590 D189 1.55827 -0.00006 0.02732 0.07600 0.10332 1.66159 D190 -3.11763 -0.00009 -0.00074 0.00141 0.00067 -3.11696 D191 0.03149 -0.00010 -0.00220 0.00487 0.00267 0.03416 D192 0.07016 -0.00012 -0.00203 0.00643 0.00438 0.07454 D193 -3.06390 -0.00013 -0.00350 0.00990 0.00638 -3.05752 D194 -3.14100 0.00003 -0.00007 0.00159 0.00152 -3.13949 D195 0.02713 -0.00017 -0.00214 0.00081 -0.00133 0.02580 D196 0.00823 0.00002 -0.00155 0.00509 0.00353 0.01176 D197 -3.10683 -0.00018 -0.00362 0.00432 0.00068 -3.10615 D198 3.09378 0.00023 0.00307 -0.00176 0.00132 3.09510 D199 -0.03466 0.00018 0.00306 -0.00148 0.00158 -0.03308 D200 -0.02132 0.00004 0.00100 -0.00249 -0.00149 -0.02281 D201 3.13343 -0.00001 0.00099 -0.00221 -0.00123 3.13220 D202 -0.01675 0.00006 0.00039 -0.00341 -0.00302 -0.01976 D203 3.08150 0.00026 0.00097 0.00334 0.00434 3.08584 D204 3.13786 0.00001 0.00038 -0.00316 -0.00279 3.13508 D205 -0.04707 0.00021 0.00096 0.00359 0.00457 -0.04250 D206 -1.47124 0.00002 0.03012 0.02471 0.05482 -1.41642 D207 2.72866 0.00034 0.02917 0.02186 0.05103 2.77969 D208 0.64182 0.00002 0.02896 0.01993 0.04890 0.69072 D209 1.71543 -0.00020 0.02951 0.01752 0.04702 1.76245 D210 -0.36785 0.00012 0.02855 0.01467 0.04323 -0.32462 D211 -2.45470 -0.00020 0.02834 0.01275 0.04110 -2.41359 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.394281 0.001800 NO RMS Displacement 0.079784 0.001200 NO Predicted change in Energy=-1.637311D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:02:48 2023, MaxMem= 1073741824 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.13D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.177037 -0.080367 -1.081762 2 13 0 2.514577 -0.015935 0.961242 3 6 0 -1.222890 2.456824 0.155276 4 6 0 -2.362728 3.233543 0.306726 5 1 0 -3.308066 2.729860 0.463542 6 6 0 -2.338550 4.635223 0.212730 7 1 0 -3.252873 5.201048 0.358827 8 6 0 -1.162155 5.264720 -0.101234 9 1 0 -1.116823 6.344950 -0.199767 10 6 0 0.016265 4.515098 -0.343142 11 6 0 1.187266 5.206636 -0.744538 12 1 0 1.141703 6.287622 -0.835531 13 6 0 2.343577 4.525167 -1.019583 14 1 0 3.242314 5.049108 -1.327995 15 6 0 2.370928 3.127511 -0.870135 16 1 0 3.302011 2.599323 -1.037533 17 6 0 1.259619 2.401386 -0.469004 18 6 0 0.020332 3.076293 -0.204724 19 6 0 -2.172335 0.470847 1.209728 20 6 0 -2.129400 0.841256 2.705205 21 6 0 -2.025387 -0.445471 3.559332 22 1 0 -1.188953 -1.071246 3.250442 23 1 0 -2.940324 -1.033696 3.525150 24 1 0 -1.852819 -0.147112 4.596984 25 6 0 -3.411030 1.578348 3.150929 26 1 0 -3.319632 1.807065 4.217443 27 1 0 -4.296541 0.953106 3.023302 28 1 0 -3.555271 2.521037 2.621728 29 6 0 -0.900844 1.722038 3.016130 30 1 0 -0.992847 2.725557 2.601459 31 1 0 0.018311 1.274355 2.634584 32 1 0 -0.802213 1.811765 4.100621 33 6 0 -3.816025 -1.425079 1.226401 34 6 0 -5.176942 -1.051907 1.291443 35 6 0 -6.088306 -1.956430 1.840971 36 1 0 -7.134899 -1.674012 1.907951 37 6 0 -5.673882 -3.211695 2.281904 38 1 0 -6.393614 -3.903815 2.708268 39 6 0 -4.339975 -3.582438 2.155827 40 1 0 -4.017705 -4.568630 2.478298 41 6 0 -3.389444 -2.706735 1.616519 42 6 0 -5.660472 0.261071 0.727964 43 1 0 -5.134237 1.123337 1.144795 44 1 0 -6.727097 0.394063 0.924288 45 1 0 -5.511255 0.299513 -0.355606 46 6 0 -1.961608 -3.165830 1.473769 47 1 0 -1.619405 -3.668878 2.383337 48 1 0 -1.277242 -2.347694 1.266878 49 1 0 -1.866664 -3.877996 0.647033 50 6 0 2.012213 0.274627 -1.296147 51 53 0 -3.577169 1.250803 -2.690754 52 53 0 -1.007206 -2.022709 -2.168736 53 53 0 1.602282 -1.649949 2.628247 54 53 0 4.409493 1.376021 1.852268 55 7 0 -1.389797 1.048131 0.246718 56 7 0 -2.908882 -0.494704 0.639990 57 7 0 1.440447 0.996061 -0.297546 58 7 0 2.769296 -0.708068 -0.806642 59 6 0 1.763844 0.527708 -2.748525 60 1 0 2.671266 0.857152 -3.255789 61 1 0 0.985263 1.277474 -2.875283 62 1 0 1.442295 -0.409865 -3.210108 63 6 0 3.500184 -1.621763 -1.622435 64 6 0 3.163775 -2.985866 -1.618021 65 6 0 2.122341 -3.550214 -0.689421 66 6 0 3.871751 -3.843030 -2.467710 67 1 0 3.603602 -4.895439 -2.488759 68 6 0 4.909632 -3.373087 -3.267950 69 1 0 5.445318 -4.054323 -3.921984 70 6 0 5.276056 -2.031819 -3.204802 71 1 0 6.112518 -1.666032 -3.793332 72 6 0 4.589994 -1.137121 -2.376112 73 6 0 5.055636 0.295154 -2.273741 74 1 0 4.449715 0.979138 -2.878840 75 1 0 6.086837 0.383219 -2.623601 76 1 0 5.020178 0.653209 -1.240361 77 1 0 1.739561 -4.503976 -1.065459 78 1 0 1.279540 -2.876025 -0.549406 79 1 0 2.561758 -3.731724 0.297406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0540468 0.0343599 0.0332970 Leave Link 202 at Sun Oct 29 09:02:48 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5546.6198910038 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2615668729 Hartrees. Nuclear repulsion after empirical dispersion term = 5546.3583241309 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:02:48 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29313 LenP2D= 85825. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 771 776 776 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:02:51 2023, MaxMem= 1073741824 cpu: 24.2 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:02:51 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999711 0.023743 0.001316 0.003539 Ang= 2.76 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97623932623 Leave Link 401 at Sun Oct 29 09:03:00 2023, MaxMem= 1073741824 cpu: 67.6 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25485565843 DIIS: error= 3.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25485565843 IErMin= 1 ErrMin= 3.49D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.544 Goal= None Shift= 0.000 GapD= 0.544 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.84D-04 MaxDP=1.97D-02 OVMax= 2.16D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.84D-04 CP: 1.00D+00 E= -2029.28163446959 Delta-E= -0.026778811161 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28163446959 IErMin= 2 ErrMin= 4.99D-04 ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: -0.724D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.720D-01 0.107D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=3.11D-03 DE=-2.68D-02 OVMax= 6.83D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.44D-05 CP: 1.00D+00 1.07D+00 E= -2029.28166942407 Delta-E= -0.000034954481 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28166942407 IErMin= 2 ErrMin= 4.99D-04 ErrMax= 5.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.539D-01 0.716D+00 0.338D+00 Coeff-En: 0.000D+00 0.459D+00 0.541D+00 Coeff: -0.161D-01 0.536D+00 0.480D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=3.98D-03 DE=-3.50D-05 OVMax= 7.71D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 1.08D+00 2.27D-01 E= -2029.28182999476 Delta-E= -0.000160570692 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28182999476 IErMin= 4 ErrMin= 4.46D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01 Coeff-Com: -0.154D-01 0.172D+00 0.395D+00 0.448D+00 Coeff-En: 0.000D+00 0.000D+00 0.391D+00 0.609D+00 Coeff: -0.495D-02 0.553D-01 0.392D+00 0.557D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=1.88D-03 DE=-1.61D-04 OVMax= 4.18D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.60D-06 CP: 1.00D+00 1.08D+00 5.99D-01 4.66D-01 E= -2029.28200065768 Delta-E= -0.000170662916 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28200065768 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.180D-02-0.159D-02 0.228D+00 0.383D+00 0.393D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.959D-01 0.904D+00 Coeff: -0.180D-02-0.159D-02 0.227D+00 0.382D+00 0.394D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=5.66D-04 DE=-1.71D-04 OVMax= 1.69D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28191551989 Delta-E= 0.000085137792 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28191551989 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=5.66D-04 DE= 8.51D-05 OVMax= 9.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -2029.28193970178 Delta-E= -0.000024181894 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28193970178 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-01 0.909D+00 Coeff: 0.909D-01 0.909D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=6.12D-04 DE=-2.42D-05 OVMax= 1.88D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.72D-06 CP: 1.00D+00 1.01D+00 E= -2029.28193259110 Delta-E= 0.000007110688 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28193970178 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-06 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.669D+00 0.334D+00 Coeff: -0.328D-02 0.669D+00 0.334D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=4.05D-04 DE= 7.11D-06 OVMax= 1.32D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.01D+00 3.28D-01 E= -2029.28194198448 Delta-E= -0.000009393381 Rises=F Damp=F DIIS: error= 9.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28194198448 IErMin= 4 ErrMin= 9.68D-06 ErrMax= 9.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.441D+00 0.227D+00 0.336D+00 Coeff: -0.382D-02 0.441D+00 0.227D+00 0.336D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=5.43D-05 DE=-9.39D-06 OVMax= 9.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.01D+00 3.38D-01 4.46D-01 E= -2029.28194210436 Delta-E= -0.000000119878 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28194210436 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.224D+00 0.117D+00 0.207D+00 0.454D+00 Coeff: -0.211D-02 0.224D+00 0.117D+00 0.207D+00 0.454D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=6.41D-06 DE=-1.20D-07 OVMax= 1.73D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.76D-08 CP: 1.00D+00 1.01D+00 3.39D-01 4.70D-01 7.50D-01 E= -2029.28194210823 Delta-E= -0.000000003878 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28194210823 IErMin= 6 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 3.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-03 0.928D-01 0.483D-01 0.914D-01 0.260D+00 0.509D+00 Coeff: -0.901D-03 0.928D-01 0.483D-01 0.914D-01 0.260D+00 0.509D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=2.12D-06 DE=-3.88D-09 OVMax= 5.10D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.01D+00 3.39D-01 4.73D-01 7.72D-01 CP: 8.09D-01 E= -2029.28194210846 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28194210846 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.127D-01 0.659D-02 0.154D-01 0.705D-01 0.325D+00 Coeff-Com: 0.570D+00 Coeff: -0.136D-03 0.127D-01 0.659D-02 0.154D-01 0.705D-01 0.325D+00 Coeff: 0.570D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=8.75D-07 DE=-2.23D-10 OVMax= 1.76D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.01D+00 3.39D-01 4.72D-01 7.80D-01 CP: 8.56D-01 7.03D-01 E= -2029.28194210851 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28194210851 IErMin= 8 ErrMin= 3.29D-08 ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 4.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.302D-02-0.159D-02-0.144D-02 0.852D-02 0.114D+00 Coeff-Com: 0.287D+00 0.597D+00 Coeff: 0.226D-04-0.302D-02-0.159D-02-0.144D-02 0.852D-02 0.114D+00 Coeff: 0.287D+00 0.597D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=2.61D-07 DE=-5.09D-11 OVMax= 4.19D-07 SCF Done: E(RB3LYP) = -2029.28194211 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0225 KE= 1.984621008395D+03 PE=-1.580858465917D+04 EE= 6.248323384538D+03 Leave Link 502 at Sun Oct 29 09:06:52 2023, MaxMem= 1073741824 cpu: 1848.0 elap: 231.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29313 LenP2D= 85825. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:06:54 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:06:54 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:08:23 2023, MaxMem= 1073741824 cpu: 715.6 elap: 89.6 (Enter /opt/g16/l716.exe) Dipole =-5.77143134D-01 8.15603620D-01 7.30251634D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001110804 -0.002110247 0.001654021 2 13 0.000072098 -0.000795002 0.001134564 3 6 -0.000632146 0.000333570 0.000136804 4 6 -0.000317121 0.000105928 0.000076016 5 1 0.000328300 -0.000175711 -0.000566216 6 6 0.000461681 -0.000094992 -0.000003308 7 1 0.000065575 -0.000139361 -0.000003281 8 6 0.000291402 0.000298366 -0.000015999 9 1 -0.000096060 -0.000079832 0.000018422 10 6 -0.000435104 -0.000139875 -0.000026192 11 6 0.000248224 0.000111858 -0.000021792 12 1 0.000019885 -0.000079328 0.000037864 13 6 -0.000748583 -0.000269448 -0.000134033 14 1 0.000033623 0.000007098 0.000079722 15 6 -0.000464456 0.000145813 0.000449755 16 1 -0.000081986 -0.000558798 0.000103795 17 6 0.002803663 -0.000879645 0.000132277 18 6 -0.000035580 -0.000294115 -0.000055882 19 6 0.001279903 0.001240167 0.001391400 20 6 -0.000799662 -0.000162947 -0.000283746 21 6 -0.000500813 -0.000005270 0.000014101 22 1 0.000315099 0.000328768 -0.000203985 23 1 0.000013557 -0.000006592 -0.000176898 24 1 -0.000087430 -0.000033672 -0.000124554 25 6 0.000832061 -0.000229726 -0.000130320 26 1 -0.000247397 -0.000132035 0.000081552 27 1 -0.000509774 0.000209775 -0.000479294 28 1 -0.000233058 0.000246158 0.000356136 29 6 0.000488323 0.000119913 0.000600800 30 1 -0.000036124 -0.000283121 -0.000539813 31 1 -0.000056655 -0.000477639 0.000015280 32 1 0.000122726 -0.000007336 -0.000258801 33 6 0.001954127 0.000372583 0.000942513 34 6 -0.000679452 -0.000190407 -0.000172566 35 6 0.000005230 -0.000033058 -0.000091438 36 1 -0.000040737 -0.000006451 0.000005687 37 6 0.000222969 -0.000312689 -0.000000381 38 1 -0.000008764 0.000024201 0.000009949 39 6 0.000024769 -0.000034358 -0.000028711 40 1 -0.000109405 0.000037623 -0.000021981 41 6 0.000044125 0.000085865 0.000058359 42 6 0.000091659 0.000286326 0.000688948 43 1 0.000158374 -0.000464639 0.000602841 44 1 -0.000063490 -0.000187314 -0.000119406 45 1 0.000171808 -0.000012726 0.000029093 46 6 -0.000115360 -0.000455085 0.000381186 47 1 0.000116479 0.000265873 0.000039599 48 1 -0.000769927 0.000815964 -0.000087822 49 1 0.000314920 0.000012494 -0.000065118 50 6 0.004451692 0.002326284 -0.001133733 51 53 -0.000149291 -0.000086595 0.000310553 52 53 0.001361330 0.001175814 0.000042011 53 53 0.000150904 0.000765180 -0.000291417 54 53 -0.000091053 -0.000123316 -0.000109735 55 7 -0.000387437 0.000184280 -0.001410034 56 7 -0.002563833 0.000544331 -0.002064779 57 7 -0.004163288 -0.000631623 -0.001035225 58 7 -0.000705191 -0.000640856 0.001086876 59 6 0.000831681 -0.001790145 0.000909196 60 1 0.002343592 0.000430065 0.000676625 61 1 0.000297336 0.000778293 0.000090209 62 1 -0.000930087 0.000521751 -0.000330053 63 6 -0.000296872 0.002110685 -0.001346621 64 6 -0.000172642 -0.002452098 0.000880574 65 6 -0.000443961 -0.000315180 -0.000097142 66 6 -0.000641490 0.000137512 0.000061330 67 1 -0.000006704 0.000077507 -0.000011145 68 6 0.000297543 -0.000226814 -0.000105832 69 1 -0.000009246 -0.000012028 -0.000067510 70 6 0.000513944 0.000708482 -0.000590177 71 1 -0.000023146 -0.000081489 0.000044022 72 6 -0.000513111 -0.000429395 0.000961032 73 6 -0.001158201 -0.000327198 -0.001155355 74 1 -0.002627001 0.000381687 -0.000844728 75 1 0.000098864 0.000010110 0.000182835 76 1 -0.000106104 0.000044540 0.000645016 77 1 -0.000257587 0.000923728 -0.000236067 78 1 -0.000280448 -0.000007179 -0.000361320 79 1 0.000657510 -0.000393257 -0.000128549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004451692 RMS 0.000788403 Leave Link 716 at Sun Oct 29 09:08:24 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006530245 RMS 0.001165406 Search for a local minimum. Step number 51 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11654D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 47 49 51 50 DE= 1.17D-03 DEPred=-1.64D-04 R=-7.17D+00 Trust test=-7.17D+00 RLast= 5.34D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00081 0.00246 0.00268 0.00309 Eigenvalues --- 0.00328 0.00425 0.00672 0.00897 0.01023 Eigenvalues --- 0.01091 0.01372 0.01489 0.01505 0.01543 Eigenvalues --- 0.01552 0.01571 0.01645 0.01660 0.01738 Eigenvalues --- 0.01752 0.01776 0.01838 0.01849 0.01920 Eigenvalues --- 0.01929 0.01970 0.01994 0.02022 0.02045 Eigenvalues --- 0.02074 0.02087 0.02102 0.02104 0.02108 Eigenvalues --- 0.02127 0.02135 0.02141 0.02151 0.02153 Eigenvalues --- 0.02158 0.02209 0.02251 0.02284 0.02318 Eigenvalues --- 0.02358 0.02612 0.02973 0.03611 0.04046 Eigenvalues --- 0.04417 0.04852 0.05020 0.05221 0.05287 Eigenvalues --- 0.05307 0.05583 0.05753 0.05766 0.05827 Eigenvalues --- 0.05877 0.06126 0.06318 0.06920 0.07084 Eigenvalues --- 0.07147 0.07169 0.07306 0.07338 0.07379 Eigenvalues --- 0.07412 0.07494 0.07762 0.08306 0.08589 Eigenvalues --- 0.08844 0.08896 0.09020 0.09075 0.09972 Eigenvalues --- 0.11724 0.13216 0.13285 0.14073 0.14885 Eigenvalues --- 0.15301 0.15559 0.15660 0.15873 0.15959 Eigenvalues --- 0.15972 0.15974 0.15987 0.15989 0.15990 Eigenvalues --- 0.15994 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16005 0.16007 0.16010 0.16014 Eigenvalues --- 0.16020 0.16033 0.16034 0.16061 0.16064 Eigenvalues --- 0.16101 0.16124 0.16147 0.16178 0.16304 Eigenvalues --- 0.16314 0.16608 0.17489 0.18139 0.18712 Eigenvalues --- 0.20004 0.20346 0.21997 0.22057 0.22133 Eigenvalues --- 0.22145 0.22620 0.23179 0.23439 0.23538 Eigenvalues --- 0.23642 0.23821 0.23970 0.24554 0.24645 Eigenvalues --- 0.24889 0.25028 0.25141 0.25350 0.25481 Eigenvalues --- 0.25822 0.26303 0.27276 0.28457 0.28716 Eigenvalues --- 0.29105 0.29582 0.31239 0.31768 0.32173 Eigenvalues --- 0.32471 0.32607 0.32940 0.32964 0.33092 Eigenvalues --- 0.33269 0.33332 0.33387 0.33448 0.33562 Eigenvalues --- 0.33674 0.33748 0.33835 0.33908 0.33932 Eigenvalues --- 0.33954 0.33966 0.33988 0.34031 0.34034 Eigenvalues --- 0.34059 0.34071 0.34090 0.34166 0.34313 Eigenvalues --- 0.34513 0.34672 0.34756 0.34819 0.34820 Eigenvalues --- 0.34823 0.34852 0.34943 0.34974 0.34981 Eigenvalues --- 0.34997 0.35046 0.35078 0.35364 0.35591 Eigenvalues --- 0.36544 0.37270 0.37666 0.38181 0.38794 Eigenvalues --- 0.39771 0.40076 0.40402 0.40584 0.40878 Eigenvalues --- 0.41157 0.41278 0.41897 0.41933 0.42521 Eigenvalues --- 0.42546 0.42867 0.43177 0.43697 0.45166 Eigenvalues --- 0.45241 0.45253 0.45403 0.46021 0.46303 Eigenvalues --- 0.46472 0.46536 0.49204 0.49883 0.50278 Eigenvalues --- 0.51901 0.55838 0.62895 0.68680 1.16855 Eigenvalues --- 2.55631 RFO step: Lambda=-8.70320211D-05 EMin= 1.20240914D-04 Quartic linear search produced a step of -0.89960. Iteration 1 RMS(Cart)= 0.07387688 RMS(Int)= 0.00483472 Iteration 2 RMS(Cart)= 0.00676088 RMS(Int)= 0.00009712 Iteration 3 RMS(Cart)= 0.00011511 RMS(Int)= 0.00001180 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001180 ITry= 1 IFail=0 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75116 0.00010 -0.00229 0.00007 -0.00222 4.74894 R2 4.75171 -0.00161 -0.00767 -0.00036 -0.00802 4.74369 R3 3.61433 0.00187 0.01392 -0.00118 0.01274 3.62707 R4 3.62103 -0.00047 -0.00662 -0.00059 -0.00722 3.61381 R5 4.73609 -0.00029 -0.00268 -0.00020 -0.00288 4.73320 R6 4.75151 0.00005 0.00001 0.00100 0.00100 4.75252 R7 3.66550 -0.00140 0.01417 0.00138 0.01552 3.68103 R8 3.61987 0.00000 -0.00300 -0.00059 -0.00357 3.61630 R9 2.62220 0.00008 0.00008 0.00006 0.00014 2.62234 R10 2.71157 0.00102 -0.00268 -0.00033 -0.00302 2.70855 R11 2.68623 -0.00061 -0.00161 -0.00020 -0.00182 2.68441 R12 2.04576 0.00036 -0.00023 0.00021 -0.00002 2.04574 R13 2.65513 -0.00083 -0.00115 0.00009 -0.00106 2.65408 R14 2.05058 -0.00001 -0.00016 -0.00001 -0.00017 2.05041 R15 2.59020 -0.00039 0.00115 0.00019 0.00134 2.59154 R16 2.05160 -0.00008 -0.00017 -0.00000 -0.00018 2.05142 R17 2.67857 0.00048 -0.00069 0.00002 -0.00067 2.67789 R18 2.67954 0.00007 0.00008 0.00015 0.00024 2.67978 R19 2.73151 0.00128 0.00105 -0.00019 0.00086 2.73237 R20 2.05180 -0.00008 -0.00007 0.00001 -0.00007 2.05173 R21 2.58907 -0.00030 0.00011 0.00008 0.00019 2.58926 R22 2.05047 -0.00001 -0.00017 -0.00001 -0.00017 2.05030 R23 2.65675 -0.00087 -0.00043 0.00027 -0.00016 2.65659 R24 2.04747 0.00034 0.00031 0.00001 0.00033 2.04780 R25 2.62064 0.00043 0.00066 -0.00053 0.00012 2.62077 R26 2.71304 0.00157 -0.00086 -0.00003 -0.00089 2.71215 R27 2.69711 -0.00048 0.00156 0.00017 0.00173 2.69884 R28 2.91257 0.00091 -0.00156 0.00078 -0.00078 2.91179 R29 2.58624 -0.00055 -0.00519 -0.00096 -0.00614 2.58010 R30 2.53490 0.00006 0.00334 0.00110 0.00444 2.53934 R31 2.92512 0.00001 0.00375 -0.00013 0.00362 2.92874 R32 2.91811 -0.00007 -0.00228 -0.00029 -0.00258 2.91554 R33 2.91643 -0.00069 -0.00061 0.00009 -0.00052 2.91591 R34 2.05853 -0.00047 -0.00121 -0.00001 -0.00122 2.05730 R35 2.05649 -0.00002 -0.00039 -0.00025 -0.00064 2.05586 R36 2.06622 0.00011 -0.00012 0.00001 -0.00012 2.06610 R37 2.06847 -0.00012 -0.00018 0.00003 -0.00015 2.06831 R38 2.06261 -0.00064 -0.00034 0.00003 -0.00031 2.06231 R39 2.06103 0.00037 0.00044 0.00003 0.00047 2.06151 R40 2.05925 -0.00046 -0.00060 -0.00010 -0.00070 2.05855 R41 2.06218 0.00023 0.00060 -0.00016 0.00044 2.06262 R42 2.06482 0.00027 0.00022 -0.00000 0.00021 2.06504 R43 2.66952 -0.00026 -0.00209 -0.00016 -0.00225 2.66728 R44 2.65693 -0.00066 0.00047 0.00013 0.00060 2.65753 R45 2.69403 0.00015 0.00081 -0.00003 0.00078 2.69480 R46 2.63935 0.00039 0.00056 0.00003 0.00060 2.63995 R47 2.85043 0.00024 -0.00018 -0.00015 -0.00033 2.85010 R48 2.05242 -0.00004 -0.00019 -0.00003 -0.00022 2.05220 R49 2.63335 0.00024 -0.00025 -0.00001 -0.00026 2.63309 R50 2.05175 -0.00003 -0.00012 0.00000 -0.00012 2.05163 R51 2.62710 0.00002 0.00056 0.00013 0.00069 2.62779 R52 2.05313 0.00000 -0.00007 -0.00004 -0.00011 2.05302 R53 2.64644 -0.00008 -0.00073 -0.00006 -0.00080 2.64564 R54 2.84707 0.00024 0.00081 -0.00000 0.00080 2.84788 R55 2.06506 -0.00072 0.00059 0.00077 0.00136 2.06642 R56 2.06484 -0.00008 -0.00053 -0.00007 -0.00059 2.06425 R57 2.06825 -0.00002 -0.00012 -0.00047 -0.00059 2.06766 R58 2.06791 -0.00018 -0.00071 -0.00028 -0.00099 2.06692 R59 2.05321 0.00111 0.00045 0.00016 0.00061 2.05382 R60 2.06982 -0.00013 -0.00054 0.00016 -0.00037 2.06945 R61 2.56654 -0.00185 -0.00326 -0.00175 -0.00502 2.56152 R62 2.52013 0.00474 -0.00172 0.00066 -0.00104 2.51910 R63 2.82521 0.00132 0.00233 -0.00012 0.00221 2.82742 R64 2.69546 0.00188 -0.00004 -0.00037 -0.00042 2.69505 R65 2.06081 -0.00173 0.00113 0.00029 0.00142 2.06223 R66 2.05660 0.00076 0.00086 0.00038 0.00124 2.05783 R67 2.06620 -0.00079 -0.00303 -0.00097 -0.00401 2.06219 R68 2.65503 0.00230 0.00455 0.00093 0.00548 2.66051 R69 2.66618 0.00381 -0.00176 0.00037 -0.00139 2.66480 R70 2.84426 0.00006 -0.00073 0.00030 -0.00043 2.84383 R71 2.64422 -0.00032 -0.00158 -0.00038 -0.00195 2.64227 R72 2.06801 -0.00097 -0.00181 0.00001 -0.00180 2.06621 R73 2.05663 -0.00022 0.00226 -0.00036 0.00190 2.05853 R74 2.06997 0.00003 -0.00055 0.00009 -0.00047 2.06950 R75 2.05269 -0.00008 -0.00036 -0.00002 -0.00038 2.05231 R76 2.63102 -0.00116 0.00004 0.00013 0.00017 2.63119 R77 2.05172 -0.00002 -0.00010 -0.00001 -0.00012 2.05161 R78 2.63022 -0.00029 -0.00089 -0.00038 -0.00127 2.62895 R79 2.05263 0.00001 0.00005 0.00004 0.00008 2.05271 R80 2.64419 -0.00049 0.00013 0.00022 0.00035 2.64454 R81 2.85262 0.00130 0.00075 -0.00000 0.00074 2.85336 R82 2.07106 -0.00151 0.00074 -0.00021 0.00052 2.07158 R83 2.06451 -0.00007 -0.00006 0.00012 0.00006 2.06456 R84 2.06779 -0.00061 -0.00238 -0.00031 -0.00269 2.06510 A1 1.97298 -0.00107 0.00317 -0.00031 0.00280 1.97577 A2 1.94049 0.00045 -0.00038 -0.00156 -0.00193 1.93856 A3 2.06783 0.00037 0.01376 0.00077 0.01452 2.08235 A4 2.17067 0.00086 -0.01194 -0.00106 -0.01301 2.15766 A5 1.98131 0.00045 -0.00304 0.00239 -0.00065 1.98066 A6 1.22460 -0.00070 -0.00241 0.00025 -0.00217 1.22243 A7 1.98183 -0.00033 -0.00583 -0.00114 -0.00696 1.97487 A8 2.17759 -0.00042 -0.00368 -0.00059 -0.00427 2.17332 A9 2.01163 0.00126 0.00946 0.00549 0.01497 2.02660 A10 1.93743 0.00004 -0.00649 0.00083 -0.00567 1.93176 A11 2.01182 -0.00086 0.01400 -0.00410 0.00989 2.02171 A12 1.22730 0.00060 -0.00271 -0.00043 -0.00315 1.22415 A13 2.09144 0.00052 0.00097 0.00022 0.00119 2.09262 A14 2.03895 -0.00386 0.00146 -0.00071 0.00074 2.03970 A15 2.14802 0.00330 -0.00350 0.00034 -0.00317 2.14486 A16 2.06313 -0.00038 -0.00022 -0.00010 -0.00032 2.06281 A17 2.13765 0.00077 -0.00030 -0.00026 -0.00056 2.13709 A18 2.08159 -0.00039 0.00058 0.00035 0.00093 2.08253 A19 2.09057 0.00010 -0.00007 0.00005 -0.00001 2.09056 A20 2.08089 -0.00052 -0.00014 0.00001 -0.00013 2.08076 A21 2.11126 0.00042 0.00006 -0.00008 -0.00002 2.11124 A22 2.11016 -0.00002 -0.00016 -0.00011 -0.00027 2.10989 A23 2.10568 0.00025 0.00014 0.00003 0.00016 2.10585 A24 2.06691 -0.00023 0.00002 0.00007 0.00009 2.06700 A25 2.06800 -0.00150 0.00107 0.00051 0.00158 2.06958 A26 2.10880 0.00068 -0.00064 -0.00011 -0.00076 2.10804 A27 2.10626 0.00082 -0.00044 -0.00041 -0.00085 2.10541 A28 2.06533 -0.00018 -0.00053 -0.00008 -0.00061 2.06472 A29 2.10742 0.00032 0.00062 0.00015 0.00077 2.10819 A30 2.11040 -0.00014 -0.00011 -0.00007 -0.00018 2.11022 A31 2.11289 0.00027 -0.00021 0.00001 -0.00020 2.11270 A32 2.08238 -0.00059 -0.00086 0.00010 -0.00076 2.08163 A33 2.08764 0.00032 0.00098 -0.00009 0.00090 2.08854 A34 2.07708 -0.00005 0.00030 0.00020 0.00050 2.07759 A35 2.13613 0.00098 0.00070 -0.00040 0.00029 2.13642 A36 2.06926 -0.00093 -0.00108 0.00022 -0.00086 2.06840 A37 2.09305 0.00009 -0.00025 0.00033 0.00007 2.09312 A38 2.03620 -0.00647 -0.00686 0.00053 -0.00632 2.02988 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0.00937 0.00202 0.01139 1.08444 D109 1.23385 0.00011 0.01526 0.00779 0.02305 1.25690 D110 -0.89505 -0.00014 0.01400 0.00780 0.02180 -0.87325 D111 -2.96377 0.00007 0.01502 0.00745 0.02247 -2.94130 D112 -2.95113 0.00019 0.01694 0.00917 0.02611 -2.92502 D113 1.20314 -0.00006 0.01568 0.00919 0.02487 1.22801 D114 -0.86558 0.00015 0.01670 0.00883 0.02554 -0.84004 D115 -0.92394 0.00002 0.01688 0.00820 0.02508 -0.89887 D116 -3.05285 -0.00023 0.01562 0.00821 0.02383 -3.02902 D117 1.16161 -0.00002 0.01664 0.00786 0.02450 1.18612 D118 0.07544 0.00047 0.00687 -0.00025 0.00662 0.08206 D119 -3.01744 0.00093 0.00677 -0.00298 0.00379 -3.01364 D120 3.12282 0.00012 0.00704 0.00198 0.00903 3.13185 D121 0.02994 0.00058 0.00694 -0.00074 0.00620 0.03614 D122 -0.07068 -0.00039 -0.00946 -0.00037 -0.00983 -0.08051 D123 3.06912 -0.00026 -0.01676 -0.00021 -0.01697 3.05215 D124 -3.11458 -0.00035 -0.00995 -0.00264 -0.01258 -3.12716 D125 0.02522 -0.00023 -0.01725 -0.00248 -0.01972 0.00550 D126 -1.58074 0.00146 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-3.11790 0.00009 0.00327 -0.00096 0.00231 -3.11559 D145 0.02310 0.00015 0.00082 -0.00020 0.00063 0.02372 D146 0.00697 -0.00005 0.00146 -0.00043 0.00103 0.00800 D147 -3.13522 0.00001 -0.00099 0.00034 -0.00065 -3.13587 D148 0.02077 0.00005 0.00555 0.00059 0.00614 0.02691 D149 -3.11910 -0.00006 0.01260 0.00044 0.01305 -3.10605 D150 -3.12142 0.00011 0.00313 0.00135 0.00448 -3.11693 D151 0.02191 -0.00001 0.01019 0.00120 0.01139 0.03329 D152 2.34826 -0.00012 0.00953 0.04050 0.05003 2.39829 D153 0.23428 -0.00003 0.00786 0.03967 0.04753 0.28181 D154 -1.85350 -0.00019 0.00897 0.04099 0.04995 -1.80355 D155 -0.79514 0.00001 0.00215 0.04066 0.04281 -0.75233 D156 -2.90913 0.00009 0.00048 0.03982 0.04031 -2.86882 D157 1.28628 -0.00006 0.00159 0.04114 0.04273 1.32901 D158 0.12391 -0.00116 -0.01207 0.00568 -0.00639 0.11752 D159 2.52802 -0.00141 -0.02896 0.01320 -0.01576 2.51227 D160 -3.06149 -0.00127 -0.00161 0.01162 0.01000 -3.05149 D161 -0.65738 -0.00153 -0.01850 0.01913 0.00063 -0.65674 D162 -0.12542 0.00121 0.01170 -0.00582 0.00586 -0.11956 D163 -3.13360 0.00154 0.00143 -0.00494 -0.00351 -3.13711 D164 3.06076 0.00150 0.00069 -0.01169 -0.01102 3.04974 D165 0.05258 0.00183 -0.00958 -0.01081 -0.02038 0.03219 D166 2.01014 -0.00057 -0.13999 -0.09876 -0.23875 1.77139 D167 -0.11606 -0.00014 -0.13228 -0.08949 -0.22177 -0.33784 D168 -2.20481 -0.00022 -0.14265 -0.09314 -0.23578 -2.44059 D169 -1.18143 -0.00084 -0.12781 -0.09209 -0.21990 -1.40133 D170 2.97555 -0.00041 -0.12010 -0.08281 -0.20292 2.77263 D171 0.88681 -0.00048 -0.13047 -0.08647 -0.21693 0.66988 D172 1.37342 0.00222 0.04324 -0.01011 0.03313 1.40655 D173 -1.72042 0.00343 0.04334 -0.00912 0.03423 -1.68619 D174 -2.00731 0.00361 0.06617 -0.01125 0.05492 -1.95238 D175 1.18204 0.00482 0.06628 -0.01026 0.05602 1.23807 D176 -0.09090 0.00015 0.00755 -0.00546 0.00210 -0.08880 D177 3.10189 -0.00003 0.00379 -0.00360 0.00018 3.10207 D178 3.00168 -0.00088 0.00760 -0.00638 0.00123 3.00290 D179 -0.08872 -0.00106 0.00383 -0.00452 -0.00069 -0.08940 D180 -3.10823 -0.00019 -0.00427 0.00216 -0.00211 -3.11034 D181 0.07017 0.00143 0.00274 0.00532 0.00807 0.07824 D182 0.08187 0.00107 -0.00412 0.00321 -0.00092 0.08095 D183 -3.02292 0.00268 0.00288 0.00637 0.00927 -3.01365 D184 2.77682 -0.00042 -0.10123 0.02755 -0.07368 2.70315 D185 0.65766 -0.00024 -0.09742 0.02707 -0.07035 0.58730 D186 -1.42804 -0.00030 -0.09668 0.02716 -0.06952 -1.49756 D187 -0.41673 -0.00020 -0.09750 0.02569 -0.07180 -0.48853 D188 -2.53590 -0.00002 -0.09369 0.02521 -0.06848 -2.60437 D189 1.66159 -0.00008 -0.09295 0.02531 -0.06764 1.59395 D190 -3.11696 0.00029 -0.00061 0.00172 0.00111 -3.11585 D191 0.03416 0.00035 -0.00240 0.00248 0.00008 0.03424 D192 0.07454 0.00014 -0.00394 0.00350 -0.00044 0.07410 D193 -3.05752 0.00020 -0.00574 0.00426 -0.00147 -3.05899 D194 -3.13949 -0.00014 -0.00136 -0.00034 -0.00170 -3.14119 D195 0.02580 0.00044 0.00120 0.00083 0.00203 0.02783 D196 0.01176 -0.00008 -0.00318 0.00043 -0.00275 0.00901 D197 -3.10615 0.00050 -0.00062 0.00160 0.00099 -3.10515 D198 3.09510 -0.00089 -0.00119 -0.00249 -0.00368 3.09142 D199 -0.03308 -0.00038 -0.00142 -0.00220 -0.00362 -0.03670 D200 -0.02281 -0.00031 0.00134 -0.00132 0.00003 -0.02278 D201 3.13220 0.00020 0.00111 -0.00103 0.00008 3.13228 D202 -0.01976 -0.00043 0.00271 0.00018 0.00289 -0.01687 D203 3.08584 -0.00181 -0.00390 -0.00283 -0.00673 3.07912 D204 3.13508 0.00007 0.00251 0.00046 0.00296 3.13804 D205 -0.04250 -0.00131 -0.00411 -0.00255 -0.00665 -0.04916 D206 -1.41642 -0.00174 -0.04931 -0.04426 -0.09358 -1.51000 D207 2.77969 -0.00116 -0.04590 -0.04222 -0.08812 2.69157 D208 0.69072 -0.00061 -0.04399 -0.04128 -0.08527 0.60545 D209 1.76245 -0.00019 -0.04230 -0.04110 -0.08340 1.67905 D210 -0.32462 0.00039 -0.03889 -0.03905 -0.07794 -0.40256 D211 -2.41359 0.00094 -0.03697 -0.03812 -0.07509 -2.48868 Item Value Threshold Converged? Maximum Force 0.006530 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.403958 0.001800 NO RMS Displacement 0.074650 0.001200 NO Predicted change in Energy=-1.149149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:08:24 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=2 Diff= 6.07D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.231986 -0.016530 -1.073423 2 13 0 2.536714 -0.062734 0.939872 3 6 0 -1.231855 2.440739 0.287385 4 6 0 -2.359966 3.218973 0.505066 5 1 0 -3.303187 2.715848 0.675742 6 6 0 -2.327016 4.622402 0.461970 7 1 0 -3.231737 5.188929 0.656446 8 6 0 -1.156336 5.254642 0.129597 9 1 0 -1.106769 6.337080 0.063820 10 6 0 0.007844 4.506227 -0.174830 11 6 0 1.170642 5.201169 -0.594232 12 1 0 1.130602 6.284715 -0.650216 13 6 0 2.310773 4.520633 -0.932389 14 1 0 3.201811 5.047918 -1.256709 15 6 0 2.332251 3.119146 -0.824370 16 1 0 3.252268 2.588978 -1.040668 17 6 0 1.231272 2.389276 -0.401896 18 6 0 0.005039 3.063262 -0.082640 19 6 0 -2.170877 0.397385 1.248429 20 6 0 -2.109250 0.688307 2.760312 21 6 0 -1.971643 -0.638102 3.550028 22 1 0 -1.125759 -1.229493 3.203683 23 1 0 -2.875137 -1.241754 3.496561 24 1 0 -1.793928 -0.385817 4.598909 25 6 0 -3.394449 1.381748 3.258053 26 1 0 -3.290145 1.566108 4.331865 27 1 0 -4.271739 0.748023 3.117534 28 1 0 -3.562581 2.343711 2.771816 29 6 0 -0.887538 1.566586 3.102358 30 1 0 -1.004589 2.595903 2.765515 31 1 0 0.027899 1.162974 2.665983 32 1 0 -0.762805 1.578777 4.187918 33 6 0 -3.777595 -1.534320 1.180694 34 6 0 -5.150341 -1.220952 1.278650 35 6 0 -6.016969 -2.185065 1.799275 36 1 0 -7.073022 -1.948860 1.890445 37 6 0 -5.546138 -3.439927 2.180225 38 1 0 -6.230724 -4.177873 2.587004 39 6 0 -4.200647 -3.751172 2.017598 40 1 0 -3.834304 -4.736779 2.290848 41 6 0 -3.295596 -2.815831 1.501787 42 6 0 -5.688925 0.096962 0.780937 43 1 0 -5.244298 0.956339 1.290372 44 1 0 -6.770690 0.147027 0.924159 45 1 0 -5.484174 0.228744 -0.285785 46 6 0 -1.856367 -3.215107 1.300931 47 1 0 -1.486097 -3.788355 2.155691 48 1 0 -1.199079 -2.361118 1.159916 49 1 0 -1.756110 -3.844690 0.410522 50 6 0 1.986612 0.305083 -1.298065 51 53 0 -3.648234 1.417976 -2.574010 52 53 0 -1.060046 -1.870051 -2.295055 53 53 0 1.668779 -1.749982 2.574933 54 53 0 4.397498 1.349991 1.870750 55 7 0 -1.410202 1.031611 0.308612 56 7 0 -2.912229 -0.540750 0.635243 57 7 0 1.419687 0.979919 -0.268224 58 7 0 2.774185 -0.675955 -0.857259 59 6 0 1.724622 0.607546 -2.739768 60 1 0 2.539129 1.182325 -3.183738 61 1 0 0.800723 1.174430 -2.844093 62 1 0 1.645910 -0.334455 -3.285021 63 6 0 3.511206 -1.556346 -1.703211 64 6 0 3.153898 -2.916519 -1.769413 65 6 0 2.083319 -3.497880 -0.885912 66 6 0 3.863353 -3.745870 -2.643420 67 1 0 3.577727 -4.791012 -2.718040 68 6 0 4.923854 -3.256405 -3.401338 69 1 0 5.463426 -3.914666 -4.075297 70 6 0 5.310525 -1.926825 -3.266864 71 1 0 6.166320 -1.550969 -3.820286 72 6 0 4.623063 -1.057306 -2.412615 73 6 0 5.124600 0.355654 -2.233994 74 1 0 4.612004 1.076989 -2.881023 75 1 0 6.187470 0.409994 -2.480888 76 1 0 5.004625 0.697034 -1.202836 77 1 0 1.637544 -4.385311 -1.343355 78 1 0 1.284249 -2.787597 -0.677061 79 1 0 2.511565 -3.795605 0.077044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0539467 0.0342615 0.0331573 Leave Link 202 at Sun Oct 29 09:08:24 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5544.6329277221 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2610507857 Hartrees. Nuclear repulsion after empirical dispersion term = 5544.3718769364 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:08:24 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29311 LenP2D= 85789. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 777 778 782 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:08:27 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:08:28 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000703 -0.003576 0.000478 Ang= 0.42 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999718 -0.023056 -0.004899 -0.002996 Ang= -2.72 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.00D-01 Max alpha theta= 2.688 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 09:08:29 2023, MaxMem= 1073741824 cpu: 10.1 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27918211891 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27918211891 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 51.763 Goal= None Shift= 0.000 GapD= 51.763 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.60D-04 MaxDP=8.84D-03 OVMax= 9.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.60D-04 CP: 1.00D+00 E= -2029.28317939533 Delta-E= -0.003997276419 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28317939533 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.768D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.767D-01 0.108D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.21D-03 DE=-4.00D-03 OVMax= 1.63D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 1.04D+00 E= -2029.28322297819 Delta-E= -0.000043582862 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28322297819 IErMin= 3 ErrMin= 7.83D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.601D+00 0.445D+00 Coeff: -0.452D-01 0.601D+00 0.445D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=5.85D-04 DE=-4.36D-05 OVMax= 1.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28319354050 Delta-E= 0.000029437692 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28319354050 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=5.85D-04 DE= 2.94D-05 OVMax= 1.34D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -2029.28321035281 Delta-E= -0.000016812317 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28321035281 IErMin= 2 ErrMin= 9.09D-05 ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D+00 0.681D+00 Coeff: 0.319D+00 0.681D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.88D-06 MaxDP=1.04D-03 DE=-1.68D-05 OVMax= 2.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.88D-06 CP: 1.00D+00 1.00D+00 E= -2029.28320322800 Delta-E= 0.000007124812 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28321035281 IErMin= 2 ErrMin= 9.09D-05 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: -0.254D-02 0.566D+00 0.436D+00 Coeff-En: 0.000D+00 0.592D+00 0.408D+00 Coeff: -0.121D-02 0.580D+00 0.421D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=5.85D-04 DE= 7.12D-06 OVMax= 1.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.01D+00 4.69D-01 E= -2029.28322058756 Delta-E= -0.000017359559 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28322058756 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.393D+00 0.288D+00 0.323D+00 Coeff: -0.422D-02 0.393D+00 0.288D+00 0.323D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.67D-07 MaxDP=6.47D-05 DE=-1.74D-05 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.01D+00 4.38D-01 3.94D-01 E= -2029.28322084947 Delta-E= -0.000000261912 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28322084947 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.217D+00 0.159D+00 0.191D+00 0.436D+00 Coeff: -0.244D-02 0.217D+00 0.159D+00 0.191D+00 0.436D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=8.86D-06 DE=-2.62D-07 OVMax= 2.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.94D-08 CP: 1.00D+00 1.01D+00 4.39D-01 4.03D-01 8.24D-01 E= -2029.28322085192 Delta-E= -0.000000002446 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28322085192 IErMin= 6 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-03 0.666D-01 0.491D-01 0.623D-01 0.299D+00 0.524D+00 Coeff: -0.788D-03 0.666D-01 0.491D-01 0.623D-01 0.299D+00 0.524D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=3.26D-06 DE=-2.45D-09 OVMax= 5.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.01D+00 4.40D-01 3.99D-01 8.62D-01 CP: 7.40D-01 E= -2029.28322085244 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28322085244 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 5.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.803D-02 0.601D-02 0.912D-02 0.105D+00 0.288D+00 Coeff-Com: 0.583D+00 Coeff: -0.112D-03 0.803D-02 0.601D-02 0.912D-02 0.105D+00 0.288D+00 Coeff: 0.583D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=7.33D-07 DE=-5.23D-10 OVMax= 2.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.64D-09 CP: 1.00D+00 1.01D+00 4.40D-01 4.00D-01 8.68D-01 CP: 7.76D-01 7.32D-01 E= -2029.28322085253 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28322085253 IErMin= 8 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.321D-02-0.232D-02-0.190D-02 0.298D-01 0.119D+00 Coeff-Com: 0.377D+00 0.482D+00 Coeff: 0.270D-04-0.321D-02-0.232D-02-0.190D-02 0.298D-01 0.119D+00 Coeff: 0.377D+00 0.482D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=3.47D-07 DE=-8.37D-11 OVMax= 9.39D-07 SCF Done: E(RB3LYP) = -2029.28322085 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0225 KE= 1.984613705626D+03 PE=-1.580464346302D+04 EE= 6.246374659606D+03 Leave Link 502 at Sun Oct 29 09:12:06 2023, MaxMem= 1073741824 cpu: 1729.3 elap: 216.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29311 LenP2D= 85789. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:12:08 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:12:08 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:13:38 2023, MaxMem= 1073741824 cpu: 715.1 elap: 89.5 (Enter /opt/g16/l716.exe) Dipole =-5.12924153D-01 7.14955152D-01 7.67298420D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000203821 -0.001283329 0.000282109 2 13 0.001043162 0.001475039 0.001508582 3 6 0.000446902 0.000219994 -0.000077472 4 6 -0.000443920 -0.000122285 -0.000246544 5 1 0.000303504 -0.000127201 -0.000174725 6 6 0.000016431 0.000327738 0.000118537 7 1 0.000084353 -0.000068051 -0.000077214 8 6 0.000695039 0.000196922 -0.000057655 9 1 -0.000094870 -0.000013989 -0.000013616 10 6 -0.000749537 -0.000531458 -0.000031743 11 6 0.000527887 0.000324357 0.000068436 12 1 -0.000010757 -0.000031708 -0.000024159 13 6 -0.000596482 -0.000475222 -0.000045511 14 1 -0.000024366 0.000024390 0.000107335 15 6 -0.000278324 0.000966935 -0.000062443 16 1 -0.000123751 -0.000131655 -0.000342721 17 6 0.002006329 -0.001029452 0.000356175 18 6 -0.000429315 0.000008991 -0.000065037 19 6 0.001472223 0.000278173 0.001134120 20 6 -0.001190098 -0.001385449 -0.000874519 21 6 0.000066104 0.000846777 0.000633201 22 1 0.000141507 0.000048750 -0.000127095 23 1 0.000120517 -0.000284439 -0.000001707 24 1 -0.000021804 -0.000082629 -0.000127707 25 6 0.001102653 0.000200147 -0.000002215 26 1 -0.000223172 -0.000076408 0.000033073 27 1 -0.000293031 -0.000047854 -0.000020904 28 1 -0.000053271 0.000117645 0.000118254 29 6 0.000260948 0.000192662 0.000428302 30 1 -0.000025720 -0.000099806 -0.000137004 31 1 0.000015484 -0.000312000 -0.000184728 32 1 -0.000072787 0.000084323 -0.000147398 33 6 0.001176560 0.000363799 0.000218846 34 6 -0.000607514 0.000062771 0.000065530 35 6 0.000004359 0.000050643 0.000185642 36 1 0.000051272 0.000013443 -0.000012074 37 6 0.000077818 -0.000171631 -0.000097493 38 1 0.000018552 -0.000009441 0.000019337 39 6 0.000225884 -0.000091880 0.000063214 40 1 -0.000097837 -0.000014172 0.000054355 41 6 -0.000366643 0.000113770 -0.000003228 42 6 0.000207555 0.000349951 0.000060032 43 1 0.000028483 -0.000256656 0.000366976 44 1 0.000103588 -0.000003630 -0.000118936 45 1 0.000280096 -0.000160213 0.000002636 46 6 0.000332897 -0.000195421 0.000378713 47 1 0.000004307 0.000202908 -0.000092125 48 1 -0.000610769 0.000638107 -0.000121837 49 1 0.000057261 -0.000107506 -0.000055955 50 6 0.002559042 0.001553938 0.000718489 51 53 0.000097248 -0.000125539 0.000239438 52 53 0.000513049 0.000469908 0.000335611 53 53 -0.000224058 0.000058728 0.000054838 54 53 -0.000202035 -0.000218598 0.000099916 55 7 -0.000389484 -0.000072431 0.000428125 56 7 -0.001691848 0.000687079 -0.002215563 57 7 -0.003212342 -0.000140849 -0.001700898 58 7 -0.001815636 -0.001560233 -0.000738238 59 6 -0.000915578 -0.001694041 0.000555335 60 1 -0.000185268 0.000867599 -0.000805559 61 1 0.000267278 0.000368931 0.000040156 62 1 0.000200429 0.000297227 0.000286903 63 6 0.000304213 -0.000213161 -0.000610716 64 6 0.000118728 0.000273862 0.000252727 65 6 0.000874624 0.000181614 0.000236539 66 6 -0.000315352 -0.000126486 0.000129404 67 1 -0.000058552 -0.000133607 0.000020154 68 6 0.000288672 -0.000309310 -0.000313774 69 1 0.000077322 -0.000112923 -0.000013171 70 6 0.000183228 0.000534567 -0.000197885 71 1 0.000011205 0.000089387 0.000007201 72 6 -0.000867163 0.000016539 0.000506814 73 6 0.000480938 0.000245549 -0.000578563 74 1 0.000254721 -0.000293383 0.000541811 75 1 -0.000072660 0.000034929 0.000167594 76 1 -0.000069621 0.000012438 0.000128393 77 1 -0.000230358 0.000120327 -0.000142905 78 1 -0.000650325 -0.000402975 0.000058897 79 1 0.000315697 -0.000403836 -0.000350715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212342 RMS 0.000586741 Leave Link 716 at Sun Oct 29 09:13:38 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179347 RMS 0.000424885 Search for a local minimum. Step number 52 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42489D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 50 52 DE= -1.04D-04 DEPred=-1.15D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 7.1352D-01 8.3218D-01 Trust test= 9.05D-01 RLast= 2.77D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00082 0.00244 0.00267 0.00308 Eigenvalues --- 0.00331 0.00432 0.00509 0.00762 0.01043 Eigenvalues --- 0.01076 0.01241 0.01495 0.01508 0.01548 Eigenvalues --- 0.01551 0.01570 0.01644 0.01664 0.01726 Eigenvalues --- 0.01747 0.01767 0.01839 0.01872 0.01920 Eigenvalues --- 0.01928 0.01954 0.02005 0.02022 0.02047 Eigenvalues --- 0.02072 0.02087 0.02100 0.02104 0.02108 Eigenvalues --- 0.02127 0.02136 0.02142 0.02144 0.02153 Eigenvalues --- 0.02154 0.02177 0.02212 0.02265 0.02288 Eigenvalues --- 0.02355 0.02825 0.03011 0.03353 0.03780 Eigenvalues --- 0.04412 0.04625 0.05196 0.05232 0.05277 Eigenvalues --- 0.05301 0.05637 0.05759 0.05776 0.05851 Eigenvalues --- 0.05884 0.06145 0.06394 0.06905 0.07092 Eigenvalues --- 0.07118 0.07157 0.07294 0.07332 0.07395 Eigenvalues --- 0.07415 0.07496 0.07646 0.08131 0.08583 Eigenvalues --- 0.08774 0.08845 0.08912 0.09077 0.10215 Eigenvalues --- 0.11656 0.13125 0.13365 0.14093 0.14863 Eigenvalues --- 0.15080 0.15542 0.15571 0.15854 0.15948 Eigenvalues --- 0.15968 0.15973 0.15983 0.15988 0.15989 Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16012 0.16015 Eigenvalues --- 0.16020 0.16031 0.16040 0.16063 0.16066 Eigenvalues --- 0.16091 0.16108 0.16158 0.16194 0.16232 Eigenvalues --- 0.16336 0.16740 0.16830 0.17744 0.18799 Eigenvalues --- 0.20200 0.20328 0.22017 0.22057 0.22118 Eigenvalues --- 0.22185 0.22530 0.23130 0.23453 0.23493 Eigenvalues --- 0.23631 0.23829 0.24076 0.24548 0.24764 Eigenvalues --- 0.24883 0.25009 0.25222 0.25331 0.25402 Eigenvalues --- 0.25661 0.26631 0.27513 0.28370 0.28803 Eigenvalues --- 0.29126 0.29615 0.30584 0.31705 0.32141 Eigenvalues --- 0.32562 0.32723 0.32955 0.32982 0.33098 Eigenvalues --- 0.33242 0.33329 0.33385 0.33458 0.33546 Eigenvalues --- 0.33638 0.33763 0.33843 0.33887 0.33938 Eigenvalues --- 0.33960 0.33970 0.33988 0.34034 0.34037 Eigenvalues --- 0.34058 0.34063 0.34095 0.34166 0.34396 Eigenvalues --- 0.34606 0.34706 0.34795 0.34819 0.34822 Eigenvalues --- 0.34833 0.34845 0.34937 0.34954 0.34976 Eigenvalues --- 0.35008 0.35056 0.35082 0.35261 0.35382 Eigenvalues --- 0.36244 0.37281 0.37644 0.38288 0.39020 Eigenvalues --- 0.39847 0.40178 0.40386 0.40755 0.41035 Eigenvalues --- 0.41256 0.41316 0.41908 0.42143 0.42535 Eigenvalues --- 0.42686 0.42875 0.43433 0.44039 0.45177 Eigenvalues --- 0.45233 0.45266 0.45454 0.46065 0.46336 Eigenvalues --- 0.46373 0.46661 0.48438 0.49976 0.50619 Eigenvalues --- 0.51506 0.55324 0.60871 0.70265 0.99736 Eigenvalues --- 3.16272 RFO step: Lambda=-3.76413914D-04 EMin= 9.36828927D-05 Quartic linear search produced a step of 1.21692. Iteration 1 RMS(Cart)= 0.09798439 RMS(Int)= 0.00138500 Iteration 2 RMS(Cart)= 0.00335761 RMS(Int)= 0.00004630 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00004626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004626 ITry= 1 IFail=0 DXMaxC= 4.55D-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 4.74894 0.00014 0.00040 0.00383 0.00423 4.75317 R2 4.74369 -0.00050 0.00061 0.00193 0.00253 4.74622 R3 3.62707 0.00074 -0.00333 -0.00964 -0.01298 3.61408 R4 3.61381 0.00001 0.00017 0.00638 0.00657 3.62038 R5 4.73320 -0.00017 0.00012 0.00393 0.00405 4.73726 R6 4.75252 -0.00004 0.00121 0.00195 0.00316 4.75568 R7 3.68103 -0.00153 -0.00028 -0.01559 -0.01577 3.66525 R8 3.61630 -0.00047 -0.00028 0.00286 0.00246 3.61876 R9 2.62234 -0.00005 0.00006 -0.00037 -0.00031 2.62204 R10 2.70855 0.00108 -0.00004 0.00297 0.00293 2.71148 R11 2.68441 0.00009 -0.00003 0.00233 0.00230 2.68671 R12 2.04574 0.00033 0.00029 -0.00040 -0.00012 2.04562 R13 2.65408 -0.00014 0.00027 0.00114 0.00141 2.65549 R14 2.05041 0.00004 0.00002 0.00009 0.00010 2.05052 R15 2.59154 -0.00038 0.00008 -0.00140 -0.00132 2.59021 R16 2.05142 -0.00001 0.00002 0.00014 0.00016 2.05158 R17 2.67789 0.00062 0.00011 0.00063 0.00074 2.67864 R18 2.67978 -0.00005 0.00018 -0.00022 -0.00005 2.67973 R19 2.73237 0.00043 -0.00037 -0.00083 -0.00120 2.73117 R20 2.05173 -0.00003 0.00002 0.00005 0.00006 2.05180 R21 2.58926 0.00014 0.00008 -0.00022 -0.00014 2.58911 R22 2.05030 0.00005 0.00002 0.00013 0.00014 2.05044 R23 2.65659 -0.00056 0.00039 0.00000 0.00039 2.65698 R24 2.04780 0.00016 -0.00003 0.00011 0.00008 2.04788 R25 2.62077 0.00076 -0.00074 -0.00063 -0.00137 2.61939 R26 2.71215 0.00068 0.00008 0.00141 0.00149 2.71365 R27 2.69884 -0.00024 0.00000 -0.00203 -0.00202 2.69682 R28 2.91179 0.00022 0.00116 0.00170 0.00286 2.91465 R29 2.58010 0.00039 -0.00045 0.00655 0.00610 2.58619 R30 2.53934 -0.00150 0.00088 -0.00421 -0.00331 2.53603 R31 2.92874 -0.00065 -0.00067 -0.00414 -0.00481 2.92393 R32 2.91554 0.00053 -0.00005 0.00260 0.00255 2.91809 R33 2.91591 -0.00020 0.00019 0.00028 0.00047 2.91638 R34 2.05730 -0.00017 0.00015 0.00069 0.00083 2.05813 R35 2.05586 0.00026 -0.00025 0.00101 0.00076 2.05662 R36 2.06610 0.00010 0.00002 0.00012 0.00014 2.06625 R37 2.06831 -0.00006 0.00006 0.00009 0.00015 2.06846 R38 2.06231 -0.00020 0.00009 0.00003 0.00012 2.06243 R39 2.06151 0.00015 -0.00002 -0.00068 -0.00070 2.06081 R40 2.05855 -0.00014 -0.00004 0.00050 0.00047 2.05902 R41 2.06262 0.00005 -0.00027 -0.00071 -0.00098 2.06163 R42 2.06504 0.00014 -0.00004 -0.00016 -0.00019 2.06484 R43 2.66728 0.00015 0.00009 0.00164 0.00173 2.66900 R44 2.65753 -0.00051 0.00009 -0.00034 -0.00025 2.65729 R45 2.69480 -0.00023 -0.00014 -0.00025 -0.00040 2.69441 R46 2.63995 0.00019 -0.00004 -0.00014 -0.00017 2.63977 R47 2.85010 0.00026 -0.00016 -0.00003 -0.00020 2.84990 R48 2.05220 0.00005 -0.00000 0.00008 0.00007 2.05228 R49 2.63309 0.00023 0.00003 0.00022 0.00025 2.63334 R50 2.05163 0.00001 0.00002 0.00009 0.00011 2.05174 R51 2.62779 0.00004 0.00008 -0.00056 -0.00048 2.62731 R52 2.05302 0.00002 -0.00004 -0.00003 -0.00007 2.05295 R53 2.64564 0.00010 0.00002 0.00042 0.00044 2.64609 R54 2.84788 0.00006 -0.00011 -0.00094 -0.00106 2.84682 R55 2.06642 -0.00040 0.00085 -0.00038 0.00047 2.06689 R56 2.06425 0.00010 -0.00001 0.00031 0.00030 2.06455 R57 2.06766 -0.00011 -0.00056 -0.00050 -0.00105 2.06661 R58 2.06692 -0.00003 -0.00024 0.00003 -0.00021 2.06671 R59 2.05382 0.00087 0.00014 0.00048 0.00062 2.05444 R60 2.06945 0.00001 0.00027 0.00056 0.00084 2.07028 R61 2.56152 0.00010 -0.00170 0.00198 0.00037 2.56190 R62 2.51910 0.00201 0.00106 0.00260 0.00360 2.52269 R63 2.82742 0.00004 -0.00047 -0.00254 -0.00301 2.82441 R64 2.69505 -0.00017 -0.00045 -0.00040 -0.00085 2.69419 R65 2.06223 0.00039 0.00020 -0.00017 0.00003 2.06226 R66 2.05783 0.00042 0.00035 0.00092 0.00126 2.05910 R67 2.06219 -0.00012 -0.00077 0.00044 -0.00034 2.06186 R68 2.66051 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0.00325 0.00276 0.00600 3.06686 D73 1.14439 -0.00071 -0.01716 -0.01413 -0.03113 1.11326 D74 -0.86412 -0.00080 -0.02857 -0.04705 -0.07579 -0.93991 D75 -1.95867 -0.00019 -0.02311 -0.01652 -0.03947 -1.99814 D76 2.31600 -0.00028 -0.03452 -0.04945 -0.08413 2.23188 D77 -2.28126 -0.00013 -0.00638 -0.00821 -0.01459 -2.29585 D78 1.92955 0.00003 -0.00752 -0.00705 -0.01456 1.91499 D79 -0.20405 -0.00009 -0.00590 -0.00214 -0.00803 -0.21208 D80 0.80234 -0.00032 -0.00579 -0.02360 -0.02940 0.77294 D81 -1.27004 -0.00016 -0.00693 -0.02243 -0.02937 -1.29941 D82 2.87955 -0.00027 -0.00531 -0.01753 -0.02284 2.85671 D83 3.14110 -0.00017 0.00180 -0.01173 -0.00996 3.13114 D84 -0.79945 -0.00029 0.00774 -0.00813 -0.00041 -0.79985 D85 0.04836 0.00002 0.00125 0.00126 0.00249 0.05084 D86 2.39099 -0.00010 0.00719 0.00487 0.01204 2.40303 D87 -3.13970 0.00009 -0.00168 0.01237 0.01076 -3.12894 D88 -0.04958 0.00003 0.00082 0.02760 0.02828 -0.02131 D89 -0.04854 -0.00003 -0.00120 -0.00105 -0.00222 -0.05076 D90 3.04157 -0.00009 0.00130 0.01418 0.01530 3.05687 D91 0.94530 0.00017 -0.00482 -0.00173 -0.00654 0.93875 D92 -1.20088 0.00017 -0.00517 -0.00055 -0.00572 -1.20659 D93 3.00863 0.00013 -0.00500 -0.00118 -0.00617 3.00246 D94 3.06513 -0.00009 -0.00324 0.00041 -0.00284 3.06230 D95 0.91896 -0.00009 -0.00360 0.00159 -0.00201 0.91695 D96 -1.15472 -0.00014 -0.00343 0.00096 -0.00247 -1.15718 D97 -1.16583 0.00003 -0.00530 0.00043 -0.00487 -1.17070 D98 2.97119 0.00003 -0.00565 0.00161 -0.00405 2.96714 D99 0.89751 -0.00002 -0.00548 0.00098 -0.00450 0.89300 D100 -3.13691 -0.00005 0.00187 0.01867 0.02055 -3.11636 D101 1.08574 -0.00001 0.00228 0.02090 0.02319 1.10892 D102 -1.06406 -0.00004 0.00200 0.01955 0.02156 -1.04250 D103 1.04415 0.00001 -0.00014 0.01910 0.01896 1.06312 D104 -1.01638 0.00005 0.00027 0.02133 0.02160 -0.99478 D105 3.11701 0.00002 -0.00002 0.01998 0.01996 3.13697 D106 -0.98842 0.00004 0.00106 0.01210 0.01315 -0.97527 D107 -3.04895 0.00008 0.00147 0.01433 0.01579 -3.03317 D108 1.08444 0.00005 0.00118 0.01298 0.01415 1.09859 D109 1.25690 -0.00011 0.00741 0.00003 0.00745 1.26435 D110 -0.87325 -0.00023 0.00759 0.00120 0.00881 -0.86445 D111 -2.94130 -0.00008 0.00703 0.00019 0.00723 -2.93408 D112 -2.92502 0.00002 0.00886 0.00091 0.00977 -2.91525 D113 1.22801 -0.00010 0.00905 0.00208 0.01113 1.23914 D114 -0.84004 0.00006 0.00848 0.00107 0.00955 -0.83049 D115 -0.89887 0.00000 0.00768 0.00141 0.00908 -0.88978 D116 -3.02902 -0.00012 0.00787 0.00258 0.01044 -3.01858 D117 1.18612 0.00004 0.00730 0.00157 0.00886 1.19498 D118 0.08206 0.00013 -0.00124 0.00441 0.00316 0.08523 D119 -3.01364 0.00029 -0.00454 0.01134 0.00680 -3.00684 D120 3.13185 -0.00005 0.00146 0.00646 0.00793 3.13978 D121 0.03614 0.00012 -0.00184 0.01339 0.01156 0.04771 D122 -0.08051 -0.00005 0.00084 -0.00254 -0.00170 -0.08221 D123 3.05215 0.00002 0.00203 -0.00348 -0.00146 3.05069 D124 -3.12716 -0.00009 -0.00185 -0.00492 -0.00677 -3.13393 D125 0.00550 -0.00002 -0.00067 -0.00586 -0.00653 -0.00102 D126 -1.57285 0.00049 -0.00503 -0.00959 -0.01462 -1.58747 D127 1.64641 0.00049 -0.00848 -0.03192 -0.04040 1.60601 D128 1.47729 0.00046 -0.00238 -0.00736 -0.00974 1.46756 D129 -1.58663 0.00046 -0.00582 -0.02969 -0.03552 -1.62214 D130 3.12815 -0.00001 0.00028 0.00028 0.00055 3.12870 D131 -0.02962 -0.00011 0.00086 -0.00278 -0.00192 -0.03154 D132 -0.05890 -0.00012 0.00349 -0.00644 -0.00295 -0.06184 D133 3.06652 -0.00022 0.00407 -0.00950 -0.00542 3.06111 D134 -1.05367 0.00009 -0.04677 -0.02670 -0.07348 -1.12715 D135 3.12195 0.00004 -0.04458 -0.02478 -0.06936 3.05258 D136 1.03157 0.00020 -0.04535 -0.02341 -0.06876 0.96281 D137 2.13466 0.00024 -0.05010 -0.01967 -0.06977 2.06489 D138 0.02710 0.00020 -0.04791 -0.01775 -0.06566 -0.03856 D139 -2.06328 0.00035 -0.04868 -0.01637 -0.06506 -2.12833 D140 3.13733 0.00007 -0.00097 0.00308 0.00211 3.13944 D141 -0.02226 0.00003 -0.00008 -0.00062 -0.00069 -0.02295 D142 -0.02062 -0.00003 -0.00038 0.00000 -0.00037 -0.02099 D143 3.10298 -0.00007 0.00052 -0.00370 -0.00318 3.09980 D144 -3.11559 0.00002 -0.00161 0.00312 0.00151 -3.11408 D145 0.02372 0.00007 -0.00035 0.00261 0.00226 0.02598 D146 0.00800 -0.00002 -0.00072 -0.00058 -0.00129 0.00671 D147 -3.13587 0.00002 0.00055 -0.00109 -0.00055 -3.13642 D148 0.02691 -0.00007 -0.00003 -0.00104 -0.00108 0.02583 D149 -3.10605 -0.00013 -0.00117 -0.00012 -0.00129 -3.10734 D150 -3.11693 -0.00002 0.00121 -0.00155 -0.00034 -3.11727 D151 0.03329 -0.00008 0.00008 -0.00063 -0.00055 0.03274 D152 2.39829 -0.00016 0.04800 0.03539 0.08338 2.48168 D153 0.28181 0.00002 0.04720 0.03618 0.08339 0.36519 D154 -1.80355 -0.00017 0.04866 0.03661 0.08527 -1.71828 D155 -0.75233 -0.00009 0.04919 0.03442 0.08362 -0.66872 D156 -2.86882 0.00009 0.04840 0.03522 0.08362 -2.78520 D157 1.32901 -0.00009 0.04985 0.03565 0.08550 1.41451 D158 0.11752 0.00024 0.00855 0.01091 0.01947 0.13699 D159 2.51227 -0.00045 0.02000 0.03125 0.05131 2.56358 D160 -3.05149 0.00071 0.01434 0.01531 0.02956 -3.02193 D161 -0.65674 0.00002 0.02579 0.03565 0.06140 -0.59534 D162 -0.11956 -0.00021 -0.00869 -0.01051 -0.01913 -0.13869 D163 -3.13711 0.00007 -0.00620 -0.00873 -0.01486 3.13121 D164 3.04974 -0.00069 -0.01435 -0.01462 -0.02899 3.02075 D165 0.03219 -0.00042 -0.01185 -0.01284 -0.02473 0.00746 D166 1.77139 -0.00084 -0.10117 -0.02280 -0.12393 1.64747 D167 -0.33784 0.00001 -0.09093 -0.01225 -0.10327 -0.44110 D168 -2.44059 -0.00037 -0.09396 -0.01122 -0.10519 -2.54578 D169 -1.40133 -0.00030 -0.09471 -0.01810 -0.11273 -1.51406 D170 2.77263 0.00055 -0.08447 -0.00755 -0.09207 2.68056 D171 0.66988 0.00017 -0.08750 -0.00652 -0.09399 0.57589 D172 1.40655 -0.00053 -0.01817 -0.04150 -0.05966 1.34688 D173 -1.68619 -0.00056 -0.01698 -0.03235 -0.04932 -1.73551 D174 -1.95238 -0.00087 -0.02267 -0.04510 -0.06779 -2.02017 D175 1.23807 -0.00089 -0.02148 -0.03596 -0.05745 1.18062 D176 -0.08880 0.00030 -0.00767 0.00407 -0.00362 -0.09242 D177 3.10207 0.00035 -0.00490 0.00408 -0.00083 3.10124 D178 3.00290 0.00030 -0.00878 -0.00522 -0.01400 2.98890 D179 -0.08940 0.00035 -0.00602 -0.00521 -0.01122 -0.10062 D180 -3.11034 -0.00030 0.00320 -0.00456 -0.00137 -3.11171 D181 0.07824 -0.00062 0.00612 -0.00650 -0.00039 0.07785 D182 0.08095 -0.00034 0.00447 0.00469 0.00915 0.09010 D183 -3.01365 -0.00065 0.00738 0.00274 0.01012 -3.00353 D184 2.70315 -0.00002 0.04727 -0.00852 0.03875 2.74190 D185 0.58730 0.00010 0.04617 -0.01018 0.03600 0.62330 D186 -1.49756 -0.00008 0.04619 -0.01469 0.03150 -1.46606 D187 -0.48853 -0.00006 0.04451 -0.00830 0.03621 -0.45232 D188 -2.60437 0.00006 0.04341 -0.00996 0.03345 -2.57092 D189 1.59395 -0.00012 0.04342 -0.01447 0.02896 1.62291 D190 -3.11585 -0.00011 0.00217 -0.00083 0.00135 -3.11449 D191 0.03424 -0.00010 0.00334 0.00260 0.00595 0.04019 D192 0.07410 -0.00009 0.00480 -0.00130 0.00349 0.07760 D193 -3.05899 -0.00008 0.00597 0.00213 0.00809 -3.05090 D194 -3.14119 0.00002 -0.00023 -0.00086 -0.00108 3.14092 D195 0.02783 -0.00017 0.00085 0.00064 0.00149 0.02932 D196 0.00901 0.00003 0.00096 0.00261 0.00356 0.01258 D197 -3.10515 -0.00016 0.00204 0.00410 0.00614 -3.09902 D198 3.09142 0.00025 -0.00287 -0.00193 -0.00480 3.08662 D199 -0.03670 0.00017 -0.00249 -0.00121 -0.00370 -0.04040 D200 -0.02278 0.00007 -0.00178 -0.00041 -0.00219 -0.02497 D201 3.13228 -0.00001 -0.00140 0.00031 -0.00109 3.13119 D202 -0.01687 0.00007 -0.00016 -0.00140 -0.00156 -0.01843 D203 3.07912 0.00035 -0.00290 0.00052 -0.00239 3.07673 D204 3.13804 -0.00001 0.00022 -0.00070 -0.00049 3.13755 D205 -0.04916 0.00027 -0.00253 0.00121 -0.00132 -0.05048 D206 -1.51000 0.00006 -0.04717 -0.01941 -0.06657 -1.57657 D207 2.69157 0.00037 -0.04514 -0.01586 -0.06101 2.63056 D208 0.60545 0.00005 -0.04426 -0.01790 -0.06217 0.54328 D209 1.67905 -0.00025 -0.04427 -0.02142 -0.06568 1.61337 D210 -0.40256 0.00007 -0.04224 -0.01788 -0.06012 -0.46269 D211 -2.48868 -0.00026 -0.04136 -0.01992 -0.06128 -2.54996 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.454580 0.001800 NO RMS Displacement 0.098191 0.001200 NO Predicted change in Energy=-2.815239D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:13:38 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.35D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.208057 -0.048857 -1.065849 2 13 0 2.554215 -0.012302 0.937364 3 6 0 -1.247588 2.462696 0.225888 4 6 0 -2.388991 3.230976 0.405223 5 1 0 -3.330588 2.720199 0.561103 6 6 0 -2.370653 4.634653 0.341937 7 1 0 -3.285710 5.193498 0.508592 8 6 0 -1.199921 5.275361 0.029450 9 1 0 -1.159947 6.357469 -0.048513 10 6 0 -0.020315 4.535968 -0.237123 11 6 0 1.143699 5.239991 -0.637491 12 1 0 1.092193 6.322168 -0.709060 13 6 0 2.299367 4.568978 -0.939719 14 1 0 3.191184 5.102257 -1.252132 15 6 0 2.334899 3.168970 -0.814850 16 1 0 3.264516 2.646636 -1.008147 17 6 0 1.234143 2.432302 -0.406204 18 6 0 -0.008421 3.095070 -0.125363 19 6 0 -2.167446 0.436319 1.239950 20 6 0 -2.104446 0.771828 2.744063 21 6 0 -1.976931 -0.528865 3.572319 22 1 0 -1.139454 -1.142159 3.242651 23 1 0 -2.886936 -1.124982 3.541187 24 1 0 -1.791606 -0.247712 4.612585 25 6 0 -3.383759 1.489777 3.226161 26 1 0 -3.264729 1.721602 4.289270 27 1 0 -4.261336 0.848645 3.126471 28 1 0 -3.559425 2.428691 2.700006 29 6 0 -0.879423 1.658887 3.050918 30 1 0 -1.002782 2.678370 2.686733 31 1 0 0.031567 1.245185 2.615989 32 1 0 -0.742662 1.701428 4.134159 33 6 0 -3.753126 -1.506858 1.240774 34 6 0 -5.122926 -1.182095 1.354713 35 6 0 -5.983295 -2.125379 1.921575 36 1 0 -7.036578 -1.881982 2.025448 37 6 0 -5.511270 -3.371200 2.330201 38 1 0 -6.191815 -4.093266 2.770991 39 6 0 -4.171620 -3.695979 2.149034 40 1 0 -3.805926 -4.675801 2.443017 41 6 0 -3.271516 -2.781343 1.588722 42 6 0 -5.667608 0.119909 0.823228 43 1 0 -5.265371 0.994388 1.342635 44 1 0 -6.755131 0.147944 0.923674 45 1 0 -5.424211 0.246239 -0.235435 46 6 0 -1.838686 -3.192090 1.370221 47 1 0 -1.480194 -3.814042 2.195294 48 1 0 -1.167436 -2.342299 1.274317 49 1 0 -1.741283 -3.775664 0.448170 50 6 0 1.940340 0.311464 -1.288077 51 53 0 -3.663262 1.308113 -2.604547 52 53 0 -1.003518 -1.907250 -2.250569 53 53 0 1.699341 -1.601236 2.677701 54 53 0 4.545265 1.320240 1.707635 55 7 0 -1.410483 1.051346 0.279904 56 7 0 -2.890066 -0.533128 0.657731 57 7 0 1.431789 1.027070 -0.255022 58 7 0 2.695190 -0.696735 -0.845546 59 6 0 1.653800 0.623194 -2.721462 60 1 0 2.432015 1.259480 -3.146269 61 1 0 0.702128 1.147657 -2.802385 62 1 0 1.613974 -0.304486 -3.294430 63 6 0 3.358275 -1.636538 -1.687998 64 6 0 2.985989 -2.992949 -1.638810 65 6 0 1.987175 -3.517617 -0.642025 66 6 0 3.618219 -3.885143 -2.510692 67 1 0 3.318613 -4.929194 -2.496995 68 6 0 4.624606 -3.461572 -3.374062 69 1 0 5.103601 -4.170066 -4.042975 70 6 0 5.037972 -2.133575 -3.349819 71 1 0 5.857218 -1.806023 -3.983501 72 6 0 4.425321 -1.202102 -2.503938 73 6 0 4.961578 0.207826 -2.448832 74 1 0 4.454787 0.877736 -3.152132 75 1 0 6.021631 0.215348 -2.713854 76 1 0 4.865431 0.638133 -1.448486 77 1 0 1.534384 -4.448474 -0.997246 78 1 0 1.189686 -2.806808 -0.438259 79 1 0 2.485742 -3.733079 0.309256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0539497 0.0342977 0.0332674 Leave Link 202 at Sun Oct 29 09:13:38 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5554.3511580879 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2618544244 Hartrees. Nuclear repulsion after empirical dispersion term = 5554.0893036636 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:13:38 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29417 LenP2D= 86089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.18D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 780 778 779 780 780 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:13:41 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:13:41 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.015493 -0.006731 0.002343 Ang= 1.95 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97855470812 Leave Link 401 at Sun Oct 29 09:13:50 2023, MaxMem= 1073741824 cpu: 67.9 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.25894661386 DIIS: error= 3.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.25894661386 IErMin= 1 ErrMin= 3.49D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.545 Goal= None Shift= 0.000 GapD= 0.545 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.89D-04 MaxDP=1.42D-02 OVMax= 2.01D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.89D-04 CP: 9.99D-01 E= -2029.28313998224 Delta-E= -0.024193368386 Rises=F Damp=F DIIS: error= 4.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28313998224 IErMin= 2 ErrMin= 4.82D-04 ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: -0.694D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.690D-01 0.107D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=3.14D-03 DE=-2.42D-02 OVMax= 5.45D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.13D-05 CP: 9.99D-01 1.07D+00 E= -2029.28323147400 Delta-E= -0.000091491751 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28323147400 IErMin= 3 ErrMin= 4.40D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.41D-04 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.498D-01 0.695D+00 0.355D+00 Coeff-En: 0.000D+00 0.347D+00 0.653D+00 Coeff: -0.161D-01 0.459D+00 0.557D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=4.42D-03 DE=-9.15D-05 OVMax= 7.88D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.83D-05 CP: 9.99D-01 1.08D+00 2.24D-01 E= -2029.28324386215 Delta-E= -0.000012388150 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28324386215 IErMin= 3 ErrMin= 4.40D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 1.41D-04 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.133D-01 0.156D+00 0.457D+00 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.491D+00 0.509D+00 Coeff: -0.416D-02 0.486D-01 0.480D+00 0.475D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.21D-03 DE=-1.24D-05 OVMax= 4.64D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.06D-06 CP: 9.99D-01 1.08D+00 5.99D-01 4.57D-01 E= -2029.28346992575 Delta-E= -0.000226063606 Rises=F Damp=F DIIS: error= 8.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28346992575 IErMin= 5 ErrMin= 8.24D-05 ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02-0.384D-02 0.288D+00 0.317D+00 0.401D+00 Coeff: -0.139D-02-0.384D-02 0.288D+00 0.317D+00 0.401D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=4.54D-04 DE=-2.26D-04 OVMax= 1.13D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28342562445 Delta-E= 0.000044301305 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28342562445 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 2.83D-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= 0.155 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=4.54D-04 DE= 4.43D-05 OVMax= 8.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2029.28345211295 Delta-E= -0.000026488507 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28345211295 IErMin= 2 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 2.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-01 0.937D+00 Coeff: 0.627D-01 0.937D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=4.57D-04 DE=-2.65D-05 OVMax= 1.24D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.66D-06 CP: 1.00D+00 1.01D+00 E= -2029.28344673069 Delta-E= 0.000005382264 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28345211295 IErMin= 2 ErrMin= 2.52D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.679D+00 0.325D+00 Coeff: -0.382D-02 0.679D+00 0.325D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=3.22D-04 DE= 5.38D-06 OVMax= 8.88D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.05D-07 CP: 1.00D+00 1.01D+00 3.38D-01 E= -2029.28345368161 Delta-E= -0.000006950919 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28345368161 IErMin= 4 ErrMin= 8.43D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.444D+00 0.220D+00 0.340D+00 Coeff: -0.387D-02 0.444D+00 0.220D+00 0.340D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.00D-07 MaxDP=4.81D-05 DE=-6.95D-06 OVMax= 8.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.01D+00 3.41D-01 4.70D-01 E= -2029.28345378462 Delta-E= -0.000000103011 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28345378462 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.217D+00 0.109D+00 0.205D+00 0.471D+00 Coeff: -0.203D-02 0.217D+00 0.109D+00 0.205D+00 0.471D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=7.26D-06 DE=-1.03D-07 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 1.00D+00 1.01D+00 3.40D-01 4.92D-01 7.65D-01 E= -2029.28345378790 Delta-E= -0.000000003282 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28345378790 IErMin= 6 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-03 0.740D-01 0.370D-01 0.770D-01 0.246D+00 0.567D+00 Coeff: -0.716D-03 0.740D-01 0.370D-01 0.770D-01 0.246D+00 0.567D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.86D-06 DE=-3.28D-09 OVMax= 4.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.01D+00 3.40D-01 4.92D-01 7.89D-01 CP: 8.87D-01 E= -2029.28345378791 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28345378791 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-04 0.840D-02 0.421D-02 0.131D-01 0.779D-01 0.398D+00 Coeff-Com: 0.498D+00 Coeff: -0.950D-04 0.840D-02 0.421D-02 0.131D-01 0.779D-01 0.398D+00 Coeff: 0.498D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.08D-06 DE=-1.27D-11 OVMax= 2.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.10D-09 CP: 1.00D+00 1.01D+00 3.40D-01 4.94D-01 7.99D-01 CP: 9.01D-01 5.62D-01 E= -2029.28345378806 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28345378806 IErMin= 8 ErrMin= 5.96D-08 ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-04-0.328D-02-0.166D-02-0.773D-03 0.185D-01 0.170D+00 Coeff-Com: 0.297D+00 0.520D+00 Coeff: 0.235D-04-0.328D-02-0.166D-02-0.773D-03 0.185D-01 0.170D+00 Coeff: 0.297D+00 0.520D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=3.41D-07 DE=-1.45D-10 OVMax= 5.30D-07 SCF Done: E(RB3LYP) = -2029.28345379 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0225 KE= 1.984609467073D+03 PE=-1.582401986944D+04 EE= 6.256037644916D+03 Leave Link 502 at Sun Oct 29 09:17:43 2023, MaxMem= 1073741824 cpu: 1860.6 elap: 233.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29417 LenP2D= 86089. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:17:45 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:17:46 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:19:16 2023, MaxMem= 1073741824 cpu: 722.8 elap: 90.5 (Enter /opt/g16/l716.exe) Dipole =-6.39739126D-01 7.78192442D-01 1.03057354D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000833763 -0.002270848 0.001482745 2 13 0.000093554 -0.000342277 0.000961979 3 6 -0.000062293 0.000272944 -0.000193278 4 6 -0.000590207 0.000233236 -0.000012914 5 1 0.000410171 -0.000261842 -0.000424539 6 6 0.000484258 -0.000108642 0.000027939 7 1 0.000073074 -0.000113669 -0.000002105 8 6 0.000289961 0.000264202 -0.000037970 9 1 -0.000068523 -0.000067212 0.000022212 10 6 -0.000574216 0.000017355 -0.000015346 11 6 0.000433883 0.000117557 0.000041440 12 1 0.000021426 -0.000062572 -0.000019630 13 6 -0.000906342 -0.000398643 0.000012671 14 1 0.000031481 0.000050278 0.000051925 15 6 -0.000470074 0.000923512 -0.000038013 16 1 -0.000003770 -0.000303298 -0.000249128 17 6 0.002456211 -0.000502545 0.001023724 18 6 -0.000269363 -0.000691724 -0.000094785 19 6 -0.000113072 0.000792744 0.001057304 20 6 -0.000639818 0.000258659 0.000140927 21 6 -0.000408025 -0.000271037 -0.000086119 22 1 0.000146340 0.000289392 -0.000063114 23 1 -0.000081037 0.000027127 -0.000157825 24 1 -0.000007321 0.000022861 -0.000107357 25 6 0.000885676 -0.000421158 0.000028911 26 1 -0.000249164 -0.000122698 0.000079120 27 1 -0.000321295 0.000224864 -0.000102612 28 1 -0.000185591 0.000253883 0.000289614 29 6 0.000250301 0.000086340 0.000193835 30 1 -0.000043751 -0.000219325 -0.000318176 31 1 -0.000070478 -0.000403910 -0.000117163 32 1 0.000086128 0.000008274 -0.000222728 33 6 0.002015696 0.000628428 0.000606536 34 6 -0.001305430 -0.000396851 0.000184964 35 6 0.000072269 -0.000369328 0.000139476 36 1 0.000013524 0.000054497 0.000018064 37 6 0.000487176 -0.000067441 0.000007468 38 1 0.000000292 0.000046953 -0.000028969 39 6 -0.000320144 0.000013311 0.000092187 40 1 -0.000120663 0.000028820 0.000020494 41 6 0.000039508 -0.000020237 -0.000033611 42 6 0.000466568 0.000583687 0.000073387 43 1 -0.000177532 -0.000332975 0.000469799 44 1 0.000023062 -0.000098205 -0.000139259 45 1 0.000251093 -0.000109875 0.000047266 46 6 -0.000318965 -0.000425432 0.000482009 47 1 0.000033647 0.000261028 -0.000049418 48 1 -0.000718590 0.000904972 -0.000289048 49 1 0.000392253 -0.000046890 -0.000107483 50 6 0.003484815 0.001635169 -0.001334810 51 53 -0.000113628 -0.000116520 0.000161646 52 53 0.001167928 0.000481586 0.000332951 53 53 0.000151628 0.000777193 -0.000277853 54 53 0.000017051 -0.000208917 0.000096214 55 7 0.000273885 0.000305179 -0.001405342 56 7 -0.001766689 0.000750684 -0.001513929 57 7 -0.003205103 -0.000803562 -0.001930495 58 7 -0.000698479 -0.000982104 0.001417051 59 6 -0.000519175 -0.001705833 0.001023209 60 1 0.000071100 0.000733993 -0.000422763 61 1 0.000143875 0.000370809 0.000160408 62 1 -0.000492207 0.000687478 -0.000197076 63 6 -0.000792426 0.001296793 -0.001507466 64 6 0.000043978 -0.001946355 0.001102298 65 6 -0.000324190 -0.000427460 0.000049498 66 6 -0.000422054 0.000000727 -0.000095069 67 1 0.000055281 0.000119667 0.000010507 68 6 -0.000133591 -0.000128702 -0.000103846 69 1 0.000005044 0.000025361 -0.000022364 70 6 0.000361900 0.000440229 -0.000106290 71 1 -0.000007454 -0.000027275 0.000075443 72 6 -0.000086219 -0.000578326 0.000081551 73 6 0.000314888 0.000231964 -0.000545183 74 1 -0.000170081 0.000121927 0.000384229 75 1 -0.000046404 -0.000017713 0.000017633 76 1 -0.000141229 -0.000068040 0.000536048 77 1 -0.000213332 0.001025493 -0.000107179 78 1 0.000282191 0.000154913 -0.000307785 79 1 0.000493046 -0.000084648 -0.000216647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484815 RMS 0.000651970 Leave Link 716 at Sun Oct 29 09:19:16 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294902 RMS 0.000536180 Search for a local minimum. Step number 53 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53618D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 DE= -2.33D-04 DEPred=-2.82D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.2000D+00 1.4854D+00 Trust test= 8.27D-01 RLast= 4.95D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00005 0.00082 0.00245 0.00270 0.00310 Eigenvalues --- 0.00333 0.00436 0.00702 0.00771 0.01046 Eigenvalues --- 0.01065 0.01350 0.01497 0.01521 0.01549 Eigenvalues --- 0.01559 0.01571 0.01645 0.01664 0.01743 Eigenvalues --- 0.01762 0.01802 0.01864 0.01908 0.01913 Eigenvalues --- 0.01937 0.01952 0.02013 0.02025 0.02057 Eigenvalues --- 0.02083 0.02087 0.02102 0.02105 0.02108 Eigenvalues --- 0.02127 0.02137 0.02142 0.02152 0.02153 Eigenvalues --- 0.02159 0.02207 0.02260 0.02276 0.02312 Eigenvalues --- 0.02350 0.02839 0.02988 0.03185 0.03945 Eigenvalues --- 0.04423 0.04581 0.05202 0.05230 0.05261 Eigenvalues --- 0.05321 0.05656 0.05757 0.05787 0.05862 Eigenvalues --- 0.05895 0.06134 0.06417 0.06918 0.07085 Eigenvalues --- 0.07132 0.07170 0.07303 0.07342 0.07379 Eigenvalues --- 0.07440 0.07521 0.07688 0.08059 0.08590 Eigenvalues --- 0.08837 0.08867 0.09039 0.09171 0.10278 Eigenvalues --- 0.11611 0.13199 0.13413 0.14062 0.14873 Eigenvalues --- 0.15383 0.15543 0.15738 0.15858 0.15959 Eigenvalues --- 0.15973 0.15980 0.15986 0.15989 0.15992 Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16007 0.16011 0.16012 0.16019 Eigenvalues --- 0.16024 0.16035 0.16062 0.16063 0.16079 Eigenvalues --- 0.16091 0.16118 0.16176 0.16182 0.16304 Eigenvalues --- 0.16349 0.16636 0.16783 0.18569 0.19144 Eigenvalues --- 0.20130 0.20318 0.21966 0.22060 0.22121 Eigenvalues --- 0.22181 0.22466 0.23220 0.23458 0.23496 Eigenvalues --- 0.23646 0.23959 0.24099 0.24546 0.24882 Eigenvalues --- 0.25012 0.25032 0.25240 0.25315 0.25452 Eigenvalues --- 0.25677 0.26592 0.27663 0.28333 0.28934 Eigenvalues --- 0.29125 0.29599 0.30669 0.31712 0.32157 Eigenvalues --- 0.32562 0.32824 0.32956 0.32986 0.33096 Eigenvalues --- 0.33232 0.33329 0.33387 0.33466 0.33540 Eigenvalues --- 0.33658 0.33766 0.33846 0.33878 0.33940 Eigenvalues --- 0.33960 0.33971 0.33988 0.34032 0.34035 Eigenvalues --- 0.34058 0.34063 0.34095 0.34166 0.34478 Eigenvalues --- 0.34673 0.34711 0.34799 0.34819 0.34822 Eigenvalues --- 0.34831 0.34852 0.34938 0.34951 0.34976 Eigenvalues --- 0.35004 0.35054 0.35082 0.35342 0.35389 Eigenvalues --- 0.36378 0.37293 0.37647 0.38323 0.39089 Eigenvalues --- 0.39872 0.40296 0.40431 0.40821 0.41083 Eigenvalues --- 0.41275 0.41378 0.41929 0.42045 0.42545 Eigenvalues --- 0.42680 0.42876 0.43560 0.44184 0.45169 Eigenvalues --- 0.45231 0.45262 0.45473 0.46053 0.46332 Eigenvalues --- 0.46400 0.46803 0.48159 0.49994 0.50442 Eigenvalues --- 0.52248 0.55280 0.60468 0.73448 0.94406 Eigenvalues --- 3.06436 Eigenvalue 1 is 5.27D-05 Eigenvector: D166 D169 D168 D167 D171 1 -0.31174 -0.29327 -0.29160 -0.28209 -0.27313 D170 D154 D152 D157 D137 1 -0.26362 0.15405 0.15166 0.15013 -0.14953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 RFO step: Lambda=-4.92460324D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -2.33D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3097729837D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 6.34D-03 Info= 0 Equed=N FErr= 3.19D-14 BErr= 5.11D-18 DidBck=F Rises=F RFO-DIIS coefs: 1.88525 -0.88525 Iteration 1 RMS(Cart)= 0.14889110 RMS(Int)= 0.01201166 Iteration 2 RMS(Cart)= 0.01763597 RMS(Int)= 0.00077726 Iteration 3 RMS(Cart)= 0.00080347 RMS(Int)= 0.00007523 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00007522 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007522 ITry= 1 IFail=0 DXMaxC= 7.23D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75317 -0.00000 0.00374 -0.00146 0.00228 4.75545 R2 4.74622 -0.00089 0.00224 -0.00070 0.00154 4.74777 R3 3.61408 0.00241 -0.01149 0.00664 -0.00486 3.60922 R4 3.62038 -0.00076 0.00582 -0.00589 -0.00007 3.62031 R5 4.73726 -0.00027 0.00359 -0.00284 0.00075 4.73801 R6 4.75568 -0.00017 0.00280 0.00067 0.00347 4.75915 R7 3.66525 -0.00107 -0.01396 0.01228 -0.00154 3.66371 R8 3.61876 0.00001 0.00217 -0.00295 -0.00094 3.61782 R9 2.62204 -0.00011 -0.00027 0.00008 -0.00019 2.62184 R10 2.71148 0.00046 0.00259 -0.00264 -0.00005 2.71144 R11 2.68671 -0.00030 0.00204 -0.00115 0.00089 2.68760 R12 2.04562 0.00047 -0.00010 0.00024 0.00013 2.04575 R13 2.65549 -0.00050 0.00125 -0.00064 0.00060 2.65609 R14 2.05052 0.00001 0.00009 -0.00013 -0.00004 2.05047 R15 2.59021 0.00002 -0.00117 0.00126 0.00009 2.59030 R16 2.05158 -0.00006 0.00014 -0.00012 0.00002 2.05160 R17 2.67864 0.00058 0.00066 -0.00072 -0.00006 2.67857 R18 2.67973 0.00007 -0.00004 0.00027 0.00023 2.67996 R19 2.73117 0.00075 -0.00106 0.00034 -0.00072 2.73045 R20 2.05180 -0.00006 0.00006 -0.00002 0.00003 2.05183 R21 2.58911 0.00022 -0.00013 0.00026 0.00013 2.58924 R22 2.05044 0.00001 0.00013 -0.00018 -0.00005 2.05039 R23 2.65698 -0.00058 0.00035 0.00053 0.00088 2.65786 R24 2.04788 0.00014 0.00007 -0.00027 -0.00020 2.04768 R25 2.61939 0.00081 -0.00122 -0.00093 -0.00215 2.61724 R26 2.71365 0.00030 0.00132 -0.00136 -0.00003 2.71361 R27 2.69682 0.00010 -0.00179 0.00164 -0.00015 2.69666 R28 2.91465 0.00028 0.00253 0.00001 0.00254 2.91719 R29 2.58619 -0.00133 0.00540 -0.00696 -0.00156 2.58463 R30 2.53603 -0.00041 -0.00293 0.00472 0.00179 2.53782 R31 2.92393 0.00015 -0.00426 0.00342 -0.00084 2.92309 R32 2.91809 0.00004 0.00226 -0.00253 -0.00027 2.91782 R33 2.91638 -0.00030 0.00042 0.00069 0.00111 2.91748 R34 2.05813 -0.00029 0.00074 -0.00080 -0.00006 2.05807 R35 2.05662 -0.00011 0.00068 -0.00117 -0.00050 2.05612 R36 2.06625 0.00011 0.00013 -0.00017 -0.00004 2.06620 R37 2.06846 -0.00012 0.00013 -0.00006 0.00008 2.06854 R38 2.06243 -0.00040 0.00011 -0.00021 -0.00010 2.06232 R39 2.06081 0.00035 -0.00062 0.00022 -0.00040 2.06040 R40 2.05902 -0.00031 0.00041 -0.00030 0.00011 2.05913 R41 2.06163 0.00018 -0.00087 -0.00007 -0.00094 2.06069 R42 2.06484 0.00023 -0.00017 -0.00004 -0.00022 2.06463 R43 2.66900 -0.00059 0.00153 -0.00173 -0.00020 2.66881 R44 2.65729 -0.00063 -0.00022 0.00006 -0.00016 2.65712 R45 2.69441 -0.00033 -0.00035 -0.00047 -0.00082 2.69359 R46 2.63977 0.00047 -0.00015 0.00033 0.00018 2.63995 R47 2.84990 0.00039 -0.00018 0.00026 0.00009 2.84999 R48 2.05228 0.00003 0.00006 -0.00014 -0.00008 2.05220 R49 2.63334 0.00013 0.00022 -0.00029 -0.00007 2.63327 R50 2.05174 -0.00002 0.00009 -0.00012 -0.00003 2.05171 R51 2.62731 0.00037 -0.00042 0.00092 0.00050 2.62781 R52 2.05295 0.00000 -0.00006 -0.00015 -0.00021 2.05274 R53 2.64609 -0.00024 0.00039 -0.00083 -0.00044 2.64565 R54 2.84682 0.00041 -0.00093 0.00119 0.00026 2.84708 R55 2.06689 -0.00048 0.00042 0.00170 0.00212 2.06901 R56 2.06455 0.00001 0.00027 -0.00044 -0.00018 2.06437 R57 2.06661 -0.00007 -0.00093 -0.00083 -0.00176 2.06485 R58 2.06671 -0.00012 -0.00018 -0.00078 -0.00096 2.06575 R59 2.05444 0.00117 0.00055 0.00023 0.00078 2.05521 R60 2.07028 -0.00017 0.00074 -0.00016 0.00058 2.07086 R61 2.56190 -0.00107 0.00033 -0.00620 -0.00573 2.55616 R62 2.52269 0.00144 0.00319 -0.00080 0.00227 2.52497 R63 2.82441 0.00056 -0.00266 0.00184 -0.00082 2.82359 R64 2.69419 -0.00002 -0.00075 -0.00193 -0.00268 2.69152 R65 2.06226 0.00029 0.00003 0.00105 0.00107 2.06333 R66 2.05910 0.00033 0.00112 -0.00024 0.00088 2.05998 R67 2.06186 -0.00064 -0.00030 -0.00311 -0.00341 2.05845 R68 2.65966 0.00107 -0.00075 0.00290 0.00215 2.66181 R69 2.66785 0.00011 0.00270 -0.00196 0.00074 2.66859 R70 2.84496 0.00024 0.00100 0.00024 0.00123 2.84619 R71 2.64285 -0.00004 0.00052 -0.00181 -0.00130 2.64155 R72 2.06810 -0.00098 0.00168 -0.00150 0.00018 2.06828 R73 2.05517 0.00033 -0.00298 0.00188 -0.00110 2.05407 R74 2.07003 0.00008 0.00046 -0.00025 0.00021 2.07024 R75 2.05276 -0.00010 0.00040 -0.00047 -0.00007 2.05269 R76 2.63048 -0.00008 -0.00063 0.00134 0.00072 2.63120 R77 2.05176 -0.00003 0.00014 -0.00019 -0.00005 2.05171 R78 2.62871 0.00011 -0.00021 -0.00124 -0.00144 2.62727 R79 2.05277 0.00003 0.00006 0.00005 0.00011 2.05288 R80 2.64460 -0.00028 0.00005 0.00110 0.00115 2.64575 R81 2.85249 0.00021 -0.00077 0.00114 0.00036 2.85285 R82 2.07031 0.00029 -0.00113 0.00075 -0.00038 2.06992 R83 2.06491 0.00005 0.00031 0.00011 0.00042 2.06533 R84 2.06586 -0.00054 0.00067 -0.00156 -0.00089 2.06497 A1 1.96936 -0.00105 -0.00568 0.00207 -0.00361 1.96575 A2 1.94054 0.00037 0.00176 -0.00522 -0.00348 1.93706 A3 2.07233 0.00021 -0.00887 0.00843 -0.00044 2.07189 A4 2.16225 0.00123 0.00407 -0.00303 0.00101 2.16327 A5 1.99113 0.00045 0.00927 -0.00152 0.00771 1.99884 A6 1.22475 -0.00092 0.00205 -0.00105 0.00101 1.22576 A7 1.97461 -0.00024 -0.00023 -0.00416 -0.00446 1.97015 A8 2.17622 -0.00030 0.00256 -0.00382 -0.00138 2.17484 A9 2.03188 0.00087 0.00468 0.02012 0.02475 2.05664 A10 1.94149 -0.00002 0.00862 -0.00409 0.00454 1.94603 A11 1.99981 -0.00038 -0.01939 -0.00339 -0.02268 1.97713 A12 1.22575 0.00027 0.00142 -0.00247 -0.00106 1.22469 A13 2.09213 0.00038 -0.00044 0.00059 0.00014 2.09227 A14 2.03812 -0.00209 -0.00140 -0.00028 -0.00170 2.03642 A15 2.14808 0.00169 0.00285 -0.00088 0.00195 2.15003 A16 2.06337 -0.00027 0.00049 -0.00074 -0.00025 2.06311 A17 2.13713 0.00047 0.00003 -0.00057 -0.00053 2.13660 A18 2.08193 -0.00021 -0.00053 0.00132 0.00079 2.08272 A19 2.09040 0.00004 -0.00015 0.00028 0.00013 2.09053 A20 2.08098 -0.00036 0.00020 0.00006 0.00025 2.08123 A21 2.11129 0.00032 0.00004 -0.00042 -0.00038 2.11091 A22 2.11033 -0.00001 0.00039 -0.00059 -0.00020 2.11013 A23 2.10579 0.00017 -0.00005 0.00005 0.00000 2.10580 A24 2.06665 -0.00016 -0.00031 0.00051 0.00020 2.06685 A25 2.06830 -0.00062 -0.00114 0.00245 0.00131 2.06960 A26 2.10872 0.00019 0.00060 -0.00087 -0.00027 2.10845 A27 2.10603 0.00044 0.00055 -0.00160 -0.00105 2.10498 A28 2.06520 -0.00013 0.00042 -0.00058 -0.00016 2.06504 A29 2.10774 0.00021 -0.00040 0.00082 0.00041 2.10816 A30 2.11018 -0.00007 -0.00003 -0.00027 -0.00030 2.10989 A31 2.11307 0.00018 0.00033 -0.00029 0.00005 2.11312 A32 2.08219 -0.00049 0.00049 -0.00012 0.00036 2.08254 A33 2.08769 0.00031 -0.00075 0.00040 -0.00035 2.08734 A34 2.07804 0.00001 0.00041 0.00102 0.00143 2.07947 A35 2.13566 0.00056 -0.00067 -0.00093 -0.00161 2.13406 A36 2.06877 -0.00058 0.00033 -0.00008 0.00025 2.06902 A37 2.09384 0.00005 0.00064 0.00085 0.00145 2.09529 A38 2.03149 -0.00249 0.00142 0.00034 0.00172 2.03321 A39 2.15746 0.00242 -0.00184 -0.00101 -0.00289 2.15457 A40 2.03892 -0.00083 -0.00036 0.00086 0.00050 2.03942 A41 2.20402 0.00162 0.00107 -0.00160 -0.00054 2.20349 A42 2.03996 -0.00077 -0.00067 0.00068 0.00001 2.03997 A43 2.16972 0.00015 -0.00178 -0.00143 -0.00326 2.16647 A44 2.21707 0.00008 0.00066 0.00266 0.00328 2.22035 A45 1.89455 -0.00023 0.00052 -0.00054 -0.00001 1.89454 A46 1.92040 0.00025 0.00056 0.00267 0.00323 1.92364 A47 1.95170 -0.00051 0.00349 -0.00117 0.00230 1.95400 A48 1.92982 0.00046 -0.00500 0.00284 -0.00216 1.92766 A49 1.86711 0.00035 -0.00208 0.00078 -0.00129 1.86582 A50 1.88739 -0.00079 0.00693 -0.00509 0.00183 1.88923 A51 1.90531 0.00022 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0.08720 D119 -3.00684 0.00037 0.00602 -0.00925 -0.00323 -3.01007 D120 3.13978 -0.00011 0.00702 0.00161 0.00864 -3.13477 D121 0.04771 0.00008 0.01024 -0.00681 0.00344 0.05115 D122 -0.08221 -0.00013 -0.00151 -0.00269 -0.00420 -0.08641 D123 3.05069 -0.00003 -0.00129 -0.00605 -0.00734 3.04335 D124 -3.13393 -0.00014 -0.00599 -0.00528 -0.01127 3.13799 D125 -0.00102 -0.00004 -0.00578 -0.00864 -0.01441 -0.01543 D126 -1.58747 0.00091 -0.01294 -0.00113 -0.01406 -1.60153 D127 1.60601 0.00097 -0.03576 0.02442 -0.01134 1.59467 D128 1.46756 0.00081 -0.00862 0.00136 -0.00726 1.46030 D129 -1.62214 0.00087 -0.03144 0.02691 -0.00454 -1.62669 D130 3.12870 -0.00002 0.00049 0.00071 0.00120 3.12990 D131 -0.03154 -0.00011 -0.00170 0.00346 0.00177 -0.02977 D132 -0.06184 -0.00016 -0.00261 0.00883 0.00623 -0.05561 D133 3.06111 -0.00025 -0.00480 0.01158 0.00680 3.06791 D134 -1.12715 0.00017 -0.06505 -0.08185 -0.14690 -1.27405 D135 3.05258 0.00005 -0.06140 -0.07905 -0.14046 2.91212 D136 0.96281 0.00019 -0.06087 -0.08163 -0.14250 0.82031 D137 2.06489 0.00036 -0.06176 -0.09034 -0.15210 1.91279 D138 -0.03856 0.00024 -0.05812 -0.08754 -0.14567 -0.18423 D139 -2.12833 0.00037 -0.05759 -0.09012 -0.14771 -2.27604 D140 3.13944 0.00003 0.00187 -0.00444 -0.00257 3.13687 D141 -0.02295 0.00000 -0.00061 -0.00249 -0.00310 -0.02605 D142 -0.02099 -0.00007 -0.00033 -0.00166 -0.00199 -0.02298 D143 3.09980 -0.00010 -0.00281 0.00029 -0.00251 3.09729 D144 -3.11408 0.00001 0.00133 -0.00145 -0.00011 -3.11420 D145 0.02598 0.00007 0.00200 -0.00123 0.00077 0.02675 D146 0.00671 -0.00002 -0.00115 0.00050 -0.00064 0.00607 D147 -3.13642 0.00005 -0.00048 0.00073 0.00024 -3.13617 D148 0.02583 -0.00003 -0.00095 0.00372 0.00277 0.02860 D149 -3.10734 -0.00012 -0.00114 0.00699 0.00585 -3.10149 D150 -3.11727 0.00004 -0.00030 0.00394 0.00364 -3.11363 D151 0.03274 -0.00006 -0.00049 0.00720 0.00672 0.03946 D152 2.48168 -0.00014 0.07382 0.07606 0.14987 2.63155 D153 0.36519 -0.00000 0.07382 0.07321 0.14702 0.51222 D154 -1.71828 -0.00020 0.07549 0.07649 0.15198 -1.56630 D155 -0.66872 -0.00004 0.07402 0.07265 0.14667 -0.52205 D156 -2.78520 0.00011 0.07402 0.06980 0.14382 -2.64138 D157 1.41451 -0.00009 0.07569 0.07309 0.14878 1.56329 D158 0.13699 -0.00004 0.01723 0.01326 0.03052 0.16751 D159 2.56358 -0.00039 0.04542 0.02330 0.06872 2.63230 D160 -3.02193 0.00057 0.02616 0.02663 0.05257 -2.96936 D161 -0.59534 0.00022 0.05436 0.03668 0.09077 -0.50457 D162 -0.13869 0.00008 -0.01693 -0.01400 -0.03088 -0.16957 D163 3.13121 0.00045 -0.01316 0.00110 -0.01195 3.11927 D164 3.02075 -0.00056 -0.02567 -0.02779 -0.05366 2.96709 D165 0.00746 -0.00019 -0.02189 -0.01269 -0.03473 -0.02727 D166 1.64747 -0.00089 -0.10971 -0.21499 -0.32461 1.32286 D167 -0.44110 -0.00027 -0.09142 -0.20240 -0.29399 -0.73509 D168 -2.54578 -0.00090 -0.09312 -0.21329 -0.30643 -2.85220 D169 -1.51406 -0.00018 -0.09980 -0.19956 -0.29920 -1.81325 D170 2.68056 0.00044 -0.08150 -0.18697 -0.26858 2.41198 D171 0.57589 -0.00019 -0.08320 -0.19786 -0.28102 0.29487 D172 1.34688 -0.00011 -0.05282 0.00206 -0.05072 1.29617 D173 -1.73551 -0.00015 -0.04366 -0.00484 -0.04845 -1.78395 D174 -2.02017 -0.00029 -0.06001 -0.02336 -0.08343 -2.10361 D175 1.18062 -0.00032 -0.05085 -0.03027 -0.08116 1.09946 D176 -0.09242 0.00017 -0.00320 -0.01457 -0.01781 -0.11023 D177 3.10124 0.00017 -0.00074 -0.01074 -0.01149 3.08975 D178 2.98890 0.00024 -0.01240 -0.00726 -0.01966 2.96924 D179 -0.10062 0.00024 -0.00993 -0.00342 -0.01334 -0.11396 D180 -3.11171 -0.00019 -0.00121 0.00959 0.00835 -3.10335 D181 0.07785 -0.00029 -0.00035 0.01243 0.01207 0.08991 D182 0.09010 -0.00021 0.00810 0.00278 0.01087 0.10097 D183 -3.00353 -0.00032 0.00896 0.00561 0.01458 -2.98895 D184 2.74190 -0.00030 0.03430 0.03116 0.06546 2.80736 D185 0.62330 -0.00003 0.03187 0.03269 0.06456 0.68786 D186 -1.46606 -0.00006 0.02789 0.03481 0.06270 -1.40336 D187 -0.45232 -0.00032 0.03205 0.02716 0.05921 -0.39311 D188 -2.57092 -0.00005 0.02961 0.02869 0.05831 -2.51261 D189 1.62291 -0.00008 0.02563 0.03081 0.05645 1.67936 D190 -3.11449 -0.00005 0.00120 0.00311 0.00432 -3.11017 D191 0.04019 -0.00009 0.00527 0.00108 0.00635 0.04655 D192 0.07760 0.00001 0.00309 0.00719 0.01026 0.08786 D193 -3.05090 -0.00003 0.00716 0.00515 0.01230 -3.03861 D194 3.14092 0.00003 -0.00096 0.00126 0.00031 3.14123 D195 0.02932 -0.00010 0.00132 0.00170 0.00303 0.03235 D196 0.01258 -0.00001 0.00315 -0.00078 0.00237 0.01495 D197 -3.09902 -0.00013 0.00543 -0.00034 0.00509 -3.09393 D198 3.08662 0.00015 -0.00425 -0.00229 -0.00653 3.08009 D199 -0.04040 0.00013 -0.00327 -0.00231 -0.00558 -0.04598 D200 -0.02497 0.00003 -0.00194 -0.00187 -0.00381 -0.02878 D201 3.13119 0.00000 -0.00096 -0.00190 -0.00286 3.12833 D202 -0.01843 -0.00000 -0.00138 0.00003 -0.00136 -0.01979 D203 3.07673 0.00013 -0.00211 -0.00249 -0.00460 3.07213 D204 3.13755 -0.00002 -0.00044 0.00001 -0.00044 3.13711 D205 -0.05048 0.00011 -0.00117 -0.00251 -0.00368 -0.05416 D206 -1.57657 -0.00020 -0.05893 -0.09559 -0.15451 -1.73108 D207 2.63056 0.00004 -0.05401 -0.09400 -0.14802 2.48254 D208 0.54328 -0.00002 -0.05503 -0.08950 -0.14454 0.39874 D209 1.61337 -0.00033 -0.05815 -0.09280 -0.15093 1.46244 D210 -0.46269 -0.00009 -0.05322 -0.09121 -0.14444 -0.60713 D211 -2.54996 -0.00014 -0.05425 -0.08672 -0.14096 -2.69092 Item Value Threshold Converged? Maximum Force 0.003295 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.723318 0.001800 NO RMS Displacement 0.151495 0.001200 NO Predicted change in Energy=-4.887971D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:19:16 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.73D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.211892 -0.042517 -1.045168 2 13 0 2.596018 0.000357 0.917527 3 6 0 -1.264678 2.484345 0.244967 4 6 0 -2.417713 3.238041 0.410457 5 1 0 -3.355930 2.715053 0.545300 6 6 0 -2.413600 4.642643 0.359219 7 1 0 -3.337554 5.190233 0.513544 8 6 0 -1.244511 5.298938 0.073905 9 1 0 -1.215509 6.382053 0.005542 10 6 0 -0.051872 4.574983 -0.176373 11 6 0 1.112057 5.293554 -0.550723 12 1 0 1.050939 6.375722 -0.614736 13 6 0 2.278724 4.636513 -0.841487 14 1 0 3.169150 5.180999 -1.138045 15 6 0 2.326503 3.235341 -0.729165 16 1 0 3.261279 2.722085 -0.921304 17 6 0 1.229211 2.487102 -0.336392 18 6 0 -0.026034 3.133854 -0.075402 19 6 0 -2.139784 0.439098 1.258806 20 6 0 -2.057129 0.782504 2.761565 21 6 0 -1.910542 -0.510368 3.598042 22 1 0 -1.079710 -1.126886 3.257846 23 1 0 -2.820118 -1.107436 3.591585 24 1 0 -1.703572 -0.219519 4.631514 25 6 0 -3.330731 1.498403 3.261060 26 1 0 -3.188370 1.749956 4.316832 27 1 0 -4.204191 0.847521 3.194513 28 1 0 -3.527405 2.426011 2.722863 29 6 0 -0.833930 1.681488 3.042873 30 1 0 -0.982089 2.702601 2.692587 31 1 0 0.069117 1.284921 2.577718 32 1 0 -0.667379 1.715391 4.122126 33 6 0 -3.670146 -1.542358 1.297823 34 6 0 -5.042230 -1.249496 1.459459 35 6 0 -5.857960 -2.210310 2.061984 36 1 0 -6.912701 -1.992982 2.202106 37 6 0 -5.340108 -3.440880 2.461074 38 1 0 -5.985614 -4.175914 2.932065 39 6 0 -4.000502 -3.734984 2.231595 40 1 0 -3.600585 -4.703285 2.518692 41 6 0 -3.144867 -2.803123 1.631949 42 6 0 -5.633221 0.039689 0.946385 43 1 0 -5.345857 0.909782 1.545640 44 1 0 -6.724304 -0.013955 0.952656 45 1 0 -5.311661 0.244245 -0.077669 46 6 0 -1.712747 -3.178877 1.353175 47 1 0 -1.350413 -3.907135 2.083469 48 1 0 -1.042094 -2.322839 1.368623 49 1 0 -1.617857 -3.629094 0.358593 50 6 0 1.845826 0.352286 -1.257733 51 53 0 -3.727111 1.292531 -2.546640 52 53 0 -0.984434 -1.856249 -2.276399 53 53 0 1.808030 -1.481900 2.779858 54 53 0 4.735615 1.209750 1.467077 55 7 0 -1.414486 1.070646 0.286299 56 7 0 -2.848558 -0.549212 0.689236 57 7 0 1.434248 1.081923 -0.195692 58 7 0 2.560980 -0.704729 -0.862026 59 6 0 1.522002 0.726011 -2.667714 60 1 0 2.144877 1.561490 -2.993565 61 1 0 0.483637 1.052883 -2.724773 62 1 0 1.684694 -0.120204 -3.334038 63 6 0 3.113338 -1.680435 -1.740375 64 6 0 2.727519 -3.027125 -1.593290 65 6 0 1.860279 -3.499386 -0.456050 66 6 0 3.228931 -3.963363 -2.502152 67 1 0 2.912559 -4.998689 -2.413169 68 6 0 4.131232 -3.594960 -3.496547 69 1 0 4.509349 -4.337349 -4.192729 70 6 0 4.574703 -2.279222 -3.567808 71 1 0 5.321623 -1.994626 -4.303500 72 6 0 4.088114 -1.303133 -2.689922 73 6 0 4.670045 0.088495 -2.751633 74 1 0 4.199809 0.702656 -3.527191 75 1 0 5.734000 0.035189 -2.995862 76 1 0 4.576412 0.611481 -1.796754 77 1 0 1.402565 -4.465200 -0.691848 78 1 0 1.067587 -2.795604 -0.215577 79 1 0 2.468023 -3.632510 0.445668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0538123 0.0343824 0.0334650 Leave Link 202 at Sun Oct 29 09:19:17 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5575.0843170367 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2634016021 Hartrees. Nuclear repulsion after empirical dispersion term = 5574.8209154346 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:19:17 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29617 LenP2D= 86620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.19D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 771 774 775 776 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:19:20 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:19:20 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999872 0.002214 -0.015678 0.002205 Ang= 1.83 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97777116205 Leave Link 401 at Sun Oct 29 09:19:29 2023, MaxMem= 1073741824 cpu: 68.3 elap: 8.6 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.22151023001 DIIS: error= 4.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.22151023001 IErMin= 1 ErrMin= 4.67D-03 ErrMax= 4.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 GapD= 0.546 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.21D-04 MaxDP=2.48D-02 OVMax= 3.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.21D-04 CP: 9.99D-01 E= -2029.28294379657 Delta-E= -0.061433566556 Rises=F Damp=F DIIS: error= 6.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28294379657 IErMin= 2 ErrMin= 6.17D-04 ErrMax= 6.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 3.29D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: -0.753D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=3.13D-03 DE=-6.14D-02 OVMax= 5.61D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.01D-05 CP: 9.99D-01 1.08D+00 E= -2029.28353859529 Delta-E= -0.000594798727 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28353859529 IErMin= 3 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 3.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.415D-01 0.550D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.414D-01 0.548D+00 0.493D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=2.30D-03 DE=-5.95D-04 OVMax= 3.98D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.17D-05 CP: 9.99D-01 1.09D+00 6.64D-01 E= -2029.28366738750 Delta-E= -0.000128792200 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28366738750 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.104D-01 0.121D+00 0.331D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.217D+00 0.783D+00 Coeff: -0.104D-01 0.121D+00 0.331D+00 0.559D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.17D-03 DE=-1.29D-04 OVMax= 1.94D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.18D-06 CP: 9.99D-01 1.09D+00 7.40D-01 6.81D-01 E= -2029.28370112218 Delta-E= -0.000033734680 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28370112218 IErMin= 5 ErrMin= 5.57D-05 ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-06 BMatP= 4.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03-0.640D-02 0.145D+00 0.366D+00 0.496D+00 Coeff: -0.451D-03-0.640D-02 0.145D+00 0.366D+00 0.496D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=3.74D-04 DE=-3.37D-05 OVMax= 7.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28346839402 Delta-E= 0.000232728157 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28346839402 IErMin= 1 ErrMin= 3.91D-04 ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.99D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=3.74D-04 DE= 2.33D-04 OVMax= 8.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2029.28349346098 Delta-E= -0.000025066959 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28349346098 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D+00 0.849D+00 Coeff: 0.151D+00 0.849D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=7.95D-04 DE=-2.51D-05 OVMax= 1.52D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.22D-06 CP: 1.00D+00 1.01D+00 E= -2029.28348108839 Delta-E= 0.000012372587 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28349346098 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 4.13D-06 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: -0.199D-02 0.668D+00 0.334D+00 Coeff-En: 0.000D+00 0.733D+00 0.267D+00 Coeff: -0.960D-03 0.702D+00 0.299D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=4.47D-04 DE= 1.24D-05 OVMax= 9.61D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.20D-07 CP: 1.00D+00 1.01D+00 4.10D-01 E= -2029.28349728619 Delta-E= -0.000016197797 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28349728619 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.437D+00 0.174D+00 0.393D+00 Coeff: -0.382D-02 0.437D+00 0.174D+00 0.393D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=7.54D-05 DE=-1.62D-05 OVMax= 1.14D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.01D+00 3.36D-01 4.89D-01 E= -2029.28349762924 Delta-E= -0.000000343053 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28349762924 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.222D+00 0.865D-01 0.221D+00 0.472D+00 Coeff: -0.208D-02 0.222D+00 0.865D-01 0.221D+00 0.472D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=7.47D-06 DE=-3.43D-07 OVMax= 1.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.67D-08 CP: 1.00D+00 1.01D+00 3.36D-01 5.10D-01 7.98D-01 E= -2029.28349763194 Delta-E= -0.000000002698 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28349763194 IErMin= 6 ErrMin= 4.93D-07 ErrMax= 4.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-03 0.921D-01 0.354D-01 0.961D-01 0.304D+00 0.474D+00 Coeff: -0.887D-03 0.921D-01 0.354D-01 0.961D-01 0.304D+00 0.474D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=3.30D-06 DE=-2.70D-09 OVMax= 5.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 1.01D+00 3.36D-01 5.04D-01 8.17D-01 CP: 7.82D-01 E= -2029.28349763245 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28349763245 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.166D-01 0.622D-02 0.188D-01 0.986D-01 0.284D+00 Coeff-Com: 0.576D+00 Coeff: -0.172D-03 0.166D-01 0.622D-02 0.188D-01 0.986D-01 0.284D+00 Coeff: 0.576D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.25D-06 DE=-5.11D-10 OVMax= 1.88D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.06D-09 CP: 1.00D+00 1.01D+00 3.36D-01 5.05D-01 8.28D-01 CP: 8.05D-01 7.64D-01 E= -2029.28349763245 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28349763245 IErMin= 8 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-12 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-05-0.173D-02-0.740D-03-0.886D-03 0.213D-01 0.116D+00 Coeff-Com: 0.353D+00 0.512D+00 Coeff: 0.919D-05-0.173D-02-0.740D-03-0.886D-03 0.213D-01 0.116D+00 Coeff: 0.353D+00 0.512D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=2.78D-07 DE= 9.09D-13 OVMax= 7.03D-07 SCF Done: E(RB3LYP) = -2029.28349763 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0225 KE= 1.984629072833D+03 PE=-1.586541414344D+04 EE= 6.276680657545D+03 Leave Link 502 at Sun Oct 29 09:23:26 2023, MaxMem= 1073741824 cpu: 1894.3 elap: 237.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29617 LenP2D= 86620. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:23:28 2023, MaxMem= 1073741824 cpu: 16.1 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:23:28 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:25:00 2023, MaxMem= 1073741824 cpu: 734.0 elap: 91.9 (Enter /opt/g16/l716.exe) Dipole =-7.61324874D-01 8.29034090D-01 1.67539335D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001152261 -0.003211347 0.002120832 2 13 0.000131211 -0.000539148 0.000823774 3 6 0.000035463 0.000749140 0.000083549 4 6 -0.000742420 0.000087545 -0.000118517 5 1 0.000502465 -0.000256827 -0.000649305 6 6 0.000463008 -0.000044349 0.000078431 7 1 0.000090636 -0.000139511 -0.000003766 8 6 0.000416651 0.000245445 -0.000058588 9 1 -0.000082142 -0.000055146 0.000023526 10 6 -0.000832187 0.000071439 -0.000033209 11 6 0.000545531 0.000176816 0.000072086 12 1 0.000020157 -0.000045192 -0.000039887 13 6 -0.000948593 -0.000434879 -0.000001632 14 1 0.000024509 0.000075813 0.000073650 15 6 -0.000682572 0.001479171 -0.000763999 16 1 0.000000135 -0.000281043 -0.000467741 17 6 0.003071700 -0.000266843 0.001085006 18 6 -0.000497958 -0.000807843 0.000139148 19 6 -0.000300387 0.000681186 0.000887690 20 6 -0.000693572 0.000270541 0.000204459 21 6 -0.000543279 -0.000342010 -0.000139755 22 1 0.000110131 0.000367625 -0.000156076 23 1 0.000043467 -0.000097245 -0.000102759 24 1 0.000017961 -0.000014540 -0.000097218 25 6 0.001056614 -0.000579006 0.000158131 26 1 -0.000309654 -0.000137397 0.000081630 27 1 -0.000464015 0.000352839 -0.000129059 28 1 -0.000175364 0.000354110 0.000486852 29 6 0.000327375 0.000058744 0.000267438 30 1 -0.000103483 -0.000232693 -0.000410067 31 1 -0.000157306 -0.000405538 -0.000220252 32 1 0.000084687 0.000018826 -0.000238579 33 6 0.002669202 0.000958083 0.000913934 34 6 -0.002299776 -0.000294998 0.000263176 35 6 0.000192824 -0.000738443 0.000076837 36 1 0.000086743 0.000076790 0.000048479 37 6 0.000892979 0.000257772 0.000027765 38 1 0.000015089 0.000031535 0.000017585 39 6 -0.000758345 0.000157880 0.000079404 40 1 -0.000126595 0.000012332 0.000103265 41 6 -0.000036689 -0.000613840 -0.000254144 42 6 0.001026392 0.000739193 -0.000009421 43 1 -0.000220913 -0.000636079 0.000651051 44 1 0.000157504 -0.000108704 -0.000089149 45 1 0.000384271 -0.000175270 0.000146248 46 6 -0.000122742 -0.000643116 0.001222239 47 1 0.000040592 0.000384497 -0.000156852 48 1 -0.000801939 0.001191664 -0.000692473 49 1 0.000577678 -0.000146457 -0.000342417 50 6 0.002948468 0.001646951 -0.000555437 51 53 -0.000096509 -0.000267455 0.000212015 52 53 0.001562089 -0.000187311 0.000321691 53 53 0.000307154 0.001106087 -0.000550723 54 53 0.000040816 -0.000298213 0.000088239 55 7 0.000244792 0.000639506 -0.002157284 56 7 -0.002297713 0.001199800 -0.002271114 57 7 -0.003363586 -0.000458226 -0.002375970 58 7 -0.000971499 -0.001062722 0.002497074 59 6 -0.001487304 -0.000905687 0.001305304 60 1 -0.000536847 0.000192393 -0.000980169 61 1 0.000159187 0.000269498 0.000533486 62 1 0.001043671 0.000235808 0.000012709 63 6 -0.001599931 0.001389500 -0.002239763 64 6 -0.000060320 -0.002914720 0.001344364 65 6 -0.000911501 -0.000429843 0.000476537 66 6 -0.000319672 0.000120259 -0.000347589 67 1 0.000008713 0.000143308 -0.000032304 68 6 -0.000339158 0.000085426 0.000091188 69 1 -0.000019184 0.000034473 -0.000026995 70 6 0.000376670 0.000182412 0.000112552 71 1 -0.000020200 -0.000031858 0.000129906 72 6 0.000131068 -0.000893626 -0.000390713 73 6 0.000390106 0.000499436 -0.000462999 74 1 0.000655700 0.000285169 0.000157709 75 1 -0.000198917 -0.000156745 -0.000186811 76 1 -0.000321737 -0.000017269 0.000705654 77 1 -0.000220179 0.001235456 0.000012592 78 1 0.000895170 0.000836799 -0.000221066 79 1 0.000763350 -0.000030129 -0.000163404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003363586 RMS 0.000825489 Leave Link 716 at Sun Oct 29 09:25:00 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004297147 RMS 0.000762004 Search for a local minimum. Step number 54 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76200D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 DE= -4.38D-05 DEPred=-4.89D-04 R= 8.97D-02 Trust test= 8.97D-02 RLast= 1.03D+00 DXMaxT set to 6.00D-01 ITU= -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00076 0.00113 0.00244 0.00267 0.00310 Eigenvalues --- 0.00332 0.00419 0.00693 0.00827 0.00950 Eigenvalues --- 0.01058 0.01280 0.01404 0.01499 0.01548 Eigenvalues --- 0.01562 0.01571 0.01643 0.01656 0.01668 Eigenvalues --- 0.01748 0.01772 0.01826 0.01869 0.01918 Eigenvalues --- 0.01942 0.01959 0.01996 0.02021 0.02044 Eigenvalues --- 0.02079 0.02087 0.02104 0.02106 0.02110 Eigenvalues --- 0.02127 0.02135 0.02142 0.02150 0.02153 Eigenvalues --- 0.02160 0.02194 0.02225 0.02275 0.02287 Eigenvalues --- 0.02345 0.02610 0.02964 0.03117 0.03880 Eigenvalues --- 0.04436 0.04565 0.04898 0.05208 0.05251 Eigenvalues --- 0.05289 0.05646 0.05744 0.05773 0.05851 Eigenvalues --- 0.05910 0.06096 0.06312 0.06960 0.07075 Eigenvalues --- 0.07124 0.07180 0.07292 0.07349 0.07364 Eigenvalues --- 0.07410 0.07478 0.07551 0.07893 0.08584 Eigenvalues --- 0.08809 0.08859 0.08882 0.09063 0.10261 Eigenvalues --- 0.11522 0.13154 0.13317 0.14039 0.14882 Eigenvalues --- 0.15105 0.15548 0.15652 0.15853 0.15907 Eigenvalues --- 0.15962 0.15978 0.15982 0.15989 0.15990 Eigenvalues --- 0.15992 0.15994 0.15996 0.15996 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16005 0.16010 0.16011 0.16015 Eigenvalues --- 0.16024 0.16032 0.16039 0.16064 0.16072 Eigenvalues --- 0.16084 0.16115 0.16124 0.16205 0.16247 Eigenvalues --- 0.16362 0.16570 0.16785 0.17663 0.18788 Eigenvalues --- 0.19901 0.20227 0.21324 0.22057 0.22102 Eigenvalues --- 0.22130 0.22203 0.23147 0.23448 0.23490 Eigenvalues --- 0.23657 0.23832 0.24051 0.24565 0.24830 Eigenvalues --- 0.24890 0.25006 0.25178 0.25281 0.25506 Eigenvalues --- 0.25735 0.26680 0.27581 0.28347 0.28859 Eigenvalues --- 0.29242 0.29824 0.30692 0.31691 0.32151 Eigenvalues --- 0.32537 0.32610 0.32935 0.32994 0.33096 Eigenvalues --- 0.33220 0.33340 0.33399 0.33440 0.33544 Eigenvalues --- 0.33651 0.33770 0.33820 0.33858 0.33938 Eigenvalues --- 0.33959 0.33978 0.33989 0.34020 0.34037 Eigenvalues --- 0.34059 0.34064 0.34107 0.34159 0.34171 Eigenvalues --- 0.34618 0.34709 0.34790 0.34819 0.34822 Eigenvalues --- 0.34829 0.34848 0.34937 0.34950 0.34976 Eigenvalues --- 0.35001 0.35054 0.35081 0.35327 0.35389 Eigenvalues --- 0.36350 0.36855 0.37581 0.37785 0.38449 Eigenvalues --- 0.39757 0.39921 0.40418 0.40470 0.40910 Eigenvalues --- 0.41286 0.41498 0.41901 0.42083 0.42475 Eigenvalues --- 0.42658 0.42844 0.42877 0.43827 0.45123 Eigenvalues --- 0.45245 0.45255 0.45397 0.45979 0.46280 Eigenvalues --- 0.46374 0.46562 0.48057 0.49895 0.50034 Eigenvalues --- 0.50864 0.55317 0.59335 0.67612 0.89811 Eigenvalues --- 2.92422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 RFO step: Lambda=-1.85348423D-03. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -4.38D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1527937190D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 7.32D-03 Info= 0 Equed=N FErr= 5.20D-15 BErr= 4.91D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.46246 -0.41879 0.95633 Iteration 1 RMS(Cart)= 0.12686505 RMS(Int)= 0.01010655 Iteration 2 RMS(Cart)= 0.01433661 RMS(Int)= 0.00054368 Iteration 3 RMS(Cart)= 0.00055154 RMS(Int)= 0.00011568 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00011568 ITry= 1 IFail=0 DXMaxC= 7.07D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75545 -0.00004 -0.00527 0.00186 -0.00342 4.75204 R2 4.74777 -0.00068 -0.00325 -0.00256 -0.00582 4.74195 R3 3.60922 0.00415 0.01503 0.00679 0.02181 3.63104 R4 3.62031 -0.00104 -0.00624 -0.00298 -0.00924 3.61107 R5 4.73801 -0.00019 -0.00428 0.00012 -0.00416 4.73385 R6 4.75915 -0.00021 -0.00489 0.00056 -0.00433 4.75482 R7 3.66371 -0.00118 0.01592 -0.00949 0.00618 3.66988 R8 3.61782 0.00072 -0.00184 -0.00178 -0.00332 3.61449 R9 2.62184 -0.00010 0.00040 -0.00020 0.00019 2.62204 R10 2.71144 0.00194 -0.00278 0.00037 -0.00241 2.70902 R11 2.68760 0.00118 -0.00268 0.00149 -0.00119 2.68641 R12 2.04575 0.00051 0.00004 0.00076 0.00080 2.04655 R13 2.65609 -0.00063 -0.00167 0.00027 -0.00141 2.65468 R14 2.05047 0.00001 -0.00007 0.00001 -0.00007 2.05041 R15 2.59030 -0.00032 0.00122 -0.00005 0.00118 2.59148 R16 2.05160 -0.00005 -0.00016 -0.00006 -0.00022 2.05137 R17 2.67857 0.00052 -0.00068 0.00129 0.00061 2.67919 R18 2.67996 0.00003 -0.00008 0.00006 -0.00001 2.67994 R19 2.73045 0.00126 0.00153 0.00021 0.00174 2.73219 R20 2.05183 -0.00005 -0.00008 -0.00008 -0.00016 2.05167 R21 2.58924 0.00003 0.00007 0.00080 0.00087 2.59011 R22 2.05039 0.00002 -0.00011 0.00001 -0.00010 2.05029 R23 2.65786 -0.00079 -0.00085 -0.00033 -0.00118 2.65668 R24 2.04768 0.00013 0.00003 0.00027 0.00031 2.04798 R25 2.61724 0.00125 0.00247 0.00111 0.00357 2.62081 R26 2.71361 0.00043 -0.00141 -0.00106 -0.00247 2.71114 R27 2.69666 -0.00013 0.00202 -0.00110 0.00092 2.69758 R28 2.91719 0.00007 -0.00410 0.00179 -0.00231 2.91488 R29 2.58463 -0.00097 -0.00499 0.00062 -0.00435 2.58028 R30 2.53782 -0.00054 0.00221 -0.00141 0.00081 2.53863 R31 2.92309 0.00033 0.00505 -0.00171 0.00333 2.92643 R32 2.91782 0.00001 -0.00229 0.00153 -0.00077 2.91705 R33 2.91748 -0.00022 -0.00104 -0.00084 -0.00188 2.91560 R34 2.05807 -0.00031 -0.00076 -0.00019 -0.00095 2.05713 R35 2.05612 0.00007 -0.00046 -0.00013 -0.00059 2.05553 R36 2.06620 0.00009 -0.00011 0.00027 0.00016 2.06636 R37 2.06854 -0.00014 -0.00018 -0.00022 -0.00040 2.06814 R38 2.06232 -0.00060 -0.00006 -0.00041 -0.00047 2.06185 R39 2.06040 0.00053 0.00089 0.00015 0.00104 2.06144 R40 2.05913 -0.00036 -0.00051 -0.00067 -0.00118 2.05795 R41 2.06069 0.00023 0.00145 -0.00013 0.00131 2.06200 R42 2.06463 0.00024 0.00030 0.00044 0.00074 2.06537 R43 2.66881 -0.00035 -0.00155 -0.00128 -0.00282 2.66598 R44 2.65712 -0.00020 0.00032 0.00020 0.00052 2.65764 R45 2.69359 0.00019 0.00082 -0.00019 0.00063 2.69421 R46 2.63995 0.00075 0.00007 0.00081 0.00088 2.64083 R47 2.84999 0.00057 0.00014 0.00050 0.00064 2.85063 R48 2.05220 0.00010 -0.00003 0.00010 0.00007 2.05227 R49 2.63327 -0.00027 -0.00020 -0.00005 -0.00025 2.63302 R50 2.05171 -0.00002 -0.00009 -0.00002 -0.00011 2.05160 R51 2.62781 0.00055 0.00019 0.00055 0.00074 2.62855 R52 2.05274 -0.00000 0.00018 -0.00003 0.00015 2.05289 R53 2.64565 -0.00051 -0.00019 -0.00045 -0.00064 2.64501 R54 2.84708 0.00012 0.00087 0.00035 0.00122 2.84830 R55 2.06901 -0.00087 -0.00159 -0.00028 -0.00187 2.06714 R56 2.06437 0.00014 -0.00019 0.00016 -0.00003 2.06434 R57 2.06485 -0.00010 0.00195 -0.00053 0.00142 2.06627 R58 2.06575 -0.00016 0.00072 -0.00021 0.00050 2.06626 R59 2.05521 0.00153 -0.00101 0.00224 0.00123 2.05644 R60 2.07086 -0.00041 -0.00111 -0.00031 -0.00142 2.06944 R61 2.55616 0.00021 0.00272 -0.00325 -0.00076 2.55540 R62 2.52497 0.00114 -0.00466 0.00259 -0.00190 2.52307 R63 2.82359 0.00077 0.00331 -0.00115 0.00217 2.82576 R64 2.69152 -0.00036 0.00225 -0.00184 0.00042 2.69193 R65 2.06333 0.00033 -0.00061 0.00086 0.00026 2.06359 R66 2.05998 0.00036 -0.00168 0.00088 -0.00081 2.05917 R67 2.05845 -0.00048 0.00216 -0.00047 0.00168 2.06013 R68 2.66181 0.00071 -0.00035 0.00101 0.00066 2.66246 R69 2.66859 -0.00082 -0.00332 0.00141 -0.00191 2.66668 R70 2.84619 -0.00024 -0.00174 0.00147 -0.00027 2.84592 R71 2.64155 -0.00016 0.00014 0.00046 0.00060 2.64215 R72 2.06828 -0.00116 -0.00191 -0.00098 -0.00289 2.06539 R73 2.05407 0.00123 0.00381 -0.00025 0.00355 2.05762 R74 2.07024 -0.00012 -0.00061 0.00065 0.00003 2.07027 R75 2.05269 -0.00014 -0.00039 0.00004 -0.00036 2.05233 R76 2.63120 0.00036 0.00029 -0.00078 -0.00048 2.63071 R77 2.05171 -0.00003 -0.00012 -0.00001 -0.00013 2.05158 R78 2.62727 0.00008 0.00100 0.00047 0.00148 2.62875 R79 2.05288 0.00007 -0.00012 0.00007 -0.00005 2.05283 R80 2.64575 -0.00006 -0.00068 -0.00098 -0.00165 2.64410 R81 2.85285 0.00036 0.00064 -0.00004 0.00060 2.85345 R82 2.06992 0.00047 0.00142 0.00026 0.00169 2.07161 R83 2.06533 0.00020 -0.00056 0.00029 -0.00027 2.06506 R84 2.06497 -0.00070 -0.00025 -0.00099 -0.00124 2.06373 A1 1.96575 -0.00109 0.00808 -0.00523 0.00281 1.96855 A2 1.93706 0.00042 -0.00003 0.00051 0.00049 1.93756 A3 2.07189 -0.00024 0.00982 -0.00236 0.00745 2.07933 A4 2.16327 0.00186 -0.00494 0.00618 0.00128 2.16454 A5 1.99884 0.00025 -0.01415 0.00412 -0.00997 1.98887 A6 1.22576 -0.00092 -0.00276 -0.00106 -0.00381 1.22195 A7 1.97015 -0.00037 0.00264 -0.00006 0.00254 1.97269 A8 2.17484 -0.00056 -0.00203 -0.00526 -0.00715 2.16769 A9 2.05664 0.00140 -0.01836 0.00457 -0.01371 2.04292 A10 1.94603 0.00000 -0.01175 0.00521 -0.00665 1.93938 A11 1.97713 -0.00054 0.03314 -0.00565 0.02731 2.00444 A12 1.22469 0.00039 -0.00096 0.00107 0.00003 1.22472 A13 2.09227 -0.00015 0.00040 0.00016 0.00057 2.09284 A14 2.03642 -0.00406 0.00242 -0.00176 0.00070 2.03712 A15 2.15003 0.00430 -0.00413 0.00218 -0.00192 2.14811 A16 2.06311 -0.00048 -0.00040 -0.00020 -0.00059 2.06253 A17 2.13660 0.00097 0.00025 0.00083 0.00107 2.13767 A18 2.08272 -0.00047 0.00015 -0.00057 -0.00041 2.08230 A19 2.09053 -0.00003 0.00009 -0.00023 -0.00015 2.09038 A20 2.08123 -0.00029 -0.00035 -0.00071 -0.00105 2.08018 A21 2.11091 0.00033 0.00016 0.00098 0.00114 2.11205 A22 2.11013 -0.00003 -0.00031 0.00051 0.00020 2.11033 A23 2.10580 0.00025 0.00005 0.00036 0.00041 2.10621 A24 2.06685 -0.00021 0.00023 -0.00080 -0.00058 2.06627 A25 2.06960 -0.00122 0.00053 -0.00072 -0.00019 2.06941 A26 2.10845 0.00035 -0.00050 -0.00004 -0.00055 2.10790 A27 2.10498 0.00087 -0.00003 0.00079 0.00076 2.10574 A28 2.06504 -0.00017 -0.00037 -0.00027 -0.00065 2.06439 A29 2.10816 0.00029 0.00021 0.00035 0.00056 2.10872 A30 2.10989 -0.00011 0.00019 -0.00006 0.00013 2.11002 A31 2.11312 0.00024 -0.00039 0.00049 0.00011 2.11323 A32 2.08254 -0.00065 -0.00073 -0.00127 -0.00199 2.08055 A33 2.08734 0.00041 0.00100 0.00080 0.00181 2.08915 A34 2.07947 -0.00003 -0.00121 0.00179 0.00059 2.08006 A35 2.13406 0.00066 0.00158 0.00056 0.00214 2.13620 A36 2.06902 -0.00063 -0.00049 -0.00236 -0.00284 2.06617 A37 2.09529 0.00036 -0.00147 0.00065 -0.00079 2.09450 A38 2.03321 -0.00212 -0.00246 -0.00208 -0.00450 2.02871 A39 2.15457 0.00175 0.00355 0.00147 0.00506 2.15963 A40 2.03942 -0.00109 0.00012 -0.00028 -0.00017 2.03925 A41 2.20349 0.00262 -0.00087 0.00144 0.00059 2.20407 A42 2.03997 -0.00151 0.00072 -0.00109 -0.00038 2.03959 A43 2.16647 0.00031 0.00367 0.00187 0.00553 2.17200 A44 2.22035 -0.00050 -0.00248 -0.00157 -0.00406 2.21629 A45 1.89454 0.00019 -0.00056 -0.00022 -0.00077 1.89377 A46 1.92364 0.00028 -0.00234 0.00200 -0.00033 1.92330 A47 1.95400 -0.00085 -0.00501 -0.00303 -0.00804 1.94596 A48 1.92766 0.00071 0.00656 0.00289 0.00947 1.93712 A49 1.86582 0.00056 0.00294 0.00057 0.00351 1.86932 A50 1.88923 -0.00099 -0.00847 -0.00231 -0.01078 1.87845 A51 1.90138 0.00026 0.00606 -0.00022 0.00584 1.90722 A52 1.95684 -0.00021 -0.00406 0.00022 -0.00383 1.95300 A53 1.95651 0.00024 -0.00013 0.00150 0.00138 1.95789 A54 1.88256 0.00001 -0.00112 -0.00001 -0.00113 1.88143 A55 1.90206 0.00007 0.00274 0.00015 0.00289 1.90496 A56 1.87699 -0.00002 0.00239 -0.00131 0.00107 1.87806 A57 1.88580 -0.00010 0.00037 -0.00071 -0.00034 1.88547 A58 1.88735 -0.00038 0.00142 -0.00111 0.00031 1.88766 A59 1.94327 0.00011 0.00299 -0.00071 0.00229 1.94556 A60 1.96445 -0.00037 -0.00253 -0.00117 -0.00371 1.96074 A61 1.87545 0.00018 0.00052 0.00106 0.00158 1.87703 A62 1.87973 0.00036 -0.00048 0.00131 0.00083 1.88056 A63 1.91021 0.00013 -0.00186 0.00077 -0.00109 1.90912 A64 1.95991 0.00047 0.00405 0.00192 0.00597 1.96588 A65 1.94619 -0.00023 -0.00126 -0.00114 -0.00240 1.94378 A66 1.89530 -0.00018 -0.00193 -0.00100 -0.00293 1.89237 A67 1.89259 0.00010 -0.00029 0.00241 0.00211 1.89470 A68 1.88515 -0.00018 -0.00026 -0.00108 -0.00133 1.88382 A69 1.88222 0.00000 -0.00045 -0.00126 -0.00172 1.88050 A70 2.11962 0.00001 -0.00158 0.00090 -0.00068 2.11894 A71 2.05373 0.00377 -0.00187 0.00650 0.00463 2.05836 A72 2.10700 -0.00380 0.00281 -0.00751 -0.00470 2.10230 A73 2.06467 -0.00041 0.00174 -0.00136 0.00037 2.06504 A74 2.11652 0.00217 -0.00136 0.00327 0.00191 2.11843 A75 2.10114 -0.00177 -0.00035 -0.00191 -0.00227 2.09887 A76 2.07731 -0.00025 -0.00061 -0.00047 -0.00108 2.07623 A77 2.11051 0.00036 -0.00019 0.00096 0.00077 2.11128 A78 2.09522 -0.00011 0.00084 -0.00050 0.00033 2.09555 A79 2.09573 0.00009 0.00032 -0.00010 0.00023 2.09595 A80 2.09153 -0.00026 -0.00082 -0.00017 -0.00098 2.09055 A81 2.09573 0.00017 0.00055 0.00027 0.00081 2.09654 A82 2.09391 0.00026 0.00028 0.00073 0.00101 2.09492 A83 2.11609 -0.00025 0.00030 -0.00080 -0.00050 2.11558 A84 2.07319 -0.00002 -0.00057 0.00007 -0.00050 2.07268 A85 2.06040 0.00052 0.00089 0.00049 0.00138 2.06178 A86 2.13502 -0.00125 0.00293 -0.00232 0.00061 2.13563 A87 2.08770 0.00073 -0.00381 0.00186 -0.00195 2.08575 A88 1.97172 0.00005 -0.00248 0.00066 -0.00181 1.96991 A89 1.92565 -0.00023 0.00221 -0.00136 0.00085 1.92650 A90 1.94286 0.00011 -0.00212 0.00038 -0.00173 1.94113 A91 1.87342 0.00017 0.00586 -0.00032 0.00554 1.87896 A92 1.86183 -0.00000 -0.00286 0.00109 -0.00175 1.86008 A93 1.88441 -0.00009 -0.00048 -0.00045 -0.00093 1.88348 A94 1.93650 -0.00013 0.00049 -0.00044 0.00005 1.93656 A95 1.96842 0.00002 -0.00043 0.00068 0.00025 1.96867 A96 1.93126 -0.00042 -0.00431 -0.00020 -0.00452 1.92674 A97 1.88650 -0.00019 -0.00122 -0.00138 -0.00261 1.88390 A98 1.87961 0.00024 -0.00036 0.00041 0.00005 1.87966 A99 1.85758 0.00052 0.00608 0.00095 0.00704 1.86462 A100 1.93590 -0.00015 0.00484 -0.00193 0.00278 1.93868 A101 2.14128 0.00102 0.01641 -0.00185 0.01480 2.15609 A102 2.20598 -0.00088 -0.02152 0.00371 -0.01757 2.18841 A103 2.21813 0.00164 -0.01611 0.00782 -0.00836 2.20977 A104 1.57596 -0.00059 -0.00135 -0.00189 -0.00325 1.57271 A105 2.13590 -0.00127 0.00595 -0.00688 -0.00084 2.13507 A106 1.58473 0.00133 0.00502 0.00252 0.00754 1.59227 A107 2.43777 -0.00290 -0.01599 -0.00513 -0.02109 2.41667 A108 2.25995 0.00156 0.01019 0.00283 0.01305 2.27300 A109 2.33512 0.00109 -0.02821 0.01692 -0.01055 2.32456 A110 1.53837 0.00039 -0.00298 0.00193 -0.00036 1.53801 A111 2.09146 -0.00127 -0.02107 0.00640 -0.01308 2.07838 A112 1.56452 -0.00060 0.00593 -0.00262 0.00369 1.56821 A113 2.52948 -0.00156 -0.00021 -0.00701 -0.00735 2.52213 A114 2.17349 0.00212 -0.00295 0.00924 0.00621 2.17971 A115 1.92770 -0.00174 0.01492 -0.01096 0.00410 1.93179 A116 1.90798 0.00082 0.01187 0.00226 0.01432 1.92231 A117 1.92897 0.00058 -0.02375 0.00516 -0.01862 1.91034 A118 1.87374 0.00028 0.01530 -0.00074 0.01491 1.88865 A119 1.90358 0.00068 -0.01750 0.00563 -0.01194 1.89164 A120 1.92111 -0.00065 -0.00079 -0.00157 -0.00234 1.91878 A121 2.07640 0.00038 0.00616 -0.00278 0.00339 2.07978 A122 2.09363 -0.00044 -0.00870 0.00344 -0.00524 2.08839 A123 2.11149 0.00009 0.00308 -0.00050 0.00253 2.11402 A124 2.13690 -0.00204 -0.01058 0.00087 -0.00970 2.12720 A125 2.06485 0.00003 -0.00023 0.00055 0.00027 2.06513 A126 2.07998 0.00203 0.01107 -0.00120 0.00988 2.08986 A127 1.93352 -0.00043 0.00268 -0.00329 -0.00061 1.93291 A128 1.96486 -0.00024 -0.00095 0.00022 -0.00074 1.96412 A129 1.91789 0.00123 0.00232 0.00551 0.00784 1.92573 A130 1.89024 -0.00001 -0.00339 0.00024 -0.00316 1.88708 A131 1.87769 -0.00005 0.00423 -0.00152 0.00272 1.88040 A132 1.87669 -0.00052 -0.00495 -0.00125 -0.00620 1.87049 A133 2.07218 0.00005 -0.00034 0.00016 -0.00018 2.07201 A134 2.11716 -0.00022 -0.00145 0.00021 -0.00126 2.11590 A135 2.09374 0.00018 0.00184 -0.00033 0.00152 2.09526 A136 2.09753 0.00002 0.00076 -0.00023 0.00052 2.09805 A137 2.08715 0.00003 0.00108 0.00015 0.00121 2.08835 A138 2.09804 -0.00004 -0.00174 0.00025 -0.00149 2.09655 A139 2.09666 -0.00010 -0.00162 -0.00019 -0.00181 2.09485 A140 2.11389 0.00006 -0.00010 0.00043 0.00032 2.11421 A141 2.07254 0.00005 0.00175 -0.00024 0.00151 2.07405 A142 2.06605 0.00009 -0.00085 0.00049 -0.00041 2.06564 A143 2.14106 -0.00042 -0.00467 0.00075 -0.00391 2.13716 A144 2.07494 0.00035 0.00563 -0.00092 0.00472 2.07967 A145 1.96094 -0.00031 0.00928 -0.00512 0.00418 1.96511 A146 1.91710 -0.00014 0.00234 -0.00035 0.00202 1.91912 A147 1.95242 0.00047 -0.00392 0.00299 -0.00094 1.95149 A148 1.86194 0.00041 0.00096 0.00076 0.00176 1.86370 A149 1.88976 -0.00028 -0.01029 0.00164 -0.00866 1.88110 A150 1.87762 -0.00014 0.00138 0.00019 0.00157 1.87918 D1 -0.35926 0.00075 0.01715 -0.00239 0.01478 -0.34447 D2 1.95282 -0.00053 0.01336 -0.00875 0.00458 1.95739 D3 2.06714 0.00190 0.02505 -0.00275 0.02238 2.08951 D4 -1.90398 0.00062 0.02127 -0.00911 0.01218 -1.89180 D5 -2.35127 0.00134 0.00710 0.00058 0.00773 -2.34354 D6 -0.03919 0.00006 0.00332 -0.00578 -0.00248 -0.04167 D7 -1.77020 -0.00017 0.00022 0.00527 0.00548 -1.76473 D8 1.41353 -0.00012 0.01755 -0.00087 0.01673 1.43027 D9 2.12079 0.00166 -0.00743 0.01179 0.00428 2.12508 D10 -0.97866 0.00171 0.00990 0.00565 0.01554 -0.96312 D11 0.03992 -0.00007 -0.00348 0.00592 0.00245 0.04237 D12 -3.05953 -0.00002 0.01385 -0.00022 0.01370 -3.04583 D13 1.94498 -0.00129 0.10218 -0.03769 0.06460 2.00958 D14 -2.04871 -0.00196 0.04710 -0.01161 0.03550 -2.01321 D15 -0.51980 0.00024 0.11848 -0.03804 0.08058 -0.43923 D16 1.76969 -0.00043 0.06341 -0.01196 0.05147 1.82117 D17 -2.40530 0.00073 0.07945 -0.03081 0.04883 -2.35646 D18 -0.11580 0.00006 0.02437 -0.00473 0.01973 -0.09607 D19 2.20277 -0.00073 -0.02475 -0.00155 -0.02635 2.17642 D20 -1.15074 -0.00061 -0.00441 -0.00245 -0.00696 -1.15770 D21 -1.72593 -0.00038 -0.00245 -0.00310 -0.00557 -1.73150 D22 1.20374 -0.00025 0.01790 -0.00400 0.01382 1.21756 D23 0.11718 -0.00010 -0.02445 0.00453 -0.01993 0.09725 D24 3.04685 0.00002 -0.00410 0.00363 -0.00054 3.04631 D25 3.02809 0.00071 -0.00084 0.00810 0.00727 3.03537 D26 -0.07143 0.00044 -0.00083 0.00611 0.00528 -0.06614 D27 -0.01526 -0.00046 0.01265 0.00168 0.01430 -0.00096 D28 -3.11477 -0.00073 0.01265 -0.00031 0.01231 -3.10247 D29 0.02609 -0.00007 0.00004 -0.00545 -0.00540 0.02068 D30 -3.08782 -0.00075 0.00128 -0.00848 -0.00720 -3.09502 D31 3.06276 0.00068 -0.01387 0.00117 -0.01272 3.05003 D32 -0.05115 -0.00001 -0.01263 -0.00186 -0.01452 -0.06567 D33 1.26002 -0.00056 0.02694 -0.02739 -0.00043 1.25959 D34 -0.81947 0.00010 0.04030 -0.02476 0.01552 -0.80396 D35 -1.77977 -0.00148 0.04056 -0.03391 0.00667 -1.77310 D36 2.42392 -0.00082 0.05392 -0.03128 0.02262 2.44655 D37 -3.12099 -0.00005 -0.00171 -0.00094 -0.00266 -3.12364 D38 0.05475 -0.00041 0.00157 -0.00222 -0.00065 0.05410 D39 0.06314 -0.00033 -0.00170 -0.00296 -0.00466 0.05847 D40 -3.04431 -0.00068 0.00159 -0.00424 -0.00266 -3.04698 D41 3.11744 0.00035 -0.00279 0.00048 -0.00231 3.11513 D42 0.00731 -0.00002 -0.00155 -0.00216 -0.00371 0.00360 D43 0.01040 -0.00001 0.00053 -0.00079 -0.00026 0.01014 D44 -3.09973 -0.00037 0.00178 -0.00343 -0.00165 -3.10138 D45 3.07236 0.00068 0.00049 0.00418 0.00466 3.07703 D46 -0.05082 0.00042 0.00084 0.00259 0.00343 -0.04739 D47 -0.03854 0.00032 0.00171 0.00159 0.00329 -0.03525 D48 3.12147 0.00007 0.00206 -0.00001 0.00205 3.12352 D49 0.01870 -0.00024 -0.00008 -0.00281 -0.00288 0.01582 D50 -3.10783 -0.00063 -0.00269 -0.00415 -0.00683 -3.11466 D51 -3.14127 0.00001 -0.00043 -0.00123 -0.00166 3.14025 D52 0.01539 -0.00037 -0.00304 -0.00257 -0.00561 0.00977 D53 0.03335 -0.00039 -0.00006 0.00122 0.00116 0.03450 D54 -3.13327 0.00029 -0.00121 0.00401 0.00279 -3.13048 D55 -3.08946 -0.00063 0.00029 -0.00039 -0.00010 -3.08955 D56 0.02711 0.00005 -0.00085 0.00240 0.00154 0.02865 D57 3.13075 0.00028 0.00531 -0.00036 0.00495 3.13570 D58 -0.03129 0.00022 -0.00022 0.00115 0.00093 -0.03036 D59 0.00460 -0.00012 0.00263 -0.00173 0.00091 0.00551 D60 3.12575 -0.00018 -0.00289 -0.00022 -0.00311 3.12264 D61 -3.09921 0.00013 0.01092 0.00059 0.01152 -3.08769 D62 0.00343 0.00027 0.00784 0.00039 0.00822 0.01165 D63 0.02225 0.00007 0.00545 0.00208 0.00754 0.02978 D64 3.12488 0.00021 0.00237 0.00187 0.00424 3.12912 D65 0.04049 -0.00055 -0.01192 -0.00045 -0.01237 0.02812 D66 -3.08575 -0.00033 0.00303 -0.00375 -0.00071 -3.08646 D67 -3.13984 -0.00041 -0.01500 -0.00056 -0.01557 3.12778 D68 0.01711 -0.00018 -0.00005 -0.00387 -0.00391 0.01320 D69 3.05992 0.00112 0.00690 0.00214 0.00905 3.06898 D70 -0.05398 0.00042 0.00815 -0.00090 0.00725 -0.04673 D71 -0.09814 0.00084 -0.00928 0.00566 -0.00362 -0.10176 D72 3.07114 0.00015 -0.00804 0.00261 -0.00542 3.06572 D73 1.05390 0.00041 0.06168 -0.02469 0.03656 1.09046 D74 -1.03818 0.00019 0.12531 -0.05791 0.06784 -0.97034 D75 -2.07176 0.00066 0.07732 -0.02811 0.04877 -2.02300 D76 2.11934 0.00044 0.14095 -0.06134 0.08005 2.19939 D77 -2.31522 0.00025 0.02436 -0.00831 0.01604 -2.29918 D78 1.89362 -0.00010 0.02541 -0.00841 0.01701 1.91063 D79 -0.22849 -0.00035 0.01650 -0.00807 0.00844 -0.22005 D80 0.75400 0.00006 0.03829 -0.00657 0.03171 0.78571 D81 -1.32033 -0.00028 0.03934 -0.00667 0.03267 -1.28766 D82 2.84074 -0.00054 0.03042 -0.00633 0.02410 2.86484 D83 3.13634 -0.00029 0.00673 0.00954 0.01626 -3.13059 D84 -0.77605 0.00056 -0.01241 0.01387 0.00150 -0.77455 D85 0.05551 -0.00011 -0.00489 0.00815 0.00325 0.05876 D86 2.42632 0.00074 -0.02403 0.01247 -0.01152 2.41480 D87 -3.13377 0.00018 -0.00769 -0.00988 -0.01762 3.13179 D88 -0.02751 -0.00003 -0.02371 -0.00503 -0.02867 -0.05618 D89 -0.05535 0.00003 0.00459 -0.00828 -0.00375 -0.05910 D90 3.05091 -0.00018 -0.01143 -0.00342 -0.01479 3.03612 D91 0.93064 0.00044 0.01062 0.00079 0.01140 0.94204 D92 -1.21530 0.00033 0.01015 -0.00070 0.00944 -1.20586 D93 2.99394 0.00030 0.01048 -0.00070 0.00977 3.00371 D94 3.05807 -0.00007 0.00498 -0.00137 0.00361 3.06168 D95 0.91214 -0.00019 0.00451 -0.00286 0.00165 0.91379 D96 -1.16181 -0.00022 0.00484 -0.00287 0.00198 -1.15983 D97 -1.17926 0.00002 0.00926 -0.00251 0.00676 -1.17250 D98 2.95799 -0.00010 0.00879 -0.00400 0.00480 2.96279 D99 0.88404 -0.00012 0.00912 -0.00400 0.00513 0.88917 D100 -3.09968 -0.00005 -0.02862 -0.00390 -0.03252 -3.13220 D101 1.12696 -0.00010 -0.03187 -0.00410 -0.03597 1.09099 D102 -1.02540 -0.00008 -0.02981 -0.00371 -0.03352 -1.05892 D103 1.07529 -0.00025 -0.02468 -0.00493 -0.02961 1.04568 D104 -0.98126 -0.00031 -0.02793 -0.00513 -0.03306 -1.01431 D105 -3.13361 -0.00029 -0.02587 -0.00474 -0.03061 3.11896 D106 -0.96253 0.00048 -0.01942 -0.00241 -0.02183 -0.98436 D107 -3.01908 0.00043 -0.02267 -0.00261 -0.02528 -3.04435 D108 1.11175 0.00044 -0.02061 -0.00222 -0.02283 1.08892 D109 1.28516 -0.00013 -0.01831 -0.00432 -0.02263 1.26253 D110 -0.84304 -0.00043 -0.01993 -0.00801 -0.02793 -0.87097 D111 -2.91455 -0.00018 -0.01741 -0.00514 -0.02255 -2.93710 D112 -2.89063 0.00003 -0.02258 -0.00157 -0.02416 -2.91479 D113 1.26436 -0.00027 -0.02420 -0.00526 -0.02946 1.23490 D114 -0.80715 -0.00003 -0.02168 -0.00239 -0.02408 -0.83123 D115 -0.86779 0.00029 -0.02051 -0.00227 -0.02277 -0.89056 D116 -2.99599 -0.00001 -0.02213 -0.00595 -0.02807 -3.02406 D117 1.21569 0.00024 -0.01961 -0.00309 -0.02269 1.19300 D118 0.08720 0.00025 -0.00409 0.00017 -0.00391 0.08329 D119 -3.01007 0.00057 -0.00477 0.00053 -0.00422 -3.01429 D120 -3.13477 -0.00012 -0.01223 -0.00176 -0.01403 3.13439 D121 0.05115 0.00020 -0.01291 -0.00139 -0.01434 0.03682 D122 -0.08641 -0.00020 0.00389 0.00074 0.00463 -0.08178 D123 3.04335 -0.00004 0.00534 0.00305 0.00839 3.05175 D124 3.13799 -0.00017 0.01253 0.00207 0.01456 -3.13063 D125 -0.01543 -0.00001 0.01399 0.00438 0.01833 0.00290 D126 -1.60153 0.00135 0.02154 0.00980 0.03134 -1.57019 D127 1.59467 0.00148 0.04473 0.00196 0.04669 1.64136 D128 1.46030 0.00116 0.01321 0.00829 0.02151 1.48181 D129 -1.62669 0.00130 0.03641 0.00045 0.03686 -1.58982 D130 3.12990 -0.00001 -0.00117 -0.00039 -0.00157 3.12833 D131 -0.02977 -0.00016 0.00088 -0.00063 0.00024 -0.02953 D132 -0.05561 -0.00022 -0.00053 -0.00062 -0.00115 -0.05677 D133 3.06791 -0.00037 0.00153 -0.00086 0.00065 3.06856 D134 -1.27405 0.00012 0.14923 -0.00531 0.14392 -1.13013 D135 2.91212 0.00004 0.14184 -0.00438 0.13745 3.04958 D136 0.82031 0.00023 0.14236 -0.00317 0.13918 0.95949 D137 1.91279 0.00041 0.14849 -0.00495 0.14354 2.05633 D138 -0.18423 0.00032 0.14109 -0.00403 0.13707 -0.04716 D139 -2.27604 0.00052 0.14161 -0.00281 0.13880 -2.13724 D140 3.13687 0.00008 -0.00064 -0.00004 -0.00067 3.13620 D141 -0.02605 -0.00002 0.00232 0.00014 0.00246 -0.02359 D142 -0.02298 -0.00007 0.00143 -0.00028 0.00114 -0.02183 D143 3.09729 -0.00017 0.00439 -0.00011 0.00428 3.10156 D144 -3.11420 0.00008 -0.00138 0.00016 -0.00122 -3.11541 D145 0.02675 0.00011 -0.00257 0.00088 -0.00168 0.02507 D146 0.00607 -0.00002 0.00158 0.00033 0.00191 0.00798 D147 -3.13617 0.00001 0.00039 0.00105 0.00145 -3.13473 D148 0.02860 -0.00001 -0.00046 -0.00136 -0.00182 0.02678 D149 -3.10149 -0.00015 -0.00191 -0.00357 -0.00550 -3.10699 D150 -3.11363 0.00002 -0.00163 -0.00065 -0.00228 -3.11591 D151 0.03946 -0.00012 -0.00308 -0.00286 -0.00595 0.03351 D152 2.63155 -0.00027 -0.16031 0.01080 -0.14951 2.48204 D153 0.51222 0.00006 -0.15878 0.01242 -0.14636 0.36586 D154 -1.56630 -0.00033 -0.16324 0.01090 -0.15235 -1.71864 D155 -0.52205 -0.00012 -0.15880 0.01313 -0.14567 -0.66772 D156 -2.64138 0.00021 -0.15727 0.01475 -0.14252 -2.78390 D157 1.56329 -0.00017 -0.16174 0.01323 -0.14851 1.41478 D158 0.16751 -0.00011 -0.03502 0.00656 -0.02852 0.13899 D159 2.63230 0.00084 -0.08601 0.03497 -0.05100 2.58130 D160 -2.96936 0.00040 -0.05653 0.02079 -0.03544 -3.00480 D161 -0.50457 0.00135 -0.10751 0.04920 -0.05791 -0.56248 D162 -0.16957 0.00020 0.03489 -0.00630 0.02851 -0.14105 D163 3.11927 0.00066 0.02064 -0.00326 0.01713 3.13639 D164 2.96709 -0.00033 0.05657 -0.02119 0.03569 3.00278 D165 -0.02727 0.00013 0.04232 -0.01815 0.02431 -0.00296 D166 1.32286 -0.00003 0.29301 0.00759 0.30050 1.62336 D167 -0.73509 0.00016 0.25679 0.01364 0.27064 -0.46445 D168 -2.85220 0.00006 0.26531 0.01083 0.27625 -2.57595 D169 -1.81325 0.00055 0.26864 0.02412 0.29251 -1.52074 D170 2.41198 0.00075 0.23242 0.03017 0.26265 2.67464 D171 0.29487 0.00064 0.24094 0.02735 0.26826 0.56313 D172 1.29617 0.00072 0.08432 -0.00582 0.07842 1.37459 D173 -1.78395 0.00032 0.07320 -0.00870 0.06442 -1.71953 D174 -2.10361 0.00048 0.10968 -0.00860 0.10116 -2.00244 D175 1.09946 0.00008 0.09856 -0.01148 0.08716 1.18662 D176 -0.11023 0.00066 0.01303 0.01416 0.02723 -0.08300 D177 3.08975 0.00026 0.00697 0.00997 0.01698 3.10674 D178 2.96924 0.00105 0.02396 0.01721 0.04116 3.01040 D179 -0.11396 0.00065 0.01790 0.01302 0.03091 -0.08305 D180 -3.10335 -0.00004 -0.00318 -0.00766 -0.01081 -3.11416 D181 0.08991 -0.00032 -0.00611 -0.01512 -0.02119 0.06872 D182 0.10097 -0.00046 -0.01459 -0.01052 -0.02511 0.07586 D183 -2.98895 -0.00074 -0.01752 -0.01798 -0.03549 -3.02444 D184 2.80736 -0.00060 -0.07225 0.00012 -0.07211 2.73524 D185 0.68786 -0.00012 -0.06913 0.00203 -0.06709 0.62077 D186 -1.40336 -0.00015 -0.06383 -0.00031 -0.06414 -1.46750 D187 -0.39311 -0.00027 -0.06645 0.00441 -0.06205 -0.45516 D188 -2.51261 0.00022 -0.06334 0.00632 -0.05703 -2.56964 D189 1.67936 0.00018 -0.05804 0.00397 -0.05407 1.62529 D190 -3.11017 -0.00012 -0.00362 -0.00229 -0.00591 -3.11608 D191 0.04655 -0.00037 -0.00911 -0.00545 -0.01456 0.03199 D192 0.08786 -0.00037 -0.00886 -0.00642 -0.01527 0.07259 D193 -3.03861 -0.00061 -0.01435 -0.00958 -0.02391 -3.06252 D194 3.14123 0.00014 0.00086 0.00168 0.00255 -3.13941 D195 0.03235 -0.00014 -0.00305 -0.00437 -0.00743 0.02492 D196 0.01495 -0.00011 -0.00468 -0.00152 -0.00620 0.00875 D197 -3.09393 -0.00038 -0.00860 -0.00757 -0.01618 -3.11011 D198 3.08009 0.00031 0.00810 0.00751 0.01562 3.09571 D199 -0.04598 0.00033 0.00654 0.00698 0.01352 -0.03246 D200 -0.02878 0.00003 0.00414 0.00147 0.00562 -0.02317 D201 3.12833 0.00005 0.00258 0.00094 0.00351 3.13184 D202 -0.01979 -0.00005 0.00222 0.00033 0.00257 -0.01722 D203 3.07213 0.00020 0.00476 0.00756 0.01235 3.08447 D204 3.13711 -0.00003 0.00070 -0.00019 0.00052 3.13763 D205 -0.05416 0.00022 0.00324 0.00703 0.01030 -0.04386 D206 -1.73108 0.00038 0.14672 -0.00042 0.14628 -1.58481 D207 2.48254 0.00016 0.13791 0.00210 0.14003 2.62257 D208 0.39874 0.00013 0.13715 0.00018 0.13733 0.53608 D209 1.46244 0.00011 0.14395 -0.00796 0.13596 1.59840 D210 -0.60713 -0.00011 0.13514 -0.00544 0.12972 -0.47741 D211 -2.69092 -0.00014 0.13437 -0.00736 0.12702 -2.56391 Item Value Threshold Converged? Maximum Force 0.004297 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.706835 0.001800 NO RMS Displacement 0.129948 0.001200 NO Predicted change in Energy=-6.986093D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:25:01 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.29D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.251647 -0.033011 -1.047730 2 13 0 2.589453 -0.027270 0.911076 3 6 0 -1.234473 2.470967 0.243159 4 6 0 -2.373184 3.239926 0.436179 5 1 0 -3.312969 2.728683 0.604398 6 6 0 -2.355305 4.643230 0.373923 7 1 0 -3.268912 5.201927 0.548470 8 6 0 -1.186615 5.283400 0.049965 9 1 0 -1.147020 6.365263 -0.030056 10 6 0 -0.008618 4.543645 -0.224157 11 6 0 1.153881 5.246163 -0.631905 12 1 0 1.102047 6.328183 -0.704557 13 6 0 2.308655 4.574704 -0.938933 14 1 0 3.198809 5.107535 -1.256535 15 6 0 2.343305 3.175169 -0.810354 16 1 0 3.270945 2.649544 -1.004537 17 6 0 1.243322 2.439718 -0.394936 18 6 0 0.002707 3.102253 -0.111719 19 6 0 -2.126817 0.438724 1.260591 20 6 0 -2.036329 0.775965 2.763040 21 6 0 -1.878760 -0.521480 3.593682 22 1 0 -1.039968 -1.124245 3.249999 23 1 0 -2.781740 -1.127864 3.583349 24 1 0 -1.676580 -0.233106 4.628885 25 6 0 -3.314963 1.482162 3.262236 26 1 0 -3.188712 1.703832 4.326501 27 1 0 -4.191162 0.839791 3.161724 28 1 0 -3.496389 2.425498 2.745327 29 6 0 -0.813363 1.669779 3.056120 30 1 0 -0.943788 2.689540 2.696894 31 1 0 0.094924 1.258813 2.612538 32 1 0 -0.666608 1.710387 4.138408 33 6 0 -3.690105 -1.527711 1.288852 34 6 0 -5.065981 -1.248547 1.427866 35 6 0 -5.885429 -2.223552 2.003002 36 1 0 -6.944003 -2.014723 2.126456 37 6 0 -5.366201 -3.454930 2.397320 38 1 0 -6.014832 -4.200227 2.847288 39 6 0 -4.018993 -3.734102 2.192662 40 1 0 -3.615143 -4.701899 2.476235 41 6 0 -3.160551 -2.787255 1.621992 42 6 0 -5.660777 0.041659 0.920797 43 1 0 -5.279652 0.921370 1.447513 44 1 0 -6.747002 0.031093 1.036307 45 1 0 -5.436657 0.191194 -0.138911 46 6 0 -1.717440 -3.146322 1.376390 47 1 0 -1.322988 -3.759799 2.191013 48 1 0 -1.076975 -2.272455 1.274462 49 1 0 -1.619635 -3.721077 0.449385 50 6 0 1.914443 0.321026 -1.291406 51 53 0 -3.749415 1.346002 -2.523730 52 53 0 -1.098746 -1.883278 -2.290339 53 53 0 1.746716 -1.587990 2.680031 54 53 0 4.610867 1.283527 1.636803 55 7 0 -1.401559 1.059841 0.284578 56 7 0 -2.863209 -0.530862 0.692862 57 7 0 1.444379 1.034605 -0.243335 58 7 0 2.667821 -0.700598 -0.877482 59 6 0 1.612637 0.652127 -2.718041 60 1 0 2.390587 1.293050 -3.138145 61 1 0 0.661996 1.180152 -2.787640 62 1 0 1.571171 -0.266810 -3.303116 63 6 0 3.303826 -1.643799 -1.734861 64 6 0 2.897137 -2.992121 -1.693945 65 6 0 1.882940 -3.487065 -0.696722 66 6 0 3.503452 -3.894832 -2.572785 67 1 0 3.177863 -4.930885 -2.563408 68 6 0 4.511498 -3.488756 -3.442798 69 1 0 4.969492 -4.203336 -4.119739 70 6 0 4.948295 -2.168209 -3.421608 71 1 0 5.763550 -1.854893 -4.067566 72 6 0 4.365316 -1.227000 -2.566031 73 6 0 4.923266 0.175538 -2.525697 74 1 0 4.422617 0.848424 -3.231626 75 1 0 5.981658 0.163876 -2.797452 76 1 0 4.841580 0.616254 -1.529839 77 1 0 1.399350 -4.398853 -1.056365 78 1 0 1.107378 -2.751276 -0.490075 79 1 0 2.369205 -3.720924 0.256726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0538916 0.0342068 0.0331582 Leave Link 202 at Sun Oct 29 09:25:01 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5559.9104291793 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2619327681 Hartrees. Nuclear repulsion after empirical dispersion term = 5559.6484964113 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:25:01 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29482 LenP2D= 86238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.17D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 770 771 775 776 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:25:04 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:25:04 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999969 -0.004699 0.006129 -0.001305 Ang= -0.90 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97864674229 Leave Link 401 at Sun Oct 29 09:25:13 2023, MaxMem= 1073741824 cpu: 68.0 elap: 8.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.22716553246 DIIS: error= 4.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.22716553246 IErMin= 1 ErrMin= 4.31D-03 ErrMax= 4.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.544 Goal= None Shift= 0.000 GapD= 0.544 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.04D-04 MaxDP=2.45D-02 OVMax= 3.08D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.04D-04 CP: 9.99D-01 E= -2029.28314580129 Delta-E= -0.055980268825 Rises=F Damp=F DIIS: error= 6.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28314580129 IErMin= 2 ErrMin= 6.22D-04 ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03 Coeff-Com: -0.760D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=4.91D-03 DE=-5.60D-02 OVMax= 6.07D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.18D-05 CP: 9.99D-01 1.08D+00 E= -2029.28357800585 Delta-E= -0.000432204562 Rises=F Damp=F DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28357800585 IErMin= 3 ErrMin= 5.60D-04 ErrMax= 5.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 Coeff-Com: -0.499D-01 0.656D+00 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.496D-01 0.653D+00 0.397D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=4.43D-03 DE=-4.32D-04 OVMax= 5.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.35D-05 CP: 9.99D-01 1.09D+00 5.97D-01 E= -2029.28384090877 Delta-E= -0.000262902924 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28384090877 IErMin= 4 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-05 BMatP= 2.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.121D-01 0.139D+00 0.268D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.150D+00 0.850D+00 Coeff: -0.120D-01 0.138D+00 0.267D+00 0.606D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=9.92D-04 DE=-2.63D-04 OVMax= 2.33D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.75D-06 CP: 9.99D-01 1.09D+00 6.85D-01 6.89D-01 E= -2029.28387351102 Delta-E= -0.000032602244 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28387351102 IErMin= 5 ErrMin= 8.29D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 4.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.235D-02 0.126D+00 0.410D+00 0.463D+00 Coeff: -0.127D-02 0.235D-02 0.126D+00 0.410D+00 0.463D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=4.52D-04 DE=-3.26D-05 OVMax= 1.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28384570843 Delta-E= 0.000027802593 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28384570843 IErMin= 1 ErrMin= 3.35D-04 ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=4.52D-04 DE= 2.78D-05 OVMax= 8.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2029.28386958567 Delta-E= -0.000023877245 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28386958567 IErMin= 2 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D+00 0.837D+00 Coeff: 0.163D+00 0.837D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=9.10D-04 DE=-2.39D-05 OVMax= 1.83D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.40D-06 CP: 1.00D+00 1.01D+00 E= -2029.28385741440 Delta-E= 0.000012171267 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28386958567 IErMin= 2 ErrMin= 5.71D-05 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 4.32D-06 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: -0.103D-02 0.662D+00 0.339D+00 Coeff-En: 0.000D+00 0.725D+00 0.275D+00 Coeff: -0.492D-03 0.695D+00 0.306D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=5.34D-04 DE= 1.22D-05 OVMax= 1.10D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.68D-07 CP: 1.00D+00 1.01D+00 4.18D-01 E= -2029.28387366715 Delta-E= -0.000016252745 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28387366715 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 4.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.431D+00 0.179D+00 0.394D+00 Coeff: -0.357D-02 0.431D+00 0.179D+00 0.394D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=7.71D-05 DE=-1.63D-05 OVMax= 1.39D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.01D+00 3.45D-01 5.11D-01 E= -2029.28387400284 Delta-E= -0.000000335693 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28387400284 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.213D+00 0.854D-01 0.228D+00 0.476D+00 Coeff: -0.200D-02 0.213D+00 0.854D-01 0.228D+00 0.476D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.12D-05 DE=-3.36D-07 OVMax= 1.61D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.47D-08 CP: 1.00D+00 1.01D+00 3.45D-01 5.13D-01 7.18D-01 E= -2029.28387400743 Delta-E= -0.000000004595 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28387400743 IErMin= 6 ErrMin= 5.79D-07 ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.105D+00 0.421D-01 0.116D+00 0.299D+00 0.438D+00 Coeff: -0.102D-02 0.105D+00 0.421D-01 0.116D+00 0.299D+00 0.438D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=3.50D-06 DE=-4.59D-09 OVMax= 5.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 1.01D+00 3.45D-01 5.12D-01 7.38D-01 CP: 8.19D-01 E= -2029.28387400792 Delta-E= -0.000000000485 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28387400792 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 5.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.164D-01 0.659D-02 0.197D-01 0.728D-01 0.262D+00 Coeff-Com: 0.623D+00 Coeff: -0.173D-03 0.164D-01 0.659D-02 0.197D-01 0.728D-01 0.262D+00 Coeff: 0.623D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=7.54D-07 DE=-4.85D-10 OVMax= 1.91D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.44D-09 CP: 1.00D+00 1.01D+00 3.45D-01 5.12D-01 7.43D-01 CP: 8.67D-01 7.35D-01 E= -2029.28387400796 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28387400796 IErMin= 8 ErrMin= 5.63D-08 ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 5.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-05-0.100D-02-0.405D-03-0.250D-03 0.109D-01 0.101D+00 Coeff-Com: 0.343D+00 0.546D+00 Coeff: 0.201D-05-0.100D-02-0.405D-03-0.250D-03 0.109D-01 0.101D+00 Coeff: 0.343D+00 0.546D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=2.11D-07 DE=-3.73D-11 OVMax= 6.32D-07 SCF Done: E(RB3LYP) = -2029.28387401 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0225 KE= 1.984621215145D+03 PE=-1.583512854885D+04 EE= 6.261574963289D+03 Leave Link 502 at Sun Oct 29 09:29:13 2023, MaxMem= 1073741824 cpu: 1912.9 elap: 239.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29482 LenP2D= 86238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:29:15 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:29:15 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:30:45 2023, MaxMem= 1073741824 cpu: 722.4 elap: 90.4 (Enter /opt/g16/l716.exe) Dipole =-6.04265609D-01 7.88792451D-01 1.08186034D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000028449 -0.000943588 0.000377750 2 13 0.000604990 0.000597221 0.000910286 3 6 0.000361400 0.000464217 0.000304070 4 6 -0.000263563 -0.000363971 -0.000184275 5 1 0.000127659 -0.000018142 -0.000207100 6 6 -0.000158277 0.000324921 0.000080228 7 1 0.000040708 -0.000040022 -0.000051492 8 6 0.000445003 -0.000001259 -0.000041252 9 1 -0.000043496 0.000022807 0.000004280 10 6 -0.000487395 -0.000140667 -0.000040304 11 6 0.000399242 0.000118614 0.000038113 12 1 -0.000011848 0.000014678 -0.000010598 13 6 -0.000263969 -0.000361620 -0.000139661 14 1 -0.000010038 0.000021277 0.000066752 15 6 -0.000095725 0.000368516 -0.000371701 16 1 -0.000063354 -0.000086042 -0.000148047 17 6 0.001274839 -0.000099323 0.000543903 18 6 -0.000368173 0.000154831 0.000117330 19 6 0.000661301 0.000154777 0.000619385 20 6 -0.000699590 -0.000945962 -0.000507026 21 6 0.000248599 0.000309157 0.000360326 22 1 0.000480325 0.000168104 -0.000141727 23 1 0.000263118 -0.000328197 0.000119163 24 1 0.000032922 -0.000093018 -0.000031177 25 6 0.000570676 0.000026243 0.000135003 26 1 -0.000122269 -0.000022077 0.000004497 27 1 -0.000309722 0.000009904 -0.000151894 28 1 0.000018037 0.000107023 0.000147116 29 6 0.000113283 0.000139009 0.000295421 30 1 -0.000069922 0.000042861 -0.000012797 31 1 0.000001560 -0.000146328 -0.000021965 32 1 -0.000059616 0.000080511 -0.000027277 33 6 0.000477372 0.000070143 0.000192698 34 6 -0.000635458 0.000067483 0.000147748 35 6 0.000023662 -0.000155093 0.000156387 36 1 0.000032148 0.000028162 -0.000001967 37 6 0.000097623 0.000014619 0.000002268 38 1 0.000011636 -0.000029077 0.000053310 39 6 -0.000001704 -0.000034501 0.000009679 40 1 -0.000040448 -0.000032815 0.000028355 41 6 -0.000242845 -0.000027370 -0.000391205 42 6 0.000416268 0.000155939 -0.000071970 43 1 -0.000120459 -0.000276771 0.000520476 44 1 0.000082358 0.000042935 -0.000131483 45 1 0.000197843 -0.000114408 0.000136659 46 6 0.000161841 -0.000033209 0.000597944 47 1 -0.000013598 0.000222070 -0.000104914 48 1 -0.000048437 -0.000027611 -0.000037767 49 1 -0.000010655 -0.000169639 0.000006659 50 6 0.001833566 0.001173883 0.000868335 51 53 0.000023139 -0.000094424 0.000184125 52 53 0.000612846 0.000658001 0.000797812 53 53 -0.000921281 0.000218035 -0.000414457 54 53 -0.000184972 -0.000241863 0.000141856 55 7 -0.000074979 0.000183192 -0.000630271 56 7 -0.000483990 0.001154441 -0.001778419 57 7 -0.002175104 -0.000065891 -0.001756376 58 7 -0.001096531 -0.001113164 -0.000239978 59 6 -0.000801696 -0.001481031 0.000576904 60 1 0.000385079 0.000606506 -0.000495900 61 1 0.000241367 0.000214399 -0.000075992 62 1 -0.000175202 0.000127364 0.000206252 63 6 0.000024659 0.000032853 0.000092449 64 6 -0.000005450 -0.000323911 -0.000084822 65 6 -0.000034726 0.000064824 -0.000406326 66 6 0.000175603 0.000014223 -0.000160164 67 1 -0.000039807 -0.000099715 -0.000038087 68 6 0.000033748 0.000178226 0.000029687 69 1 -0.000000443 -0.000083313 -0.000061557 70 6 -0.000069149 -0.000081612 0.000036191 71 1 -0.000016199 0.000050344 -0.000001390 72 6 0.000047535 0.000161908 -0.000058493 73 6 0.000185247 0.000053612 -0.000113946 74 1 -0.000098877 -0.000346022 0.000266717 75 1 -0.000033025 0.000062606 0.000043783 76 1 0.000146364 0.000066094 -0.000141419 77 1 0.000097020 0.000082747 0.000031645 78 1 -0.000592256 -0.000201828 0.000031732 79 1 -0.000034787 -0.000205798 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175104 RMS 0.000419883 Leave Link 716 at Sun Oct 29 09:30:45 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103644 RMS 0.000835040 Search for a local minimum. Step number 55 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83504D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 DE= -3.76D-04 DEPred=-6.99D-04 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 9.83D-01 DXNew= 1.0091D+00 2.9491D+00 Trust test= 5.39D-01 RLast= 9.83D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00011 0.00089 0.00234 0.00267 0.00311 Eigenvalues --- 0.00333 0.00419 0.00529 0.00741 0.00999 Eigenvalues --- 0.01060 0.01339 0.01471 0.01498 0.01549 Eigenvalues --- 0.01563 0.01574 0.01646 0.01663 0.01692 Eigenvalues --- 0.01755 0.01792 0.01821 0.01877 0.01916 Eigenvalues --- 0.01954 0.01969 0.02003 0.02021 0.02046 Eigenvalues --- 0.02082 0.02088 0.02104 0.02106 0.02109 Eigenvalues --- 0.02127 0.02132 0.02141 0.02151 0.02153 Eigenvalues --- 0.02163 0.02214 0.02252 0.02287 0.02354 Eigenvalues --- 0.02381 0.02410 0.02972 0.03071 0.04049 Eigenvalues --- 0.04412 0.04459 0.05125 0.05242 0.05272 Eigenvalues --- 0.05301 0.05656 0.05761 0.05788 0.05885 Eigenvalues --- 0.05938 0.06097 0.06399 0.07051 0.07100 Eigenvalues --- 0.07137 0.07158 0.07304 0.07356 0.07389 Eigenvalues --- 0.07421 0.07484 0.07683 0.07923 0.08615 Eigenvalues --- 0.08845 0.08915 0.09022 0.09086 0.10455 Eigenvalues --- 0.11454 0.13188 0.13360 0.14034 0.14745 Eigenvalues --- 0.15244 0.15562 0.15757 0.15822 0.15893 Eigenvalues --- 0.15969 0.15976 0.15987 0.15989 0.15991 Eigenvalues --- 0.15995 0.15997 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16009 0.16014 0.16021 Eigenvalues --- 0.16029 0.16035 0.16045 0.16066 0.16077 Eigenvalues --- 0.16103 0.16126 0.16156 0.16227 0.16324 Eigenvalues --- 0.16341 0.16499 0.16876 0.18583 0.18993 Eigenvalues --- 0.19662 0.20285 0.20947 0.22061 0.22098 Eigenvalues --- 0.22144 0.22238 0.23237 0.23449 0.23511 Eigenvalues --- 0.23702 0.23943 0.24225 0.24566 0.24898 Eigenvalues --- 0.25004 0.25105 0.25135 0.25279 0.25510 Eigenvalues --- 0.25719 0.26591 0.27742 0.28128 0.29008 Eigenvalues --- 0.29171 0.29584 0.31220 0.31770 0.32162 Eigenvalues --- 0.32586 0.32824 0.32922 0.32995 0.33093 Eigenvalues --- 0.33213 0.33355 0.33411 0.33437 0.33556 Eigenvalues --- 0.33664 0.33762 0.33846 0.33918 0.33941 Eigenvalues --- 0.33962 0.33989 0.33999 0.34011 0.34037 Eigenvalues --- 0.34061 0.34103 0.34134 0.34169 0.34357 Eigenvalues --- 0.34670 0.34749 0.34809 0.34819 0.34822 Eigenvalues --- 0.34829 0.34940 0.34946 0.34970 0.34984 Eigenvalues --- 0.35000 0.35054 0.35081 0.35390 0.35415 Eigenvalues --- 0.36219 0.37394 0.37655 0.37952 0.38734 Eigenvalues --- 0.39786 0.40306 0.40408 0.40646 0.40931 Eigenvalues --- 0.41312 0.41412 0.41923 0.42010 0.42555 Eigenvalues --- 0.42786 0.42887 0.43583 0.44237 0.45148 Eigenvalues --- 0.45249 0.45385 0.45666 0.45965 0.46284 Eigenvalues --- 0.46421 0.46572 0.48897 0.49911 0.50077 Eigenvalues --- 0.51326 0.58974 0.63449 0.78667 0.88025 Eigenvalues --- 3.58787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 RFO step: Lambda=-1.50747654D-03. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= -3.76D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3871928612D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 4.62D-04 Info= 0 Equed=N FErr= 5.57D-13 BErr= 5.82D-17 Old DIIS coefficients: 4.38874 0.82877 -1.14480 -3.07271 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.54683 -0.75535 -1.79148 Iteration 1 RMS(Cart)= 0.33566654 RMS(Int)= 0.03449084 Iteration 2 RMS(Cart)= 0.14694444 RMS(Int)= 0.00502644 Iteration 3 RMS(Cart)= 0.01238304 RMS(Int)= 0.00078122 Iteration 4 RMS(Cart)= 0.00014484 RMS(Int)= 0.00077144 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00077144 ITry= 1 IFail=0 DXMaxC= 2.22D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75204 0.00009 0.00656 0.00110 0.00766 4.75969 R2 4.74195 -0.00050 -0.00316 0.00044 -0.00272 4.73923 R3 3.63104 0.00082 0.00799 0.00787 0.01589 3.64693 R4 3.61107 0.00008 -0.00690 -0.00540 -0.01219 3.59889 R5 4.73385 -0.00031 0.00086 -0.00002 0.00084 4.73469 R6 4.75482 -0.00006 0.00585 0.00184 0.00769 4.76251 R7 3.66988 -0.00023 -0.01984 -0.01097 -0.02929 3.64059 R8 3.61449 -0.00022 -0.00464 -0.00115 -0.00762 3.60687 R9 2.62204 -0.00009 -0.00065 -0.00151 -0.00216 2.61987 R10 2.70902 0.00238 0.00030 0.00199 0.00228 2.71131 R11 2.68641 -0.00000 0.00401 0.00219 0.00620 2.69261 R12 2.04655 0.00011 0.00172 -0.00022 0.00150 2.04805 R13 2.65468 -0.00065 0.00125 0.00035 0.00160 2.65628 R14 2.05041 0.00001 -0.00006 -0.00011 -0.00017 2.05024 R15 2.59148 -0.00116 0.00021 -0.00078 -0.00056 2.59091 R16 2.05137 0.00002 -0.00012 -0.00010 -0.00022 2.05115 R17 2.67919 0.00013 0.00240 0.00095 0.00336 2.68254 R18 2.67994 -0.00045 0.00047 -0.00040 0.00006 2.68000 R19 2.73219 0.00154 -0.00050 0.00100 0.00048 2.73267 R20 2.05167 0.00001 -0.00013 -0.00010 -0.00023 2.05143 R21 2.59011 -0.00080 0.00182 0.00042 0.00224 2.59236 R22 2.05029 0.00003 -0.00007 -0.00010 -0.00017 2.05012 R23 2.65668 -0.00098 0.00058 -0.00056 0.00003 2.65672 R24 2.04798 0.00010 0.00024 0.00017 0.00041 2.04839 R25 2.62081 0.00040 -0.00079 0.00006 -0.00072 2.62010 R26 2.71114 0.00261 -0.00235 -0.00027 -0.00262 2.70852 R27 2.69758 0.00098 -0.00219 -0.00018 -0.00237 2.69521 R28 2.91488 -0.00022 0.00698 0.00147 0.00846 2.92334 R29 2.58028 0.00058 -0.00176 0.00047 -0.00140 2.57888 R30 2.53863 -0.00038 0.00025 -0.00181 -0.00165 2.53698 R31 2.92643 -0.00022 -0.00408 -0.00191 -0.00598 2.92044 R32 2.91705 0.00017 0.00234 0.00143 0.00378 2.92083 R33 2.91560 -0.00000 -0.00011 -0.00057 -0.00068 2.91492 R34 2.05713 -0.00051 -0.00056 -0.00088 -0.00144 2.05569 R35 2.05553 0.00042 -0.00108 -0.00021 -0.00129 2.05424 R36 2.06636 0.00001 0.00046 0.00018 0.00065 2.06701 R37 2.06814 -0.00002 -0.00034 -0.00012 -0.00046 2.06768 R38 2.06185 -0.00028 -0.00099 -0.00035 -0.00134 2.06052 R39 2.06144 0.00017 -0.00020 -0.00074 -0.00095 2.06050 R40 2.05795 0.00003 -0.00123 -0.00019 -0.00142 2.05653 R41 2.06200 0.00005 -0.00154 -0.00039 -0.00192 2.06008 R42 2.06537 0.00002 0.00059 0.00022 0.00081 2.06618 R43 2.66598 0.00015 -0.00305 -0.00219 -0.00524 2.66074 R44 2.65764 0.00012 0.00019 0.00148 0.00167 2.65931 R45 2.69421 0.00015 -0.00155 -0.00009 -0.00163 2.69258 R46 2.64083 0.00017 0.00189 0.00100 0.00290 2.64373 R47 2.85063 0.00021 0.00115 0.00061 0.00176 2.85238 R48 2.05227 0.00004 0.00008 0.00003 0.00011 2.05238 R49 2.63302 -0.00004 -0.00024 -0.00074 -0.00098 2.63204 R50 2.05160 0.00001 -0.00009 -0.00010 -0.00019 2.05141 R51 2.62855 -0.00001 0.00190 0.00079 0.00268 2.63123 R52 2.05289 0.00003 -0.00037 -0.00013 -0.00050 2.05239 R53 2.64501 -0.00001 -0.00159 -0.00106 -0.00266 2.64236 R54 2.84830 -0.00010 0.00121 0.00049 0.00170 2.85000 R55 2.06714 -0.00048 0.00250 -0.00042 0.00208 2.06922 R56 2.06434 0.00007 0.00002 0.00012 0.00014 2.06447 R57 2.06627 0.00003 -0.00353 -0.00061 -0.00414 2.06212 R58 2.06626 -0.00004 -0.00181 -0.00043 -0.00224 2.06401 R59 2.05644 0.00001 0.00554 0.00103 0.00657 2.06302 R60 2.06944 0.00009 0.00013 -0.00040 -0.00027 2.06917 R61 2.55540 0.00074 -0.01546 -0.00478 -0.01874 2.53666 R62 2.52307 0.00208 0.00844 0.00360 0.01095 2.53402 R63 2.82576 0.00007 -0.00314 -0.00319 -0.00633 2.81943 R64 2.69193 0.00022 -0.00751 -0.00258 -0.01009 2.68185 R65 2.06359 -0.00004 0.00330 0.00018 0.00348 2.06707 R66 2.05917 0.00029 0.00289 0.00104 0.00393 2.06310 R67 2.06013 0.00002 -0.00592 -0.00133 -0.00726 2.05287 R68 2.66246 0.00040 0.00527 0.00174 0.00700 2.66947 R69 2.66668 -0.00020 0.00352 0.00040 0.00393 2.67061 R70 2.84592 -0.00018 0.00462 0.00119 0.00580 2.85172 R71 2.64215 -0.00020 -0.00107 -0.00098 -0.00205 2.64010 R72 2.06539 -0.00002 -0.00193 -0.00047 -0.00240 2.06299 R73 2.05762 -0.00058 -0.00172 -0.00087 -0.00259 2.05503 R74 2.07027 0.00005 0.00154 0.00024 0.00178 2.07205 R75 2.05233 0.00008 -0.00008 0.00000 -0.00008 2.05225 R76 2.63071 0.00003 -0.00041 -0.00005 -0.00046 2.63025 R77 2.05158 0.00002 -0.00012 -0.00012 -0.00024 2.05134 R78 2.62875 0.00003 -0.00114 -0.00057 -0.00171 2.62703 R79 2.05283 0.00003 0.00029 0.00008 0.00037 2.05320 R80 2.64410 0.00006 -0.00027 0.00013 -0.00014 2.64396 R81 2.85345 -0.00023 0.00056 -0.00025 0.00031 2.85376 R82 2.07161 -0.00006 0.00012 -0.00034 -0.00022 2.07139 R83 2.06506 0.00004 0.00115 0.00029 0.00145 2.06651 R84 2.06373 0.00019 -0.00338 -0.00087 -0.00425 2.05948 A1 1.96855 -0.00117 -0.01508 -0.00929 -0.02426 1.94429 A2 1.93756 0.00011 -0.00432 0.00018 -0.00407 1.93348 A3 2.07933 -0.00009 -0.00420 -0.00275 -0.00687 2.07246 A4 2.16454 0.00102 0.01337 0.01048 0.02374 2.18828 A5 1.98887 0.00097 0.01845 0.00633 0.02457 2.01344 A6 1.22195 -0.00035 -0.00089 -0.00052 -0.00175 1.22020 A7 1.97269 -0.00063 -0.00674 -0.00729 -0.01363 1.95907 A8 2.16769 0.00105 -0.01263 -0.00730 -0.02109 2.14660 A9 2.04292 -0.00005 0.04508 0.02634 0.07126 2.11418 A10 1.93938 -0.00019 0.01570 0.00682 0.02322 1.96260 A11 2.00444 -0.00035 -0.04238 -0.01670 -0.05791 1.94653 A12 1.22472 0.00061 0.00023 0.00060 0.00154 1.22625 A13 2.09284 0.00033 0.00060 -0.00008 0.00039 2.09322 A14 2.03712 -0.00425 -0.00575 -0.00420 -0.01003 2.02709 A15 2.14811 0.00381 0.00690 0.00460 0.01145 2.15955 A16 2.06253 -0.00039 -0.00082 -0.00037 -0.00118 2.06135 A17 2.13767 0.00091 0.00085 0.00166 0.00247 2.14014 A18 2.08230 -0.00052 0.00011 -0.00121 -0.00109 2.08121 A19 2.09038 0.00013 -0.00025 -0.00033 -0.00057 2.08981 A20 2.08018 -0.00039 -0.00107 -0.00089 -0.00199 2.07819 A21 2.11205 0.00025 0.00140 0.00126 0.00267 2.11472 A22 2.11033 -0.00013 0.00068 0.00050 0.00118 2.11151 A23 2.10621 0.00033 0.00073 0.00025 0.00096 2.10716 A24 2.06627 -0.00020 -0.00127 -0.00072 -0.00199 2.06428 A25 2.06941 -0.00219 0.00064 -0.00182 -0.00114 2.06827 A26 2.10790 0.00106 -0.00057 0.00056 -0.00003 2.10787 A27 2.10574 0.00113 -0.00004 0.00128 0.00122 2.10696 A28 2.06439 -0.00007 -0.00084 -0.00053 -0.00136 2.06304 A29 2.10872 0.00017 0.00137 0.00052 0.00187 2.11059 A30 2.11002 -0.00010 -0.00056 0.00001 -0.00054 2.10948 A31 2.11323 0.00013 0.00102 0.00083 0.00183 2.11506 A32 2.08055 -0.00030 -0.00207 -0.00161 -0.00369 2.07686 A33 2.08915 0.00016 0.00120 0.00084 0.00203 2.09118 A34 2.08006 -0.00058 0.00564 0.00250 0.00813 2.08819 A35 2.13620 0.00123 -0.00115 0.00084 -0.00032 2.13588 A36 2.06617 -0.00066 -0.00439 -0.00326 -0.00765 2.05852 A37 2.09450 -0.00046 0.00341 0.00121 0.00446 2.09896 A38 2.02871 -0.00567 -0.00173 -0.00699 -0.00887 2.01984 A39 2.15963 0.00610 -0.00098 0.00589 0.00475 2.16438 A40 2.03925 -0.00224 0.00021 -0.00127 -0.00110 2.03815 A41 2.20407 0.00403 0.00197 0.00378 0.00577 2.20984 A42 2.03959 -0.00180 -0.00208 -0.00245 -0.00454 2.03505 A43 2.17200 0.00134 -0.00083 0.00083 0.00020 2.17220 A44 2.21629 -0.00087 0.00158 -0.00137 0.00043 2.21672 A45 1.89377 -0.00045 -0.00050 0.00067 -0.00030 1.89348 A46 1.92330 0.00011 0.00870 0.00506 0.01376 1.93706 A47 1.94596 -0.00004 -0.00315 -0.00501 -0.00815 1.93782 A48 1.93712 -0.00022 0.00331 -0.00091 0.00233 1.93945 A49 1.86932 -0.00043 -0.00048 -0.00184 -0.00231 1.86701 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-0.02504 0.86413 D100 -3.13220 0.00003 0.01426 -0.00016 0.01409 -3.11812 D101 1.09099 0.00010 0.01553 0.00063 0.01614 1.10713 D102 -1.05892 0.00007 0.01514 0.00096 0.01609 -1.04283 D103 1.04568 0.00019 0.00575 -0.00223 0.00352 1.04919 D104 -1.01431 0.00026 0.00702 -0.00145 0.00557 -1.00874 D105 3.11896 0.00023 0.00663 -0.00111 0.00552 3.12448 D106 -0.98436 -0.00018 0.01234 -0.00452 0.00784 -0.97652 D107 -3.04435 -0.00011 0.01361 -0.00374 0.00989 -3.03446 D108 1.08892 -0.00014 0.01322 -0.00340 0.00984 1.09876 D109 1.26253 -0.00019 0.02108 -0.00005 0.02103 1.28356 D110 -0.87097 -0.00018 0.01443 -0.00117 0.01325 -0.85772 D111 -2.93710 -0.00013 0.01757 -0.00075 0.01682 -2.92028 D112 -2.91479 0.00012 0.03190 0.00733 0.03921 -2.87558 D113 1.23490 0.00012 0.02525 0.00621 0.03144 1.26634 D114 -0.83123 0.00017 0.02839 0.00663 0.03500 -0.79623 D115 -0.89056 -0.00008 0.02675 0.00674 0.03350 -0.85706 D116 -3.02406 -0.00007 0.02010 0.00561 0.02573 -2.99833 D117 1.19300 -0.00002 0.02324 0.00604 0.02930 1.22229 D118 0.08329 0.00026 0.00287 0.00083 0.00367 0.08696 D119 -3.01429 0.00045 -0.00448 0.00094 -0.00358 -3.01787 D120 3.13439 0.00013 0.00816 0.00050 0.00876 -3.14003 D121 0.03682 0.00031 0.00081 0.00061 0.00151 0.03832 D122 -0.08178 -0.00023 -0.00449 -0.00093 -0.00543 -0.08721 D123 3.05175 -0.00031 -0.00452 0.00042 -0.00413 3.04762 D124 -3.13063 -0.00019 -0.01170 -0.00119 -0.01281 3.13974 D125 0.00290 -0.00027 -0.01173 0.00016 -0.01151 -0.00861 D126 -1.57019 0.00062 0.00068 0.00886 0.00958 -1.56061 D127 1.64136 0.00025 -0.00789 0.00921 0.00131 1.64266 D128 1.48181 0.00053 0.00710 0.00890 0.01601 1.49782 D129 -1.58982 0.00016 -0.00147 0.00926 0.00773 -1.58209 D130 3.12833 -0.00003 0.00091 -0.00050 0.00042 3.12875 D131 -0.02953 -0.00013 0.00155 -0.00016 0.00142 -0.02810 D132 -0.05677 -0.00017 0.00828 -0.00048 0.00779 -0.04898 D133 3.06856 -0.00027 0.00892 -0.00013 0.00879 3.07735 D134 -1.13013 0.00019 -0.21791 -0.00864 -0.22655 -1.35668 D135 3.04958 0.00007 -0.20708 -0.00833 -0.21541 2.83416 D136 0.95949 0.00019 -0.20774 -0.00721 -0.21492 0.74458 D137 2.05633 0.00037 -0.22530 -0.00855 -0.23388 1.82245 D138 -0.04716 0.00025 -0.21447 -0.00824 -0.22274 -0.26989 D139 -2.13724 0.00036 -0.21513 -0.00712 -0.22224 -2.35948 D140 3.13620 0.00009 -0.00410 -0.00054 -0.00466 3.13154 D141 -0.02359 -0.00004 -0.00420 -0.00044 -0.00465 -0.02824 D142 -0.02183 -0.00002 -0.00344 -0.00020 -0.00364 -0.02548 D143 3.10156 -0.00015 -0.00354 -0.00010 -0.00364 3.09793 D144 -3.11541 0.00014 -0.00003 0.00058 0.00055 -3.11486 D145 0.02507 0.00008 0.00263 0.00038 0.00300 0.02806 D146 0.00798 0.00001 -0.00013 0.00068 0.00055 0.00853 D147 -3.13473 -0.00005 0.00253 0.00048 0.00300 -3.13173 D148 0.02678 0.00006 0.00147 0.00022 0.00171 0.02849 D149 -3.10699 0.00014 0.00159 -0.00108 0.00052 -3.10647 D150 -3.11591 0.00000 0.00410 0.00003 0.00412 -3.11179 D151 0.03351 0.00008 0.00421 -0.00127 0.00294 0.03644 D152 2.48204 -0.00014 0.23206 0.03225 0.26432 2.74636 D153 0.36586 0.00002 0.23112 0.03409 0.26521 0.63108 D154 -1.71864 -0.00010 0.23514 0.03306 0.26821 -1.45044 D155 -0.66772 -0.00022 0.23199 0.03362 0.26560 -0.40212 D156 -2.78390 -0.00006 0.23104 0.03546 0.26650 -2.51740 D157 1.41478 -0.00018 0.23506 0.03443 0.26949 1.68427 D158 0.13899 0.00010 0.05556 0.02167 0.07799 0.21697 D159 2.58130 -0.00317 0.16494 0.06447 0.22741 2.80871 D160 -3.00480 0.00081 0.11597 0.03564 0.15110 -2.85369 D161 -0.56248 -0.00247 0.22535 0.07843 0.30052 -0.26196 D162 -0.14105 -0.00010 -0.05588 -0.02163 -0.07790 -0.21896 D163 3.13639 0.00056 -0.02280 -0.00827 -0.02921 3.10718 D164 3.00278 -0.00083 -0.11722 -0.03589 -0.15525 2.84753 D165 -0.00296 -0.00016 -0.08414 -0.02253 -0.10656 -0.10952 D166 1.62336 -0.00103 -0.44774 -0.05561 -0.50302 1.12033 D167 -0.46445 -0.00036 -0.39246 -0.04400 -0.43726 -0.90171 D168 -2.57595 -0.00067 -0.41637 -0.04842 -0.46555 -3.04150 D169 -1.52074 -0.00023 -0.37894 -0.03965 -0.41743 -1.93817 D170 2.67464 0.00045 -0.32365 -0.02803 -0.35166 2.32297 D171 0.56313 0.00014 -0.34756 -0.03245 -0.37996 0.18317 D172 1.37459 -0.00076 -0.07921 -0.02664 -0.10519 1.26940 D173 -1.71953 -0.00045 -0.08288 -0.02026 -0.10249 -1.82202 D174 -2.00244 -0.00153 -0.13161 -0.04673 -0.17900 -2.18145 D175 1.18662 -0.00122 -0.13529 -0.04035 -0.17630 1.01032 D176 -0.08300 -0.00009 0.00263 0.00861 0.01124 -0.07176 D177 3.10674 0.00015 0.00322 0.00705 0.01023 3.11697 D178 3.01040 -0.00041 0.00716 0.00241 0.00957 3.01997 D179 -0.08305 -0.00016 0.00775 0.00085 0.00856 -0.07449 D180 -3.11416 -0.00022 -0.00279 -0.00636 -0.00909 -3.12326 D181 0.06872 -0.00036 -0.01236 -0.00798 -0.02041 0.04831 D182 0.07586 0.00009 -0.00615 0.00028 -0.00584 0.07002 D183 -3.02444 -0.00006 -0.01571 -0.00134 -0.01716 -3.04160 D184 2.73524 -0.00005 0.09191 0.03095 0.12288 2.85812 D185 0.62077 -0.00001 0.09472 0.03321 0.12795 0.74871 D186 -1.46750 -0.00001 0.08784 0.03097 0.11877 -1.34873 D187 -0.45516 -0.00029 0.09157 0.03262 0.12421 -0.33094 D188 -2.56964 -0.00025 0.09438 0.03488 0.12929 -2.44035 D189 1.62529 -0.00025 0.08750 0.03264 0.12011 1.74539 D190 -3.11608 -0.00006 0.00160 -0.00036 0.00124 -3.11485 D191 0.03199 0.00012 -0.00227 -0.00096 -0.00325 0.02874 D192 0.07259 0.00017 0.00186 -0.00197 -0.00010 0.07249 D193 -3.06252 0.00035 -0.00202 -0.00258 -0.00459 -3.06711 D194 -3.13941 -0.00010 0.00396 0.00005 0.00400 -3.13541 D195 0.02492 -0.00000 -0.00447 -0.00001 -0.00448 0.02044 D196 0.00875 0.00008 0.00003 -0.00057 -0.00055 0.00821 D197 -3.11011 0.00017 -0.00841 -0.00062 -0.00902 -3.11913 D198 3.09571 -0.00001 0.00601 0.00001 0.00600 3.10171 D199 -0.03246 -0.00007 0.00620 0.00122 0.00740 -0.02506 D200 -0.02317 0.00008 -0.00240 -0.00004 -0.00246 -0.02562 D201 3.13184 0.00002 -0.00221 0.00117 -0.00105 3.13079 D202 -0.01722 0.00002 -0.00112 -0.00141 -0.00249 -0.01972 D203 3.08447 0.00016 0.00869 0.00030 0.00889 3.09336 D204 3.13763 -0.00004 -0.00095 -0.00021 -0.00112 3.13651 D205 -0.04386 0.00010 0.00886 0.00149 0.01026 -0.03360 D206 -1.58481 -0.00012 -0.22022 -0.04353 -0.26365 -1.84846 D207 2.62257 0.00011 -0.20621 -0.04118 -0.24747 2.37510 D208 0.53608 -0.00009 -0.20482 -0.04133 -0.24617 0.28991 D209 1.59840 -0.00027 -0.23015 -0.04523 -0.27529 1.32311 D210 -0.47741 -0.00004 -0.21615 -0.04288 -0.25910 -0.73652 D211 -2.56391 -0.00024 -0.21475 -0.04303 -0.25780 -2.82171 Item Value Threshold Converged? Maximum Force 0.006104 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 2.220827 0.001800 NO RMS Displacement 0.456833 0.001200 NO Predicted change in Energy=-1.434389D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:30:46 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.09D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.331747 -0.056434 -0.923777 2 13 0 2.778890 0.063731 0.735441 3 6 0 -1.216157 2.551933 0.152943 4 6 0 -2.375214 3.296173 0.310220 5 1 0 -3.302004 2.765161 0.493719 6 6 0 -2.396604 4.697427 0.201291 7 1 0 -3.328152 5.234329 0.346366 8 6 0 -1.240545 5.357915 -0.125922 9 1 0 -1.227432 6.436975 -0.242548 10 6 0 -0.034730 4.642769 -0.348798 11 6 0 1.116636 5.366247 -0.751554 12 1 0 1.032593 6.442615 -0.864852 13 6 0 2.300529 4.722031 -1.007022 14 1 0 3.179611 5.269509 -1.330196 15 6 0 2.371094 3.329427 -0.827691 16 1 0 3.310774 2.814638 -0.991918 17 6 0 1.285329 2.579732 -0.401726 18 6 0 0.014617 3.206727 -0.186140 19 6 0 -1.946092 0.545308 1.323371 20 6 0 -1.741257 1.000783 2.787505 21 6 0 -1.515586 -0.212260 3.718076 22 1 0 -0.709635 -0.853305 3.367558 23 1 0 -2.414856 -0.809418 3.846183 24 1 0 -1.223140 0.170424 4.700144 25 6 0 -2.986787 1.748626 3.315116 26 1 0 -2.778801 2.067455 4.340932 27 1 0 -3.858398 1.094035 3.342124 28 1 0 -3.216049 2.637308 2.726400 29 6 0 -0.511310 1.922777 2.915917 30 1 0 -0.688760 2.917022 2.510555 31 1 0 0.360280 1.490424 2.424164 32 1 0 -0.273284 2.032353 3.977428 33 6 0 -3.330934 -1.525851 1.634891 34 6 0 -4.694660 -1.368636 1.947953 35 6 0 -5.323519 -2.385004 2.675093 36 1 0 -6.372107 -2.272894 2.934803 37 6 0 -4.632778 -3.534866 3.050093 38 1 0 -5.135093 -4.308656 3.622257 39 6 0 -3.303189 -3.698210 2.670287 40 1 0 -2.767066 -4.603835 2.938575 41 6 0 -2.634005 -2.708875 1.943249 42 6 0 -5.484531 -0.170030 1.481279 43 1 0 -5.289277 0.728799 2.075395 44 1 0 -6.554856 -0.378037 1.549351 45 1 0 -5.256707 0.081107 0.444068 46 6 0 -1.207914 -2.928379 1.504370 47 1 0 -0.714612 -3.669123 2.137546 48 1 0 -0.609422 -2.015690 1.529196 49 1 0 -1.177326 -3.294329 0.472831 50 6 0 1.638599 0.355686 -1.255774 51 53 0 -4.101108 1.192419 -2.209732 52 53 0 -1.311363 -1.881768 -2.308155 53 53 0 2.263420 -0.985619 2.951439 54 53 0 5.140059 0.937178 0.619521 55 7 0 -1.361519 1.137277 0.241610 56 7 0 -2.666982 -0.503819 0.896769 57 7 0 1.531374 1.188253 -0.208289 58 7 0 2.261928 -0.776545 -0.898490 59 6 0 1.193377 0.740592 -2.626769 60 1 0 1.818139 1.572573 -2.964385 61 1 0 0.168433 1.114760 -2.589450 62 1 0 1.263696 -0.089224 -3.324323 63 6 0 2.520260 -1.901288 -1.724484 64 6 0 2.060200 -3.161747 -1.282796 65 6 0 1.397378 -3.349426 0.059858 66 6 0 2.279596 -4.275093 -2.097759 67 1 0 1.905278 -5.241628 -1.773563 68 6 0 2.965330 -4.163426 -3.303824 69 1 0 3.121247 -5.038732 -3.926630 70 6 0 3.464061 -2.926941 -3.697443 71 1 0 4.032413 -2.838873 -4.619241 72 6 0 3.265682 -1.781334 -2.919123 73 6 0 3.890152 -0.484932 -3.377294 74 1 0 3.336670 -0.046388 -4.215650 75 1 0 4.906561 -0.672652 -3.734406 76 1 0 3.956244 0.251945 -2.577063 77 1 0 0.869613 -4.304624 0.088938 78 1 0 0.684044 -2.561093 0.288518 79 1 0 2.139286 -3.358159 0.867176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0540549 0.0341691 0.0331578 Leave Link 202 at Sun Oct 29 09:30:46 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5632.1968203945 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2665284861 Hartrees. Nuclear repulsion after empirical dispersion term = 5631.9302919084 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:30:46 2023, MaxMem= 1073741824 cpu: 0.6 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30199 LenP2D= 88319. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.19D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 780 780 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:30:49 2023, MaxMem= 1073741824 cpu: 26.8 elap: 3.4 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:30:50 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997023 0.039872 -0.065138 0.010595 Ang= 8.84 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.96601198818 Leave Link 401 at Sun Oct 29 09:30:59 2023, MaxMem= 1073741824 cpu: 74.0 elap: 9.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2028.88937307884 DIIS: error= 1.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2028.88937307884 IErMin= 1 ErrMin= 1.23D-02 ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 2.09D-01 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.94D-03 MaxDP=7.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.94D-03 CP: 1.01D+00 E= -2028.28265266599 Delta-E= 0.606720412849 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.59D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2028.88937307884 IErMin= 1 ErrMin= 1.23D-02 ErrMax= 1.59D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-01 BMatP= 2.09D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D+00 0.188D+00 Coeff: 0.812D+00 0.188D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=4.67D-02 DE= 6.07D-01 OVMax= 1.58D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.01D-03 CP: 9.93D-01 2.10D-01 E= -2029.22452908936 Delta-E= -0.941876423371 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.22452908936 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-02 BMatP= 2.09D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.176D+00 0.836D+00 Coeff: -0.126D-01 0.176D+00 0.836D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=3.76D-02 DE=-9.42D-01 OVMax= 8.89D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.50D-04 CP: 9.92D-01 3.30D-01 8.43D-01 E= -2029.26119982589 Delta-E= -0.036670736530 Rises=F Damp=F DIIS: error= 4.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.26119982589 IErMin= 3 ErrMin= 3.88D-03 ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-02 BMatP= 4.59D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.937D-01 0.509D+00 0.422D+00 Coeff: -0.246D-01 0.937D-01 0.509D+00 0.422D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.00D-02 DE=-3.67D-02 OVMax= 6.48D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.45D-04 CP: 9.93D-01 3.18D-01 8.97D-01 4.59D-01 E= -2029.27407183641 Delta-E= -0.012872010524 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27407183641 IErMin= 5 ErrMin= 2.14D-03 ErrMax= 2.14D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-03 BMatP= 1.27D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.259D-01 0.175D+00 0.294D+00 0.517D+00 Coeff: -0.114D-01 0.259D-01 0.175D+00 0.294D+00 0.517D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=6.15D-03 DE=-1.29D-02 OVMax= 1.98D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 4.28D-05 CP: 9.93D-01 3.20D-01 8.94D-01 5.47D-01 5.87D-01 E= -2029.27610876186 Delta-E= -0.002036925451 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27610876186 IErMin= 6 ErrMin= 3.69D-04 ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-04 BMatP= 2.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.637D-02 0.562D-01 0.145D+00 0.329D+00 0.468D+00 Coeff: -0.437D-02 0.637D-02 0.562D-01 0.145D+00 0.329D+00 0.468D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=2.17D-03 DE=-2.04D-03 OVMax= 3.88D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.83D-05 CP: 9.93D-01 3.21D-01 8.94D-01 5.58D-01 5.99D-01 CP: 4.98D-01 E= -2029.27631751569 Delta-E= -0.000208753830 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27631751569 IErMin= 7 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-05 BMatP= 2.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.639D-03 0.125D-01 0.546D-01 0.143D+00 0.311D+00 Coeff-Com: 0.479D+00 Coeff: -0.124D-02 0.639D-03 0.125D-01 0.546D-01 0.143D+00 0.311D+00 Coeff: 0.479D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=8.74D-04 DE=-2.09D-04 OVMax= 1.53D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 5.70D-06 CP: 9.93D-01 3.20D-01 8.94D-01 5.58D-01 6.10D-01 CP: 5.81D-01 5.67D-01 E= -2029.27635912046 Delta-E= -0.000041604763 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27635912046 IErMin= 8 ErrMin= 3.94D-05 ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-06 BMatP= 3.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03-0.426D-03 0.631D-04 0.143D-01 0.450D-01 0.133D+00 Coeff-Com: 0.302D+00 0.507D+00 Coeff: -0.242D-03-0.426D-03 0.631D-04 0.143D-01 0.450D-01 0.133D+00 Coeff: 0.302D+00 0.507D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=2.38D-04 DE=-4.16D-05 OVMax= 3.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2029.27628319553 Delta-E= 0.000075924921 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27628319553 IErMin= 1 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-05 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=2.38D-04 DE= 7.59D-05 OVMax= 8.71D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2029.27631323975 Delta-E= -0.000030044221 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.27631323975 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-07 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01 0.986D+00 Coeff: 0.142D-01 0.986D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=1.89D-04 DE=-3.00D-05 OVMax= 3.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.01D+00 E= -2029.27631213335 Delta-E= 0.000001106403 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.27631323975 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 4.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.653D+00 0.352D+00 Coeff: -0.500D-02 0.653D+00 0.352D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.58D-04 DE= 1.11D-06 OVMax= 2.49D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.01D+00 3.85D-01 E= -2029.27631368348 Delta-E= -0.000001550133 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27631368348 IErMin= 4 ErrMin= 5.18D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-08 BMatP= 4.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.406D+00 0.232D+00 0.366D+00 Coeff: -0.364D-02 0.406D+00 0.232D+00 0.366D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=2.80D-05 DE=-1.55D-06 OVMax= 4.27D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.01D+00 3.96D-01 6.08D-01 E= -2029.27631371864 Delta-E= -0.000000035156 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.27631371864 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.184D+00 0.107D+00 0.210D+00 0.500D+00 Coeff: -0.172D-02 0.184D+00 0.107D+00 0.210D+00 0.500D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=6.63D-06 DE=-3.52D-08 OVMax= 1.40D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.01D+00 3.94D-01 6.20D-01 8.73D-01 E= -2029.27631371966 Delta-E= -0.000000001017 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.27631371966 IErMin= 6 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-03 0.527D-01 0.316D-01 0.749D-01 0.322D+00 0.519D+00 Coeff: -0.514D-03 0.527D-01 0.316D-01 0.749D-01 0.322D+00 0.519D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.24D-06 DE=-1.02D-09 OVMax= 9.04D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.01D+00 3.94D-01 6.23D-01 9.05D-01 CP: 7.08D-01 E= -2029.27631371985 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.27631371985 IErMin= 7 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-11 BMatP= 2.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-04 0.304D-02 0.240D-02 0.131D-01 0.129D+00 0.366D+00 Coeff-Com: 0.487D+00 Coeff: -0.432D-04 0.304D-02 0.240D-02 0.131D-01 0.129D+00 0.366D+00 Coeff: 0.487D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=9.67D-07 DE=-1.89D-10 OVMax= 3.05D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 1.01D+00 3.95D-01 6.26D-01 9.11D-01 CP: 7.65D-01 6.07D-01 E= -2029.27631371989 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 4.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.27631371989 IErMin= 8 ErrMin= 4.53D-08 ErrMax= 4.53D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-04-0.400D-02-0.203D-02-0.208D-03 0.439D-01 0.166D+00 Coeff-Com: 0.291D+00 0.505D+00 Coeff: 0.304D-04-0.400D-02-0.203D-02-0.208D-03 0.439D-01 0.166D+00 Coeff: 0.291D+00 0.505D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=2.99D-07 DE=-4.55D-11 OVMax= 4.76D-07 SCF Done: E(RB3LYP) = -2029.27631372 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0224 KE= 1.984722330729D+03 PE=-1.597943920930D+04 EE= 6.333510272945D+03 Leave Link 502 at Sun Oct 29 09:35:49 2023, MaxMem= 1073741824 cpu: 2310.6 elap: 289.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30199 LenP2D= 88319. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:35:51 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:35:51 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:37:28 2023, MaxMem= 1073741824 cpu: 779.0 elap: 97.5 (Enter /opt/g16/l716.exe) Dipole =-9.09874875D-01 9.41278151D-01 3.23921822D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000180219 -0.000672292 0.001365276 2 13 -0.000021795 -0.001306147 -0.001985540 3 6 0.000542949 0.001499234 0.001546547 4 6 0.000476154 -0.000438190 -0.000258568 5 1 -0.000355758 0.000505311 -0.000457998 6 6 -0.000626868 0.000292661 -0.000075075 7 1 -0.000041101 0.000071817 -0.000009881 8 6 -0.000225273 -0.000508378 -0.000075726 9 1 0.000056207 0.000140634 0.000037363 10 6 0.000094491 0.000323385 0.000039478 11 6 -0.000251620 -0.000062641 -0.000037633 12 1 -0.000004619 0.000163057 -0.000032674 13 6 0.001063930 -0.000041055 0.000016426 14 1 0.000005966 0.000056596 -0.000028071 15 6 0.000106539 -0.000315900 -0.002134351 16 1 -0.000161367 0.000298685 -0.000207301 17 6 -0.002682249 0.001508010 0.000431692 18 6 0.000011690 0.000322106 0.001445017 19 6 -0.001825317 -0.000781771 -0.002074228 20 6 0.000466623 0.000290623 0.000791851 21 6 0.000037380 -0.000545795 -0.000243505 22 1 -0.000483740 -0.000405749 -0.000111725 23 1 0.000661606 -0.000843723 0.000674617 24 1 0.000165729 -0.000128808 0.000303943 25 6 -0.000658132 -0.000500211 0.000468071 26 1 0.000163812 0.000127467 -0.000061399 27 1 -0.000059335 0.000379670 -0.000122333 28 1 0.000205617 0.000195220 0.000291368 29 6 -0.000044040 -0.000225145 -0.000200557 30 1 -0.000140999 0.000154920 0.000054477 31 1 -0.000005097 0.000660395 -0.000001797 32 1 -0.000135046 0.000034774 0.000290197 33 6 -0.001379744 -0.000287023 -0.000078381 34 6 -0.000697931 0.000327393 0.000268648 35 6 0.000118314 -0.000637286 0.000049009 36 1 0.000078147 0.000063566 0.000037409 37 6 0.000299858 0.000487162 0.000156279 38 1 0.000019722 -0.000128293 0.000179106 39 6 -0.000434513 0.000369341 -0.000055801 40 1 0.000079016 -0.000183683 0.000029469 41 6 0.000145740 -0.000623645 -0.002456865 42 6 0.001058958 -0.000724546 -0.000447575 43 1 -0.000331503 -0.000497850 0.000518530 44 1 0.000200527 0.000155889 -0.000051468 45 1 -0.000160276 0.000140353 0.000423880 46 6 0.008581331 0.000484934 0.001438121 47 1 -0.000256755 0.000175043 -0.000222569 48 1 0.003733144 -0.000713306 -0.000734686 49 1 0.003887261 0.000039540 -0.001601900 50 6 -0.000890929 -0.004251003 0.003989563 51 53 0.000205192 -0.000059262 0.000315823 52 53 0.000265541 -0.001085848 -0.000653411 53 53 0.000222411 0.000404387 -0.001075593 54 53 -0.000266798 -0.000090671 0.000490178 55 7 0.000224974 0.000569033 -0.002824251 56 7 0.002414993 0.001857152 -0.000478390 57 7 0.002049667 0.002416395 -0.002673566 58 7 0.000622798 0.001729216 0.000687118 59 6 0.002376707 0.001290946 0.000731396 60 1 -0.000519811 -0.000866731 0.001147379 61 1 0.000064786 -0.000234714 0.000263304 62 1 0.002228482 -0.000119211 -0.000282819 63 6 -0.002542204 -0.000833662 0.001466180 64 6 -0.001682965 -0.002172899 -0.001595360 65 6 -0.006813888 0.002307482 0.002888509 66 6 0.000705856 0.000771725 -0.000862708 67 1 -0.000136888 -0.000062052 -0.000211003 68 6 -0.000374620 0.001000425 0.001168774 69 1 -0.000184459 -0.000052607 -0.000060443 70 6 -0.000147323 -0.001345254 0.000591349 71 1 -0.000058128 -0.000007635 0.000038956 72 6 0.002495510 0.000282993 -0.002070577 73 6 -0.002398508 -0.001465352 0.000491191 74 1 -0.000317610 0.000841102 -0.001186414 75 1 -0.000178597 0.000029245 -0.000359070 76 1 -0.000241760 0.000444301 -0.000367012 77 1 -0.000188111 -0.000033031 0.000131982 78 1 -0.007857599 -0.000007100 0.002194995 79 1 -0.000174130 0.000046282 0.001014752 ------------------------------------------------------------------- Cartesian Forces: Max 0.008581331 RMS 0.001356685 Leave Link 716 at Sun Oct 29 09:37:29 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079413493 RMS 0.010108080 Search for a local minimum. Step number 56 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10108D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 53 56 55 DE= 7.56D-03 DEPred=-1.43D-03 R=-5.27D+00 Trust test=-5.27D+00 RLast= 1.85D+00 DXMaxT set to 5.05D-01 ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00099 0.00230 0.00265 0.00312 Eigenvalues --- 0.00336 0.00442 0.00697 0.00972 0.00988 Eigenvalues --- 0.01115 0.01372 0.01443 0.01504 0.01548 Eigenvalues --- 0.01556 0.01566 0.01637 0.01654 0.01738 Eigenvalues --- 0.01789 0.01805 0.01859 0.01910 0.01943 Eigenvalues --- 0.01951 0.01972 0.02014 0.02023 0.02049 Eigenvalues --- 0.02086 0.02102 0.02104 0.02107 0.02125 Eigenvalues --- 0.02126 0.02136 0.02145 0.02152 0.02156 Eigenvalues --- 0.02164 0.02229 0.02248 0.02308 0.02334 Eigenvalues --- 0.02365 0.02899 0.02929 0.03191 0.04008 Eigenvalues --- 0.04400 0.04587 0.05096 0.05229 0.05257 Eigenvalues --- 0.05298 0.05658 0.05794 0.05802 0.05868 Eigenvalues --- 0.06053 0.06271 0.06485 0.06973 0.07063 Eigenvalues --- 0.07124 0.07174 0.07316 0.07333 0.07379 Eigenvalues --- 0.07406 0.07489 0.07751 0.08453 0.08583 Eigenvalues --- 0.08798 0.08876 0.08950 0.09098 0.11002 Eigenvalues --- 0.11637 0.13105 0.13952 0.14270 0.14875 Eigenvalues --- 0.15356 0.15545 0.15781 0.15843 0.15926 Eigenvalues --- 0.15972 0.15979 0.15989 0.15992 0.15995 Eigenvalues --- 0.15997 0.15998 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16005 0.16009 0.16012 0.16019 0.16024 Eigenvalues --- 0.16032 0.16042 0.16063 0.16082 0.16089 Eigenvalues --- 0.16137 0.16153 0.16174 0.16240 0.16346 Eigenvalues --- 0.16442 0.16943 0.17094 0.18168 0.18743 Eigenvalues --- 0.19895 0.20359 0.20798 0.22062 0.22109 Eigenvalues --- 0.22138 0.22240 0.23291 0.23457 0.23510 Eigenvalues --- 0.23668 0.23921 0.24340 0.24663 0.24918 Eigenvalues --- 0.24980 0.25016 0.25186 0.25317 0.25664 Eigenvalues --- 0.26050 0.26400 0.27975 0.28270 0.28984 Eigenvalues --- 0.29127 0.29834 0.31120 0.31781 0.32163 Eigenvalues --- 0.32636 0.32851 0.32914 0.32993 0.33110 Eigenvalues --- 0.33230 0.33379 0.33431 0.33480 0.33615 Eigenvalues --- 0.33664 0.33824 0.33850 0.33920 0.33944 Eigenvalues --- 0.33959 0.33987 0.34011 0.34016 0.34049 Eigenvalues --- 0.34061 0.34100 0.34163 0.34365 0.34544 Eigenvalues --- 0.34702 0.34739 0.34802 0.34819 0.34821 Eigenvalues --- 0.34824 0.34927 0.34947 0.34975 0.34989 Eigenvalues --- 0.35050 0.35078 0.35142 0.35389 0.35831 Eigenvalues --- 0.36712 0.37322 0.37689 0.37918 0.38965 Eigenvalues --- 0.39754 0.40201 0.40342 0.40680 0.40953 Eigenvalues --- 0.41307 0.41485 0.41959 0.42452 0.42536 Eigenvalues --- 0.42877 0.43013 0.43589 0.44364 0.45151 Eigenvalues --- 0.45247 0.45419 0.45723 0.45961 0.46293 Eigenvalues --- 0.46469 0.46544 0.48850 0.49971 0.50257 Eigenvalues --- 0.51081 0.58949 0.63739 0.75127 0.89890 Eigenvalues --- 3.54247 RFO step: Lambda=-1.03286548D-02 EMin= 5.91448643D-04 Quartic linear search produced a step of -0.57639. Iteration 1 RMS(Cart)= 0.32690126 RMS(Int)= 0.00643238 Iteration 2 RMS(Cart)= 0.02000451 RMS(Int)= 0.00031159 Iteration 3 RMS(Cart)= 0.00014145 RMS(Int)= 0.00031064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031064 ITry= 1 IFail=0 DXMaxC= 1.55D+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 4.75969 0.00029 -0.00441 0.00203 -0.00238 4.75731 R2 4.73923 0.00027 0.00157 0.00222 0.00379 4.74302 R3 3.64693 0.00034 -0.00916 0.00119 -0.00793 3.63900 R4 3.59889 0.00972 0.00702 0.00986 0.01685 3.61573 R5 4.73469 0.00068 -0.00049 0.00424 0.00375 4.73845 R6 4.76251 0.00006 -0.00443 0.00440 -0.00003 4.76248 R7 3.64059 0.00069 0.01688 -0.01157 0.00477 3.64536 R8 3.60687 0.00848 0.00439 0.00221 0.00737 3.61424 R9 2.61987 0.00420 0.00125 0.00043 0.00168 2.62155 R10 2.71131 0.03183 -0.00132 0.00430 0.00294 2.71424 R11 2.69261 0.00329 -0.00357 0.00159 -0.00198 2.69063 R12 2.04805 -0.00063 -0.00087 0.00096 0.00009 2.04814 R13 2.65628 -0.01227 -0.00092 0.00049 -0.00038 2.65590 R14 2.05024 -0.00000 0.00010 0.00038 0.00047 2.05071 R15 2.59091 -0.01808 0.00032 -0.00177 -0.00140 2.58952 R16 2.05115 0.00014 0.00013 0.00036 0.00048 2.05164 R17 2.68254 -0.00579 -0.00193 0.00119 -0.00075 2.68180 R18 2.68000 -0.00531 -0.00003 -0.00022 -0.00024 2.67976 R19 2.73267 0.02531 -0.00027 0.00048 0.00011 2.73278 R20 2.05143 0.00016 0.00013 0.00034 0.00047 2.05191 R21 2.59236 -0.01836 -0.00129 -0.00036 -0.00159 2.59076 R22 2.05012 0.00003 0.00010 0.00042 0.00052 2.05064 R23 2.65672 -0.01266 -0.00002 -0.00085 -0.00082 2.65589 R24 2.04839 0.00003 -0.00024 -0.00045 -0.00068 2.04771 R25 2.62010 0.00414 0.00041 0.00126 0.00166 2.62176 R26 2.70852 0.03213 0.00151 0.00088 0.00234 2.71085 R27 2.69521 0.00321 0.00137 -0.00107 0.00030 2.69551 R28 2.92334 -0.00218 -0.00488 -0.00117 -0.00604 2.91730 R29 2.57888 0.00236 0.00081 0.00449 0.00533 2.58421 R30 2.53698 0.00308 0.00095 -0.00068 0.00023 2.53721 R31 2.92044 0.00128 0.00345 -0.00290 0.00055 2.92099 R32 2.92083 -0.00028 -0.00218 0.00341 0.00123 2.92206 R33 2.91492 0.00055 0.00039 0.00022 0.00061 2.91553 R34 2.05569 0.00061 0.00083 0.00358 0.00441 2.06010 R35 2.05424 0.00115 0.00074 0.00103 0.00178 2.05602 R36 2.06701 -0.00032 -0.00037 0.00019 -0.00018 2.06682 R37 2.06768 0.00011 0.00026 0.00006 0.00032 2.06801 R38 2.06052 -0.00031 0.00077 -0.00007 0.00070 2.06121 R39 2.06050 0.00033 0.00055 0.00091 0.00145 2.06195 R40 2.05653 0.00015 0.00082 -0.00004 0.00078 2.05731 R41 2.06008 -0.00022 0.00111 0.00101 0.00211 2.06219 R42 2.06618 -0.00030 -0.00047 0.00045 -0.00001 2.06617 R43 2.66074 0.00255 0.00302 0.00164 0.00466 2.66540 R44 2.65931 -0.00331 -0.00096 -0.00084 -0.00180 2.65751 R45 2.69258 0.01043 0.00094 0.00436 0.00530 2.69788 R46 2.64373 0.00006 -0.00167 0.00071 -0.00096 2.64276 R47 2.85238 -0.00025 -0.00101 -0.00083 -0.00184 2.85055 R48 2.05238 0.00008 -0.00006 0.00040 0.00034 2.05272 R49 2.63204 -0.00269 0.00057 -0.00049 0.00007 2.63211 R50 2.05141 0.00006 0.00011 0.00032 0.00043 2.05184 R51 2.63123 -0.00191 -0.00155 -0.00036 -0.00191 2.62932 R52 2.05239 0.00011 0.00029 0.00026 0.00055 2.05294 R53 2.64236 -0.00014 0.00153 0.00064 0.00217 2.64453 R54 2.85000 -0.01583 -0.00098 -0.00799 -0.00897 2.84103 R55 2.06922 -0.00073 -0.00120 0.00008 -0.00112 2.06810 R56 2.06447 0.00014 -0.00008 0.00067 0.00059 2.06506 R57 2.06212 0.00047 0.00239 -0.00009 0.00230 2.06443 R58 2.06401 0.00009 0.00129 -0.00004 0.00125 2.06526 R59 2.06302 -0.00214 -0.00379 0.00120 -0.00259 2.06043 R60 2.06917 -0.00282 0.00016 -0.00049 -0.00033 2.06884 R61 2.53666 0.00551 0.01080 0.00043 0.01061 2.54728 R62 2.53402 0.00460 -0.00631 0.00923 0.00323 2.53725 R63 2.81943 0.00176 0.00365 0.00126 0.00491 2.82434 R64 2.68185 0.01009 0.00581 -0.00022 0.00560 2.68744 R65 2.06707 -0.00034 -0.00201 0.00066 -0.00135 2.06572 R66 2.06310 0.00005 -0.00226 0.00185 -0.00041 2.06268 R67 2.05287 -0.00079 0.00418 -0.00042 0.00376 2.05663 R68 2.66947 -0.00594 -0.00404 -0.00270 -0.00674 2.66273 R69 2.67061 0.00069 -0.00227 0.00418 0.00190 2.67251 R70 2.85172 -0.01524 -0.00334 -0.00376 -0.00710 2.84461 R71 2.64010 -0.00102 0.00118 0.00033 0.00150 2.64161 R72 2.06299 -0.00002 0.00138 0.00184 0.00322 2.06621 R73 2.05503 -0.00581 0.00149 -0.00336 -0.00186 2.05316 R74 2.07205 -0.00086 -0.00102 0.00049 -0.00054 2.07151 R75 2.05225 0.00002 0.00005 0.00061 0.00066 2.05291 R76 2.63025 -0.00073 0.00027 -0.00031 -0.00004 2.63021 R77 2.05134 0.00007 0.00014 0.00030 0.00044 2.05178 R78 2.62703 -0.00224 0.00099 0.00017 0.00117 2.62820 R79 2.05320 0.00007 -0.00021 0.00038 0.00017 2.05337 R80 2.64396 0.00116 0.00008 0.00078 0.00086 2.64483 R81 2.85376 0.00115 -0.00018 0.00028 0.00010 2.85386 R82 2.07139 -0.00070 0.00013 -0.00035 -0.00023 2.07116 R83 2.06651 0.00017 -0.00083 0.00082 -0.00002 2.06649 R84 2.05948 0.00050 0.00245 0.00030 0.00276 2.06223 A1 1.94429 0.00057 0.01399 -0.00350 0.01036 1.95464 A2 1.93348 -0.00537 0.00235 -0.00489 -0.00252 1.93096 A3 2.07246 -0.01119 0.00396 -0.00872 -0.00470 2.06776 A4 2.18828 0.00517 -0.01368 0.00147 -0.01205 2.17623 A5 2.01344 0.00896 -0.01416 0.01596 0.00196 2.01540 A6 1.22020 0.00071 0.00101 0.00075 0.00160 1.22180 A7 1.95907 0.00014 0.00785 -0.01302 -0.00541 1.95366 A8 2.14660 0.00561 0.01216 -0.00461 0.00819 2.15479 A9 2.11418 0.00988 -0.04107 0.04858 0.00747 2.12165 A10 1.96260 -0.00684 -0.01338 0.00699 -0.00674 1.95586 A11 1.94653 -0.01039 0.03338 -0.03544 -0.00251 1.94402 A12 1.22625 0.00064 -0.00089 0.00289 0.00149 1.22775 A13 2.09322 -0.00395 -0.00022 -0.00122 -0.00161 2.09161 A14 2.02709 -0.07267 0.00578 -0.00707 -0.00121 2.02589 A15 2.15955 0.07721 -0.00660 0.01048 0.00396 2.16351 A16 2.06135 -0.00857 0.00068 -0.00040 0.00031 2.06165 A17 2.14014 0.01740 -0.00142 0.00182 0.00032 2.14046 A18 2.08121 -0.00870 0.00063 -0.00107 -0.00041 2.08080 A19 2.08981 0.00247 0.00033 0.00001 0.00032 2.09014 A20 2.07819 -0.00473 0.00115 -0.00035 0.00076 2.07895 A21 2.11472 0.00235 -0.00154 0.00075 -0.00081 2.11391 A22 2.11151 -0.00144 -0.00068 0.00052 -0.00013 2.11138 A23 2.10716 0.00279 -0.00055 -0.00004 -0.00066 2.10650 A24 2.06428 -0.00136 0.00114 -0.00047 0.00071 2.06499 A25 2.06827 -0.03464 0.00066 -0.00469 -0.00386 2.06441 A26 2.10787 0.01710 0.00002 0.00189 0.00182 2.10968 A27 2.10696 0.01754 -0.00070 0.00284 0.00206 2.10902 A28 2.06304 -0.00134 0.00078 0.00039 0.00120 2.06424 A29 2.11059 0.00273 -0.00108 -0.00010 -0.00124 2.10935 A30 2.10948 -0.00139 0.00031 -0.00023 0.00010 2.10958 A31 2.11506 0.00241 -0.00106 0.00038 -0.00066 2.11440 A32 2.07686 -0.00489 0.00213 -0.00079 0.00132 2.07818 A33 2.09118 0.00251 -0.00117 0.00056 -0.00059 2.09058 A34 2.08819 -0.00901 -0.00468 -0.00008 -0.00472 2.08347 A35 2.13588 0.01762 0.00018 0.00085 0.00094 2.13682 A36 2.05852 -0.00853 0.00441 -0.00051 0.00395 2.06247 A37 2.09896 -0.00355 -0.00257 0.00158 -0.00111 2.09785 A38 2.01984 -0.07587 0.00511 -0.00500 0.00029 2.02013 A39 2.16438 0.07941 -0.00274 0.00338 0.00082 2.16520 A40 2.03815 -0.02848 0.00064 -0.00156 -0.00102 2.03713 A41 2.20984 0.05763 -0.00332 0.00451 0.00141 2.21125 A42 2.03505 -0.02915 0.00262 -0.00284 -0.00034 2.03471 A43 2.17220 0.00193 -0.00012 -0.00198 -0.00195 2.17025 A44 2.21672 -0.00397 -0.00025 -0.00135 -0.00144 2.21528 A45 1.89348 0.00227 0.00017 0.00359 0.00348 1.89696 A46 1.93706 -0.00109 -0.00793 0.00025 -0.00770 1.92936 A47 1.93782 -0.00013 0.00469 -0.00151 0.00320 1.94101 A48 1.93945 0.00055 -0.00134 -0.00111 -0.00245 1.93700 A49 1.86701 0.00047 0.00133 0.00344 0.00477 1.87178 A50 1.87822 0.00080 0.00013 -0.00325 -0.00313 1.87509 A51 1.90173 -0.00058 0.00317 0.00234 0.00551 1.90724 A52 1.95704 0.00024 -0.00233 0.00127 -0.00105 1.95599 A53 1.96205 -0.00023 -0.00240 0.00242 0.00002 1.96207 A54 1.88079 0.00011 0.00037 0.00017 0.00054 1.88133 A55 1.90408 -0.00015 0.00050 -0.00081 -0.00030 1.90379 A56 1.87275 -0.00008 0.00306 -0.00244 0.00061 1.87336 A57 1.88342 0.00012 0.00118 -0.00091 0.00027 1.88369 A58 1.88372 0.00022 0.00227 -0.00107 0.00121 1.88492 A59 1.94137 0.00028 0.00242 -0.00202 0.00041 1.94177 A60 1.96003 0.00006 0.00041 0.00119 0.00161 1.96163 A61 1.87932 -0.00020 -0.00132 0.00095 -0.00037 1.87896 A62 1.88459 -0.00011 -0.00233 0.00037 -0.00196 1.88264 A63 1.91196 -0.00026 -0.00164 0.00062 -0.00102 1.91095 A64 1.96607 -0.00005 -0.00011 0.00007 -0.00003 1.96603 A65 1.94217 0.00070 0.00093 -0.00102 -0.00009 1.94208 A66 1.89053 0.00007 0.00106 0.00042 0.00148 1.89201 A67 1.90147 -0.00047 -0.00390 0.00222 -0.00168 1.89979 A68 1.88133 -0.00006 0.00143 -0.00137 0.00007 1.88140 A69 1.87930 -0.00022 0.00069 -0.00040 0.00030 1.87960 A70 2.12330 -0.00740 -0.00251 -0.00379 -0.00630 2.11700 A71 2.07878 -0.01485 -0.01177 -0.00375 -0.01553 2.06325 A72 2.07801 0.02232 0.01400 0.00810 0.02211 2.10012 A73 2.05988 0.00408 0.00298 0.00146 0.00445 2.06432 A74 2.12558 -0.00078 -0.00412 0.00316 -0.00096 2.12463 A75 2.09714 -0.00330 0.00100 -0.00445 -0.00344 2.09369 A76 2.07520 -0.00007 0.00059 -0.00017 0.00043 2.07563 A77 2.11389 0.00001 -0.00150 0.00063 -0.00087 2.11302 A78 2.09399 0.00006 0.00090 -0.00045 0.00046 2.09445 A79 2.09543 0.00096 0.00030 0.00055 0.00085 2.09628 A80 2.09090 -0.00189 -0.00021 -0.00108 -0.00128 2.08962 A81 2.09671 0.00093 -0.00010 0.00050 0.00040 2.09711 A82 2.09648 -0.00037 -0.00090 0.00008 -0.00083 2.09565 A83 2.11276 0.00045 0.00163 -0.00037 0.00126 2.11402 A84 2.07394 -0.00008 -0.00072 0.00030 -0.00043 2.07351 A85 2.06204 0.00479 -0.00015 0.00296 0.00281 2.06485 A86 2.12573 -0.00229 0.00571 -0.00379 0.00191 2.12763 A87 2.09540 -0.00250 -0.00556 0.00078 -0.00479 2.09061 A88 1.97226 -0.00017 -0.00136 0.00011 -0.00123 1.97103 A89 1.92008 0.00028 0.00370 -0.00053 0.00318 1.92326 A90 1.94698 0.00001 -0.00337 -0.00004 -0.00340 1.94358 A91 1.87254 -0.00000 0.00370 -0.00158 0.00212 1.87466 A92 1.86458 -0.00006 -0.00260 0.00240 -0.00019 1.86440 A93 1.88346 -0.00007 0.00001 -0.00038 -0.00036 1.88309 A94 1.93594 0.00171 0.00036 0.00108 0.00143 1.93737 A95 1.97153 -0.00379 -0.00165 -0.00268 -0.00433 1.96720 A96 1.92752 -0.00358 -0.00045 -0.00205 -0.00251 1.92502 A97 1.88200 0.00100 0.00110 0.00049 0.00159 1.88359 A98 1.88268 0.00131 -0.00174 0.00193 0.00019 1.88287 A99 1.86035 0.00370 0.00246 0.00150 0.00396 1.86430 A100 1.93148 -0.00083 0.00415 -0.00335 0.00001 1.93148 A101 2.13319 -0.00068 0.01320 -0.00665 0.00762 2.14081 A102 2.21602 0.00104 -0.01591 0.00807 -0.00669 2.20933 A103 2.24955 0.00898 -0.02293 -0.00627 -0.02912 2.22043 A104 1.56581 0.00101 0.00398 0.00088 0.00443 1.57023 A105 2.12198 -0.02114 0.00754 -0.00976 -0.00235 2.11963 A106 1.59646 -0.00295 -0.00242 -0.00112 -0.00392 1.59254 A107 2.41244 0.00699 0.00244 0.00315 0.00575 2.41819 A108 2.27331 -0.00386 -0.00018 -0.00132 -0.00135 2.27197 A109 2.41528 -0.00642 -0.05229 -0.00264 -0.05285 2.36243 A110 1.53929 0.00293 -0.00074 0.00532 0.00590 1.54519 A111 2.10954 -0.00647 -0.01796 0.02129 0.00762 2.11716 A112 1.55307 0.00014 0.00873 -0.00238 0.00690 1.55997 A113 2.49451 0.00136 0.01592 -0.00767 0.00807 2.50259 A114 2.21270 -0.00232 -0.01901 0.00219 -0.01634 2.19635 A115 1.88536 0.00186 0.02676 -0.00965 0.01730 1.90267 A116 1.91469 -0.00015 0.00439 -0.00480 -0.00007 1.91462 A117 1.95376 -0.00060 -0.02502 0.01299 -0.01204 1.94171 A118 1.86094 0.00004 0.01598 -0.01060 0.00596 1.86689 A119 1.92393 -0.00017 -0.01861 0.00885 -0.00992 1.91401 A120 1.92252 -0.00090 -0.00216 0.00183 -0.00020 1.92232 A121 2.05545 0.01589 0.01403 -0.00541 0.00856 2.06401 A122 2.11852 -0.01042 -0.01737 0.00932 -0.00809 2.11043 A123 2.10811 -0.00556 0.00340 -0.00488 -0.00158 2.10653 A124 2.13201 -0.00711 -0.00277 -0.00005 -0.00281 2.12920 A125 2.06864 0.00518 -0.00202 0.00392 0.00187 2.07051 A126 2.08159 0.00189 0.00476 -0.00399 0.00078 2.08237 A127 1.92288 0.00171 0.00578 -0.00050 0.00528 1.92817 A128 1.96604 -0.00754 -0.00111 -0.00746 -0.00856 1.95748 A129 1.93787 0.00020 -0.00700 0.00074 -0.00627 1.93160 A130 1.88764 0.00356 -0.00033 0.00347 0.00316 1.89080 A131 1.87604 0.00038 0.00251 -0.00115 0.00135 1.87739 A132 1.87004 0.00209 0.00026 0.00535 0.00561 1.87564 A133 2.07256 0.00021 -0.00032 0.00072 0.00040 2.07297 A134 2.11636 -0.00051 -0.00026 -0.00047 -0.00075 2.11560 A135 2.09426 0.00029 0.00057 -0.00026 0.00032 2.09458 A136 2.09812 0.00106 -0.00004 -0.00033 -0.00038 2.09774 A137 2.08686 -0.00200 0.00086 -0.00155 -0.00071 2.08615 A138 2.09812 0.00093 -0.00090 0.00179 0.00087 2.09899 A139 2.09438 -0.00001 0.00027 0.00068 0.00095 2.09533 A140 2.11754 -0.00005 -0.00192 0.00078 -0.00116 2.11638 A141 2.07118 0.00005 0.00166 -0.00153 0.00013 2.07131 A142 2.06637 0.00271 -0.00042 0.00093 0.00046 2.06683 A143 2.15011 -0.00015 -0.00747 0.00677 -0.00070 2.14941 A144 2.06633 -0.00258 0.00769 -0.00789 -0.00020 2.06613 A145 1.94626 0.00174 0.01087 -0.00385 0.00704 1.95330 A146 1.91353 -0.00026 0.00322 -0.00245 0.00081 1.91434 A147 1.96356 -0.00007 -0.00696 0.00263 -0.00435 1.95921 A148 1.86318 -0.00020 0.00030 -0.00287 -0.00249 1.86069 A149 1.89833 -0.00092 -0.00993 0.00790 -0.00206 1.89627 A150 1.87495 -0.00038 0.00244 -0.00153 0.00090 1.87585 D1 -0.38254 0.01789 0.02194 0.02995 0.05180 -0.33073 D2 1.92086 -0.00568 0.02106 0.01202 0.03300 1.95386 D3 2.03347 0.01801 0.03230 0.01820 0.05062 2.08409 D4 -1.94631 -0.00556 0.03142 0.00027 0.03182 -1.91450 D5 -2.37457 0.02872 0.01788 0.03817 0.05596 -2.31861 D6 -0.07117 0.00515 0.01700 0.02024 0.03715 -0.03401 D7 -1.73079 -0.00209 -0.01956 -0.01723 -0.03670 -1.76749 D8 1.45788 -0.00632 -0.01592 -0.03450 -0.05038 1.40750 D9 2.17706 -0.00054 -0.02996 -0.02085 -0.05092 2.12614 D10 -0.91745 -0.00477 -0.02632 -0.03812 -0.06460 -0.98205 D11 0.07237 -0.00526 -0.01729 -0.02044 -0.03772 0.03465 D12 -3.02215 -0.00949 -0.01365 -0.03771 -0.05140 -3.07355 D13 1.72578 0.01002 0.16358 -0.10132 0.06247 1.78825 D14 -2.15732 -0.00518 0.08306 -0.05500 0.02799 -2.12933 D15 -0.70310 0.01206 0.15209 -0.08145 0.07094 -0.63216 D16 1.69698 -0.00314 0.07158 -0.03513 0.03647 1.73345 D17 -2.55100 0.02166 0.11213 -0.04121 0.07153 -2.47947 D18 -0.15092 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-0.02559 -3.14111 D55 -3.08404 -0.00490 -0.00318 -0.02678 -0.02999 -3.11403 D56 0.04045 -0.00420 -0.00680 -0.02022 -0.02704 0.01341 D57 3.12485 0.00011 0.00625 0.00151 0.00776 3.13261 D58 -0.03098 0.00214 0.00036 0.01362 0.01400 -0.01697 D59 -0.00274 -0.00047 0.00475 -0.00347 0.00129 -0.00145 D60 3.12462 0.00157 -0.00114 0.00864 0.00753 3.13215 D61 -3.10320 -0.00351 0.00894 -0.01616 -0.00725 -3.11045 D62 0.00075 -0.00095 0.00628 -0.00753 -0.00128 -0.00053 D63 0.02435 -0.00151 0.00313 -0.00422 -0.00109 0.02326 D64 3.12830 0.00106 0.00047 0.00441 0.00488 3.13318 D65 0.05137 -0.00265 -0.01340 -0.01298 -0.02642 0.02494 D66 -3.09296 -0.00755 0.00375 -0.02916 -0.02551 -3.11847 D67 -3.12726 -0.00015 -0.01622 -0.00448 -0.02070 3.13523 D68 0.01160 -0.00505 0.00092 -0.02066 -0.01978 -0.00818 D69 3.05298 0.00595 0.00922 0.03335 0.04257 3.09555 D70 -0.06959 0.00626 0.01318 0.02613 0.03931 -0.03028 D71 -0.08564 0.01153 -0.00929 0.05095 0.04157 -0.04407 D72 3.07497 0.01185 -0.00533 0.04373 0.03832 3.11329 D73 0.91351 0.00025 0.10199 -0.03005 0.07089 0.98440 D74 -1.32301 0.01657 0.20328 -0.07803 0.12634 -1.19667 D75 -2.23093 -0.00501 0.11985 -0.04691 0.07184 -2.15909 D76 1.81574 0.01131 0.22113 -0.09490 0.12729 1.94302 D77 -2.37145 -0.00382 0.04165 0.00688 0.04855 -2.32290 D78 1.83754 -0.00362 0.04213 0.00339 0.04552 1.88306 D79 -0.28210 -0.00317 0.03576 0.00222 0.03798 -0.24412 D80 0.72268 0.00296 0.03633 0.01491 0.05124 0.77392 D81 -1.35152 0.00316 0.03681 0.01142 0.04821 -1.30331 D82 2.81203 0.00361 0.03044 0.01024 0.04067 2.85270 D83 -3.08150 -0.00144 -0.02829 -0.02139 -0.04978 -3.13128 D84 -0.68665 -0.00233 -0.05066 -0.03545 -0.08621 -0.77286 D85 0.10006 -0.00700 -0.02380 -0.02805 -0.05196 0.04809 D86 2.49491 -0.00789 -0.04617 -0.04211 -0.08839 2.40652 D87 3.08143 0.00145 0.02903 0.02182 0.05078 3.13220 D88 -0.10126 0.00559 0.02598 0.03709 0.06294 -0.03832 D89 -0.10143 0.00737 0.02440 0.02869 0.05301 -0.04841 D90 2.99907 0.01151 0.02135 0.04395 0.06518 3.06425 D91 0.93256 0.00041 0.00546 -0.00188 0.00359 0.93615 D92 -1.22036 0.00060 0.00836 -0.00361 0.00476 -1.21560 D93 2.98967 0.00052 0.00809 -0.00403 0.00407 2.99374 D94 3.04891 -0.00009 0.00736 -0.00140 0.00596 3.05487 D95 0.89599 0.00010 0.01026 -0.00313 0.00713 0.90312 D96 -1.17716 0.00002 0.00999 -0.00355 0.00644 -1.17072 D97 -1.19298 -0.00011 0.01180 0.00144 0.01324 -1.17975 D98 2.93728 0.00007 0.01470 -0.00029 0.01441 2.95169 D99 0.86413 -0.00001 0.01443 -0.00071 0.01372 0.87785 D100 -3.11812 -0.00039 -0.00812 0.00418 -0.00393 -3.12205 D101 1.10713 -0.00044 -0.00930 0.00484 -0.00446 1.10267 D102 -1.04283 -0.00035 -0.00927 0.00466 -0.00461 -1.04744 D103 1.04919 0.00072 -0.00203 0.00259 0.00056 1.04976 D104 -1.00874 0.00066 -0.00321 0.00324 0.00004 -1.00870 D105 3.12448 0.00076 -0.00318 0.00307 -0.00011 3.12437 D106 -0.97652 -0.00018 -0.00452 0.00339 -0.00114 -0.97766 D107 -3.03446 -0.00023 -0.00570 0.00405 -0.00166 -3.03613 D108 1.09876 -0.00013 -0.00567 0.00387 -0.00181 1.09695 D109 1.28356 0.00014 -0.01212 0.00685 -0.00527 1.27828 D110 -0.85772 0.00026 -0.00764 0.00465 -0.00299 -0.86071 D111 -2.92028 0.00008 -0.00969 0.00547 -0.00423 -2.92451 D112 -2.87558 -0.00035 -0.02260 0.00436 -0.01824 -2.89381 D113 1.26634 -0.00023 -0.01812 0.00216 -0.01595 1.25038 D114 -0.79623 -0.00041 -0.02018 0.00298 -0.01719 -0.81342 D115 -0.85706 0.00033 -0.01931 0.00788 -0.01144 -0.86850 D116 -2.99833 0.00046 -0.01483 0.00568 -0.00916 -3.00748 D117 1.22229 0.00027 -0.01689 0.00650 -0.01039 1.21190 D118 0.08696 -0.00068 -0.00212 0.00172 -0.00038 0.08658 D119 -3.01787 -0.00042 0.00206 -0.00376 -0.00168 -3.01955 D120 -3.14003 0.00138 -0.00505 0.00979 0.00466 -3.13537 D121 0.03832 0.00164 -0.00087 0.00431 0.00337 0.04169 D122 -0.08721 0.00053 0.00313 -0.00204 0.00110 -0.08611 D123 3.04762 0.00052 0.00238 -0.00906 -0.00668 3.04094 D124 3.13974 0.00024 0.00738 -0.00955 -0.00223 3.13752 D125 -0.00861 0.00024 0.00663 -0.01657 -0.01001 -0.01862 D126 -1.56061 0.00548 -0.00552 0.00158 -0.00393 -1.56454 D127 1.64266 -0.00025 -0.00075 -0.02112 -0.02191 1.62075 D128 1.49782 0.00607 -0.00923 0.00888 -0.00032 1.49750 D129 -1.58209 0.00034 -0.00446 -0.01383 -0.01830 -1.60039 D130 3.12875 0.00017 -0.00024 -0.00141 -0.00166 3.12709 D131 -0.02810 0.00018 -0.00082 -0.00007 -0.00092 -0.02902 D132 -0.04898 -0.00004 -0.00449 0.00414 -0.00034 -0.04932 D133 3.07735 -0.00003 -0.00507 0.00549 0.00041 3.07775 D134 -1.35668 0.00020 0.13058 -0.06331 0.06727 -1.28941 D135 2.83416 0.00012 0.12416 -0.06099 0.06316 2.89732 D136 0.74458 0.00001 0.12388 -0.06015 0.06371 0.80829 D137 1.82245 0.00032 0.13480 -0.06903 0.06579 1.88824 D138 -0.26989 0.00023 0.12839 -0.06672 0.06168 -0.20821 D139 -2.35948 0.00013 0.12810 -0.06587 0.06223 -2.29725 D140 3.13154 0.00009 0.00269 0.00033 0.00303 3.13457 D141 -0.02824 0.00001 0.00268 -0.00149 0.00120 -0.02704 D142 -0.02548 0.00010 0.00210 0.00169 0.00379 -0.02169 D143 3.09793 0.00002 0.00210 -0.00014 0.00196 3.09988 D144 -3.11486 0.00009 -0.00032 0.00315 0.00283 -3.11204 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0.05396 -0.16500 D163 3.10718 0.01276 0.01684 0.04136 0.05714 -3.11886 D164 2.84753 0.00265 0.08949 -0.02040 0.06996 2.91749 D165 -0.10952 0.00559 0.06142 0.01196 0.07314 -0.03638 D166 1.12033 -0.00290 0.28994 -0.20291 0.08689 1.20723 D167 -0.90171 -0.00390 0.25203 -0.18237 0.07002 -0.83169 D168 -3.04150 -0.00224 0.26834 -0.19018 0.07844 -2.96306 D169 -1.93817 0.00502 0.24060 -0.17062 0.06951 -1.86867 D170 2.32297 0.00402 0.20270 -0.15008 0.05263 2.37560 D171 0.18317 0.00568 0.21900 -0.15789 0.06105 0.24423 D172 1.26940 -0.00155 0.06063 -0.05972 0.00062 1.27001 D173 -1.82202 0.00074 0.05907 -0.03739 0.02139 -1.80063 D174 -2.18145 -0.00715 0.10317 -0.11186 -0.00839 -2.18984 D175 1.01032 -0.00487 0.10162 -0.08953 0.01238 1.02271 D176 -0.07176 -0.00174 -0.00648 0.00073 -0.00564 -0.07739 D177 3.11697 -0.00076 -0.00590 0.00392 -0.00185 3.11512 D178 3.01997 -0.00416 -0.00552 -0.02103 -0.02656 2.99341 D179 -0.07449 -0.00318 -0.00494 -0.01784 -0.02278 -0.09726 D180 -3.12326 0.00126 0.00524 -0.00364 0.00170 -3.12155 D181 0.04831 0.00196 0.01176 0.00385 0.01575 0.06406 D182 0.07002 0.00301 0.00337 0.01936 0.02270 0.09272 D183 -3.04160 0.00371 0.00989 0.02684 0.03674 -3.00486 D184 2.85812 -0.00072 -0.07083 0.03412 -0.03671 2.82141 D185 0.74871 -0.00138 -0.07375 0.03509 -0.03865 0.71007 D186 -1.34873 0.00098 -0.06846 0.03283 -0.03563 -1.38435 D187 -0.33094 -0.00162 -0.07160 0.03112 -0.04049 -0.37144 D188 -2.44035 -0.00228 -0.07452 0.03209 -0.04243 -2.48278 D189 1.74539 0.00008 -0.06923 0.02982 -0.03941 1.70599 D190 -3.11485 0.00039 -0.00071 0.00096 0.00026 -3.11458 D191 0.02874 0.00125 0.00187 0.00487 0.00677 0.03552 D192 0.07249 0.00159 0.00006 0.00395 0.00404 0.07653 D193 -3.06711 0.00245 0.00264 0.00786 0.01056 -3.05655 D194 -3.13541 -0.00044 -0.00230 -0.00065 -0.00295 -3.13835 D195 0.02044 0.00113 0.00258 0.00651 0.00908 0.02953 D196 0.00821 0.00043 0.00031 0.00331 0.00364 0.01185 D197 -3.11913 0.00199 0.00520 0.01046 0.01567 -3.10345 D198 3.10171 -0.00162 -0.00346 -0.01073 -0.01417 3.08755 D199 -0.02506 -0.00119 -0.00427 -0.00477 -0.00904 -0.03410 D200 -0.02562 -0.00006 0.00142 -0.00356 -0.00212 -0.02774 D201 3.13079 0.00038 0.00061 0.00240 0.00300 3.13380 D202 -0.01972 -0.00095 0.00144 -0.00808 -0.00663 -0.02635 D203 3.09336 -0.00159 -0.00513 -0.01495 -0.02000 3.07336 D204 3.13651 -0.00052 0.00065 -0.00222 -0.00158 3.13492 D205 -0.03360 -0.00116 -0.00591 -0.00909 -0.01496 -0.04856 D206 -1.84846 0.00006 0.15197 -0.12650 0.02543 -1.82303 D207 2.37510 -0.00060 0.14264 -0.11903 0.02366 2.39876 D208 0.28991 0.00010 0.14189 -0.11713 0.02477 0.31469 D209 1.32311 0.00067 0.15867 -0.11916 0.03946 1.36257 D210 -0.73652 0.00002 0.14935 -0.11168 0.03769 -0.69883 D211 -2.82171 0.00072 0.14859 -0.10979 0.03880 -2.78291 Item Value Threshold Converged? Maximum Force 0.079413 0.000450 NO RMS Force 0.010108 0.000300 NO Maximum Displacement 1.550453 0.001800 NO RMS Displacement 0.330404 0.001200 NO Predicted change in Energy=-1.118502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:37:29 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.63D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.213592 -0.182164 -1.021380 2 13 0 2.652951 0.062482 0.895967 3 6 0 -1.264388 2.487735 -0.009876 4 6 0 -2.435860 3.230179 0.020748 5 1 0 -3.371669 2.702344 0.163366 6 6 0 -2.454426 4.624500 -0.154740 7 1 0 -3.395984 5.161468 -0.102127 8 6 0 -1.279180 5.279509 -0.414586 9 1 0 -1.260518 6.354173 -0.567708 10 6 0 -0.059023 4.562897 -0.522567 11 6 0 1.115638 5.282943 -0.858153 12 1 0 1.036927 6.355952 -1.004659 13 6 0 2.317654 4.639586 -1.002434 14 1 0 3.217801 5.184722 -1.267224 15 6 0 2.378609 3.251223 -0.792692 16 1 0 3.331548 2.742285 -0.876867 17 6 0 1.264564 2.501980 -0.442907 18 6 0 -0.017062 3.132869 -0.311511 19 6 0 -2.153756 0.579163 1.212926 20 6 0 -2.105464 1.104031 2.663927 21 6 0 -1.991175 -0.070601 3.662145 22 1 0 -1.152987 -0.727121 3.427916 23 1 0 -2.902881 -0.662170 3.712920 24 1 0 -1.807607 0.350849 4.654566 25 6 0 -3.392089 1.884430 3.019699 26 1 0 -3.293837 2.247981 4.047202 27 1 0 -4.270116 1.238512 2.979846 28 1 0 -3.546407 2.748897 2.372041 29 6 0 -0.880128 2.016036 2.881016 30 1 0 -0.991870 2.988638 2.404791 31 1 0 0.033382 1.546086 2.512900 32 1 0 -0.759080 2.181735 3.954955 33 6 0 -3.736538 -1.358406 1.446673 34 6 0 -5.111103 -1.049629 1.514899 35 6 0 -5.954535 -1.929490 2.200641 36 1 0 -7.012803 -1.694957 2.271387 37 6 0 -5.460648 -3.099395 2.772855 38 1 0 -6.128321 -3.768241 3.307454 39 6 0 -4.113411 -3.418999 2.635972 40 1 0 -3.727826 -4.343553 3.056356 41 6 0 -3.233149 -2.567515 1.958845 42 6 0 -5.685488 0.167830 0.834254 43 1 0 -5.436163 1.101217 1.348375 44 1 0 -6.775277 0.098151 0.793236 45 1 0 -5.316435 0.262510 -0.189600 46 6 0 -1.795039 -2.968165 1.781212 47 1 0 -1.475754 -3.645076 2.577614 48 1 0 -1.117647 -2.113807 1.775394 49 1 0 -1.660250 -3.485752 0.825972 50 6 0 1.815045 0.293265 -1.260346 51 53 0 -3.691370 0.993944 -2.685876 52 53 0 -1.021290 -2.140709 -2.042215 53 53 0 1.874251 -1.089231 2.982743 54 53 0 4.907206 1.146364 1.204080 55 7 0 -1.407513 1.084517 0.184431 56 7 0 -2.875497 -0.455328 0.752942 57 7 0 1.494310 1.109401 -0.236602 58 7 0 2.507811 -0.769287 -0.820142 59 6 0 1.487509 0.616203 -2.682385 60 1 0 2.103189 1.459079 -3.007104 61 1 0 0.446249 0.935040 -2.756860 62 1 0 1.665029 -0.238720 -3.332031 63 6 0 3.028655 -1.816905 -1.628648 64 6 0 2.678677 -3.143695 -1.308372 65 6 0 1.860164 -3.480908 -0.090889 66 6 0 3.160122 -4.177261 -2.117084 67 1 0 2.870986 -5.198918 -1.887333 68 6 0 4.003187 -3.917730 -3.193708 69 1 0 4.364972 -4.732999 -3.812829 70 6 0 4.403628 -2.610980 -3.451251 71 1 0 5.101336 -2.404676 -4.258303 72 6 0 3.942920 -1.543318 -2.672355 73 6 0 4.488387 -0.163072 -2.951802 74 1 0 4.021060 0.290756 -3.833214 75 1 0 5.559395 -0.226170 -3.163449 76 1 0 4.361142 0.511221 -2.103248 77 1 0 1.427576 -4.480601 -0.185707 78 1 0 1.051968 -2.772497 0.068579 79 1 0 2.485342 -3.474980 0.809534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0540568 0.0337542 0.0331293 Leave Link 202 at Sun Oct 29 09:37:29 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5566.7851017504 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2618960809 Hartrees. Nuclear repulsion after empirical dispersion term = 5566.5232056695 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:37:29 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29578 LenP2D= 86459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.18D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:37:32 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:37:32 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998409 0.055273 -0.009383 0.006054 Ang= 6.47 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998307 0.015371 0.055629 -0.007222 Ang= 6.67 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.24D-01 Max alpha theta= 7.785 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 09:37:34 2023, MaxMem= 1073741824 cpu: 9.8 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.22447922517 DIIS: error= 5.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.22447922517 IErMin= 1 ErrMin= 5.35D-03 ErrMax= 5.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 50.288 Goal= None Shift= 0.000 GapD= 50.288 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.01D-04 MaxDP=1.76D-02 OVMax= 2.85D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.01D-04 CP: 9.99D-01 E= -2029.28288055668 Delta-E= -0.058401331508 Rises=F Damp=F DIIS: error= 6.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28288055668 IErMin= 2 ErrMin= 6.64D-04 ErrMax= 6.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.64D-03 Coeff-Com: -0.656D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.651D-01 0.107D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=7.20D-03 DE=-5.84D-02 OVMax= 5.35D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.00D-05 CP: 9.99D-01 1.07D+00 E= -2029.28329041442 Delta-E= -0.000409857737 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28329041442 IErMin= 3 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.428D-01 0.596D+00 0.447D+00 Coeff-En: 0.000D+00 0.943D-01 0.906D+00 Coeff: -0.426D-01 0.594D+00 0.449D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=3.58D-03 DE=-4.10D-04 OVMax= 3.49D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.11D-05 CP: 9.99D-01 1.08D+00 5.98D-01 E= -2029.28363790008 Delta-E= -0.000347485661 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28363790008 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.161D-01 0.206D+00 0.260D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.174D-01 0.983D+00 Coeff: -0.161D-01 0.206D+00 0.260D+00 0.551D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.38D-03 DE=-3.47D-04 OVMax= 1.88D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 9.99D-01 1.09D+00 6.32D-01 6.90D-01 E= -2029.28366189051 Delta-E= -0.000023990430 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28366189051 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.178D-02 0.121D-01 0.870D-01 0.404D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.292D+00 0.708D+00 Coeff: -0.178D-02 0.121D-01 0.869D-01 0.403D+00 0.499D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=6.04D-04 DE=-2.40D-05 OVMax= 1.12D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28359939042 Delta-E= 0.000062500093 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28359939042 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 2.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=6.04D-04 DE= 6.25D-05 OVMax= 1.28D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 E= -2029.28361810484 Delta-E= -0.000018714423 Rises=F Damp=F DIIS: error= 9.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28361810484 IErMin= 2 ErrMin= 9.21D-05 ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 2.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D+00 0.740D+00 Coeff: 0.260D+00 0.740D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=7.43D-04 DE=-1.87D-05 OVMax= 2.40D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.00D+00 E= -2029.28360465028 Delta-E= 0.000013454563 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28361810484 IErMin= 2 ErrMin= 9.21D-05 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 7.60D-06 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: 0.454D-02 0.622D+00 0.374D+00 Coeff-En: 0.000D+00 0.668D+00 0.332D+00 Coeff: 0.202D-02 0.647D+00 0.351D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=4.36D-04 DE= 1.35D-05 OVMax= 1.39D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.01D+00 4.47D-01 E= -2029.28362579897 Delta-E= -0.000021148695 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28362579897 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 7.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.400D+00 0.210D+00 0.393D+00 Coeff: -0.364D-02 0.400D+00 0.210D+00 0.393D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=9.56D-05 DE=-2.11D-05 OVMax= 1.43D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.01D+00 3.90D-01 4.74D-01 E= -2029.28362626873 Delta-E= -0.000000469754 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28362626873 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.202D+00 0.105D+00 0.215D+00 0.481D+00 Coeff: -0.209D-02 0.202D+00 0.105D+00 0.215D+00 0.481D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=1.96D-05 DE=-4.70D-07 OVMax= 1.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.01D+00 3.89D-01 4.59D-01 7.31D-01 E= -2029.28362627355 Delta-E= -0.000000004824 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28362627355 IErMin= 6 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-03 0.827D-01 0.425D-01 0.900D-01 0.255D+00 0.531D+00 Coeff: -0.889D-03 0.827D-01 0.425D-01 0.900D-01 0.255D+00 0.531D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=2.17D-06 DE=-4.82D-09 OVMax= 5.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.01D+00 3.88D-01 4.59D-01 7.53D-01 CP: 8.41D-01 E= -2029.28362627376 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28362627376 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.172D-01 0.861D-02 0.199D-01 0.785D-01 0.345D+00 Coeff-Com: 0.531D+00 Coeff: -0.199D-03 0.172D-01 0.861D-02 0.199D-01 0.785D-01 0.345D+00 Coeff: 0.531D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.30D-06 DE=-2.14D-10 OVMax= 1.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.00D+00 1.01D+00 3.88D-01 4.61D-01 7.57D-01 CP: 8.69D-01 7.13D-01 E= -2029.28362627382 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28362627382 IErMin= 8 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 6.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-05-0.998D-03-0.657D-03-0.273D-03 0.131D-01 0.138D+00 Coeff-Com: 0.319D+00 0.532D+00 Coeff: 0.179D-05-0.998D-03-0.657D-03-0.273D-03 0.131D-01 0.138D+00 Coeff: 0.319D+00 0.532D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=3.69D-07 DE=-6.09D-11 OVMax= 7.61D-07 SCF Done: E(RB3LYP) = -2029.28362627 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0225 KE= 1.984579307811D+03 PE=-1.584870739461D+04 EE= 6.268321254850D+03 Leave Link 502 at Sun Oct 29 09:41:32 2023, MaxMem= 1073741824 cpu: 1899.2 elap: 238.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29578 LenP2D= 86459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:41:34 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:41:34 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:43:07 2023, MaxMem= 1073741824 cpu: 738.7 elap: 92.5 (Enter /opt/g16/l716.exe) Dipole =-9.44794588D-01 9.83536773D-01 1.08664925D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000650002 -0.000385296 0.000280001 2 13 -0.000645316 -0.000406506 -0.000695400 3 6 0.000174961 0.001083092 -0.000898558 4 6 0.000211489 -0.000101883 -0.000348717 5 1 -0.000430796 0.000289685 -0.000262559 6 6 0.000238461 -0.000014625 -0.000110135 7 1 -0.000112058 -0.000055238 0.000133735 8 6 -0.000317702 -0.000157207 0.000092538 9 1 0.000001408 -0.000067746 -0.000027630 10 6 0.000286093 0.000762987 0.000053572 11 6 -0.000024879 -0.000119343 -0.000189435 12 1 0.000066455 -0.000069208 0.000143791 13 6 0.000255326 0.000066463 -0.000063537 14 1 0.000084460 -0.000087202 -0.000122222 15 6 0.000282039 -0.000360473 -0.000565429 16 1 0.000079144 0.000013263 0.000200767 17 6 -0.000393093 0.000962825 0.002286185 18 6 0.000044494 -0.000473499 0.000555072 19 6 0.001094217 0.000947364 0.000778597 20 6 0.000025521 0.000816097 0.000376773 21 6 -0.000488306 -0.001153473 -0.000574111 22 1 0.000015420 0.000480553 -0.000131862 23 1 0.000057081 -0.000450654 0.000420164 24 1 0.000293979 -0.000098281 0.000199289 25 6 -0.000560193 -0.000624483 -0.000191634 26 1 0.000102586 0.000026774 -0.000041192 27 1 -0.000129310 0.000142853 -0.000227516 28 1 -0.000175995 -0.000279851 -0.000028254 29 6 -0.000146748 -0.000015525 0.000242197 30 1 -0.000226155 0.000281011 0.000420195 31 1 0.000030758 0.000264868 0.000014367 32 1 0.000029378 0.000150736 0.000255003 33 6 0.000840224 0.001039167 -0.000423944 34 6 -0.000616304 0.000176275 -0.000247967 35 6 0.000034455 -0.000582209 0.000054416 36 1 -0.000134868 0.000059379 0.000084651 37 6 0.000413214 0.000305006 0.000167099 38 1 -0.000069073 0.000022841 0.000108824 39 6 -0.000379135 0.000300350 0.000159256 40 1 -0.000029805 0.000131543 0.000079397 41 6 0.000822438 -0.000389053 -0.000742856 42 6 0.000587507 0.000022219 0.000553186 43 1 -0.000347023 -0.000194864 0.000291729 44 1 -0.000101295 0.000111462 -0.000210345 45 1 0.000404468 0.000020808 -0.000038998 46 6 -0.002064982 0.000133267 0.000175808 47 1 0.000007698 0.000059321 0.000035946 48 1 -0.000378116 -0.000357663 0.000334194 49 1 -0.000571493 -0.000284270 0.000047240 50 6 -0.003143990 -0.000697876 0.000009876 51 53 -0.000176622 -0.000120280 0.000783190 52 53 0.000309707 0.000974898 0.000086408 53 53 0.001697779 0.000231792 0.000751240 54 53 -0.000691388 -0.000331444 -0.000112964 55 7 -0.001552415 -0.001486392 -0.000585079 56 7 -0.000650272 -0.000030918 -0.000827070 57 7 0.001325368 -0.001372005 -0.003585610 58 7 0.001895791 0.002352199 0.003197205 59 6 0.001284811 -0.000549870 0.000087905 60 1 -0.000234071 -0.000507646 0.000229845 61 1 0.000530843 -0.000395914 0.000123326 62 1 0.001331956 -0.000308079 -0.000164390 63 6 -0.002279273 0.001487172 -0.000287347 64 6 -0.000655291 -0.003191397 0.000569068 65 6 -0.000997715 -0.000624801 -0.000104248 66 6 0.000514144 0.000600199 -0.000652542 67 1 -0.000031353 0.000242531 -0.000107720 68 6 -0.000557465 0.000844727 0.000573419 69 1 -0.000076460 0.000140702 -0.000027565 70 6 0.000130394 -0.001108197 0.000140421 71 1 0.000051725 -0.000047312 0.000024305 72 6 0.001715722 0.000039114 -0.001174281 73 6 -0.000820301 -0.000177880 0.000120246 74 1 0.000541907 0.000460291 -0.000744791 75 1 -0.000006849 -0.000098787 -0.000484550 76 1 -0.000388898 0.000175990 0.000204762 77 1 0.000305039 0.000559065 -0.000221305 78 1 0.001693594 0.000908630 -0.000478894 79 1 0.000142954 0.000089830 0.000255448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003585610 RMS 0.000737376 Leave Link 716 at Sun Oct 29 09:43:07 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011628660 RMS 0.001476580 Search for a local minimum. Step number 57 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14766D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 53 57 55 DE= 2.48D-04 DEPred=-1.12D-02 R=-2.21D-02 Trust test=-2.21D-02 RLast= 1.42D+00 DXMaxT set to 2.52D-01 ITU= -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46715. Iteration 1 RMS(Cart)= 0.10234036 RMS(Int)= 0.00233709 Iteration 2 RMS(Cart)= 0.00542691 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00007459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007459 ITry= 1 IFail=0 DXMaxC= 4.82D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75731 0.00042 -0.00246 0.00000 -0.00246 4.75485 R2 4.74302 -0.00085 -0.00050 0.00000 -0.00050 4.74252 R3 3.63900 0.00070 -0.00372 0.00000 -0.00372 3.63528 R4 3.61573 -0.00076 -0.00218 0.00000 -0.00219 3.61354 R5 4.73845 0.00013 -0.00215 0.00000 -0.00215 4.73630 R6 4.76248 0.00047 -0.00358 0.00000 -0.00358 4.75891 R7 3.64536 -0.00073 0.01146 0.00000 0.01134 3.65671 R8 3.61424 -0.00073 0.00012 0.00000 0.00028 3.61452 R9 2.62155 -0.00070 0.00023 0.00000 0.00022 2.62177 R10 2.71424 -0.00557 -0.00244 0.00000 -0.00244 2.71180 R11 2.69063 -0.00027 -0.00197 0.00000 -0.00197 2.68866 R12 2.04814 -0.00055 -0.00074 0.00000 -0.00074 2.04740 R13 2.65590 0.00154 -0.00057 0.00000 -0.00057 2.65533 R14 2.05071 -0.00011 -0.00014 0.00000 -0.00014 2.05057 R15 2.58952 0.00236 0.00092 0.00000 0.00092 2.59044 R16 2.05164 -0.00007 -0.00012 0.00000 -0.00012 2.05151 R17 2.68180 0.00039 -0.00122 0.00000 -0.00121 2.68059 R18 2.67976 0.00021 0.00009 0.00000 0.00009 2.67985 R19 2.73278 -0.00308 -0.00028 0.00000 -0.00027 2.73252 R20 2.05191 -0.00006 -0.00011 0.00000 -0.00011 2.05179 R21 2.59076 0.00218 -0.00030 0.00000 -0.00030 2.59046 R22 2.05064 -0.00012 -0.00016 0.00000 -0.00016 2.05048 R23 2.65589 0.00183 0.00037 0.00000 0.00037 2.65626 R24 2.04771 -0.00009 0.00013 0.00000 0.00013 2.04784 R25 2.62176 -0.00104 -0.00044 0.00000 -0.00045 2.62131 R26 2.71085 -0.00434 0.00013 0.00000 0.00013 2.71099 R27 2.69551 0.00138 0.00097 0.00000 0.00097 2.69648 R28 2.91730 -0.00102 -0.00113 0.00000 -0.00113 2.91617 R29 2.58421 -0.00180 -0.00183 0.00000 -0.00182 2.58238 R30 2.53721 -0.00121 0.00066 0.00000 0.00067 2.53788 R31 2.92099 0.00106 0.00254 0.00000 0.00254 2.92353 R32 2.92206 -0.00096 -0.00234 0.00000 -0.00234 2.91972 R33 2.91553 0.00028 0.00003 0.00000 0.00003 2.91556 R34 2.06010 -0.00029 -0.00139 0.00000 -0.00139 2.05871 R35 2.05602 0.00038 -0.00023 0.00000 -0.00023 2.05579 R36 2.06682 -0.00020 -0.00022 0.00000 -0.00022 2.06661 R37 2.06801 0.00006 0.00006 0.00000 0.00006 2.06807 R38 2.06121 -0.00025 0.00030 0.00000 0.00030 2.06151 R39 2.06195 -0.00026 -0.00024 0.00000 -0.00024 2.06171 R40 2.05731 0.00040 0.00030 0.00000 0.00030 2.05761 R41 2.06219 -0.00012 -0.00009 0.00000 -0.00009 2.06211 R42 2.06617 -0.00024 -0.00037 0.00000 -0.00037 2.06579 R43 2.66540 -0.00019 0.00027 0.00000 0.00027 2.66567 R44 2.65751 0.00077 0.00006 0.00000 0.00006 2.65757 R45 2.69788 -0.00156 -0.00171 0.00000 -0.00171 2.69617 R46 2.64276 0.00011 -0.00090 0.00000 -0.00090 2.64186 R47 2.85055 0.00040 0.00004 0.00000 0.00004 2.85058 R48 2.05272 -0.00011 -0.00021 0.00000 -0.00021 2.05251 R49 2.63211 -0.00012 0.00043 0.00000 0.00043 2.63253 R50 2.05184 -0.00009 -0.00011 0.00000 -0.00011 2.05173 R51 2.62932 0.00046 -0.00036 0.00000 -0.00036 2.62896 R52 2.05294 -0.00014 -0.00002 0.00000 -0.00002 2.05292 R53 2.64453 -0.00054 0.00023 0.00000 0.00023 2.64476 R54 2.84103 0.00298 0.00340 0.00000 0.00340 2.84442 R55 2.06810 -0.00030 -0.00045 0.00000 -0.00045 2.06765 R56 2.06506 -0.00016 -0.00034 0.00000 -0.00034 2.06472 R57 2.06443 -0.00024 0.00086 0.00000 0.00086 2.06529 R58 2.06526 -0.00007 0.00046 0.00000 0.00046 2.06573 R59 2.06043 -0.00014 -0.00186 0.00000 -0.00186 2.05857 R60 2.06884 0.00033 0.00028 0.00000 0.00028 2.06912 R61 2.54728 0.00152 0.00379 0.00000 0.00367 2.55095 R62 2.53725 -0.00186 -0.00662 0.00000 -0.00657 2.53067 R63 2.82434 -0.00024 0.00066 0.00000 0.00066 2.82500 R64 2.68744 -0.00114 0.00210 0.00000 0.00210 2.68954 R65 2.06572 -0.00026 -0.00100 0.00000 -0.00100 2.06473 R66 2.06268 0.00042 -0.00164 0.00000 -0.00164 2.06104 R67 2.05663 -0.00032 0.00163 0.00000 0.00163 2.05827 R68 2.66273 0.00108 -0.00012 0.00000 -0.00012 2.66260 R69 2.67251 -0.00199 -0.00273 0.00000 -0.00273 2.66978 R70 2.84461 0.00084 0.00061 0.00000 0.00061 2.84522 R71 2.64161 -0.00092 0.00025 0.00000 0.00025 2.64186 R72 2.06621 -0.00047 -0.00038 0.00000 -0.00038 2.06583 R73 2.05316 0.00192 0.00208 0.00000 0.00208 2.05525 R74 2.07151 -0.00030 -0.00058 0.00000 -0.00058 2.07093 R75 2.05291 -0.00024 -0.00027 0.00000 -0.00027 2.05264 R76 2.63021 0.00086 0.00024 0.00000 0.00024 2.63044 R77 2.05178 -0.00007 -0.00009 0.00000 -0.00009 2.05168 R78 2.62820 -0.00058 0.00026 0.00000 0.00026 2.62846 R79 2.05337 -0.00004 -0.00025 0.00000 -0.00025 2.05312 R80 2.64483 0.00045 -0.00034 0.00000 -0.00034 2.64449 R81 2.85386 0.00056 -0.00019 0.00000 -0.00019 2.85367 R82 2.07116 -0.00025 0.00021 0.00000 0.00021 2.07137 R83 2.06649 0.00002 -0.00067 0.00000 -0.00067 2.06583 R84 2.06223 -0.00019 0.00070 0.00000 0.00070 2.06293 A1 1.95464 -0.00110 0.00650 0.00000 0.00648 1.96112 A2 1.93096 0.00153 0.00308 0.00000 0.00309 1.93405 A3 2.06776 0.00234 0.00540 0.00000 0.00541 2.07317 A4 2.17623 -0.00077 -0.00546 0.00000 -0.00542 2.17081 A5 2.01540 -0.00081 -0.01239 0.00000 -0.01237 2.00303 A6 1.22180 -0.00065 0.00007 0.00000 0.00008 1.22188 A7 1.95366 0.00119 0.00889 0.00000 0.00876 1.96242 A8 2.15479 -0.00246 0.00603 0.00000 0.00636 2.16115 A9 2.12165 -0.00092 -0.03678 0.00000 -0.03688 2.08477 A10 1.95586 0.00139 -0.00770 0.00000 -0.00780 1.94806 A11 1.94402 0.00041 0.02823 0.00000 0.02813 1.97215 A12 1.22775 -0.00003 -0.00141 0.00000 -0.00153 1.22621 A13 2.09161 0.00087 0.00057 0.00000 0.00061 2.09222 A14 2.02589 0.01069 0.00525 0.00000 0.00531 2.03120 A15 2.16351 -0.01163 -0.00720 0.00000 -0.00714 2.15637 A16 2.06165 0.00120 0.00041 0.00000 0.00042 2.06208 A17 2.14046 -0.00238 -0.00130 0.00000 -0.00131 2.13915 A18 2.08080 0.00116 0.00070 0.00000 0.00072 2.08152 A19 2.09014 -0.00024 0.00012 0.00000 0.00012 2.09026 A20 2.07895 0.00048 0.00057 0.00000 0.00058 2.07953 A21 2.11391 -0.00025 -0.00087 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0.01561 0.00000 0.01550 -0.02088 D166 1.20723 0.00138 0.19439 0.00000 0.19436 1.40159 D167 -0.83169 0.00078 0.17155 0.00000 0.17165 -0.66004 D168 -2.96306 0.00190 0.18084 0.00000 0.18091 -2.78216 D169 -1.86867 -0.00046 0.16253 0.00000 0.16241 -1.70626 D170 2.37560 -0.00107 0.13969 0.00000 0.13970 2.51530 D171 0.24423 0.00006 0.14897 0.00000 0.14895 0.39318 D172 1.27001 0.00055 0.04885 0.00000 0.04880 1.31881 D173 -1.80063 0.00049 0.03788 0.00000 0.03781 -1.76282 D174 -2.18984 0.00216 0.08754 0.00000 0.08761 -2.10222 D175 1.02271 0.00211 0.07657 0.00000 0.07662 1.09933 D176 -0.07739 -0.00002 -0.00262 0.00000 -0.00256 -0.07995 D177 3.11512 -0.00030 -0.00391 0.00000 -0.00385 3.11127 D178 2.99341 -0.00001 0.00794 0.00000 0.00792 3.00133 D179 -0.09726 -0.00029 0.00664 0.00000 0.00662 -0.09064 D180 -3.12155 0.00040 0.00345 0.00000 0.00351 -3.11805 D181 0.06406 0.00079 0.00218 0.00000 0.00222 0.06628 D182 0.09272 0.00041 -0.00788 0.00000 -0.00787 0.08485 D183 -3.00486 0.00080 -0.00915 0.00000 -0.00915 -3.01401 D184 2.82141 -0.00024 -0.04025 0.00000 -0.04025 2.78116 D185 0.71007 -0.00026 -0.04172 0.00000 -0.04171 0.66836 D186 -1.38435 -0.00013 -0.03884 0.00000 -0.03883 -1.42319 D187 -0.37144 -0.00003 -0.03911 0.00000 -0.03912 -0.41056 D188 -2.48278 -0.00005 -0.04058 0.00000 -0.04058 -2.52336 D189 1.70599 0.00008 -0.03770 0.00000 -0.03770 1.66828 D190 -3.11458 0.00003 -0.00070 0.00000 -0.00070 -3.11529 D191 0.03552 -0.00006 -0.00165 0.00000 -0.00164 0.03388 D192 0.07653 -0.00014 -0.00184 0.00000 -0.00183 0.07470 D193 -3.05655 -0.00023 -0.00279 0.00000 -0.00277 -3.05932 D194 -3.13835 0.00001 -0.00049 0.00000 -0.00050 -3.13885 D195 0.02953 0.00019 -0.00215 0.00000 -0.00216 0.02736 D196 0.01185 -0.00008 -0.00145 0.00000 -0.00144 0.01041 D197 -3.10345 0.00009 -0.00311 0.00000 -0.00311 -3.10656 D198 3.08755 -0.00026 0.00382 0.00000 0.00382 3.09137 D199 -0.03410 -0.00008 0.00077 0.00000 0.00076 -0.03334 D200 -0.02774 -0.00009 0.00214 0.00000 0.00214 -0.02560 D201 3.13380 0.00010 -0.00091 0.00000 -0.00092 3.13288 D202 -0.02635 -0.00021 0.00426 0.00000 0.00428 -0.02207 D203 3.07336 -0.00060 0.00519 0.00000 0.00521 3.07857 D204 3.13492 -0.00002 0.00126 0.00000 0.00127 3.13619 D205 -0.04856 -0.00041 0.00219 0.00000 0.00220 -0.04635 D206 -1.82303 0.00029 0.11128 0.00000 0.11128 -1.71175 D207 2.39876 -0.00038 0.10455 0.00000 0.10457 2.50333 D208 0.31469 0.00005 0.10342 0.00000 0.10343 0.41811 D209 1.36257 0.00070 0.11017 0.00000 0.11015 1.47272 D210 -0.69883 0.00003 0.10343 0.00000 0.10344 -0.59539 D211 -2.78291 0.00046 0.10230 0.00000 0.10230 -2.68060 Item Value Threshold Converged? Maximum Force 0.011629 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.482289 0.001800 NO RMS Displacement 0.102420 0.001200 NO Predicted change in Energy=-9.177449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:43:07 2023, MaxMem= 1073741824 cpu: 1.1 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.71D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.229653 -0.100921 -1.038359 2 13 0 2.621795 0.010098 0.905373 3 6 0 -1.250225 2.485009 0.131312 4 6 0 -2.407553 3.241820 0.243810 5 1 0 -3.346133 2.721416 0.392414 6 6 0 -2.408731 4.642710 0.134604 7 1 0 -3.338124 5.191106 0.248455 8 6 0 -1.234633 5.291377 -0.147916 9 1 0 -1.205592 6.371140 -0.256669 10 6 0 -0.032835 4.562550 -0.339360 11 6 0 1.138511 5.275567 -0.700755 12 1 0 1.073019 6.354565 -0.802509 13 6 0 2.319988 4.618012 -0.926285 14 1 0 3.217204 5.158390 -1.209767 15 6 0 2.367453 3.222173 -0.767588 16 1 0 3.309234 2.704560 -0.907105 17 6 0 1.257639 2.478004 -0.395190 18 6 0 -0.006016 3.124760 -0.187985 19 6 0 -2.140424 0.505092 1.241108 20 6 0 -2.073074 0.929340 2.723287 21 6 0 -1.938080 -0.313954 3.634008 22 1 0 -1.099002 -0.944407 3.341918 23 1 0 -2.845410 -0.913909 3.650889 24 1 0 -1.746334 0.036662 4.651980 25 6 0 -3.356778 1.673414 3.154138 26 1 0 -3.245957 1.961578 4.204059 27 1 0 -4.233622 1.028679 3.079729 28 1 0 -3.524198 2.582405 2.574473 29 6 0 -0.849259 1.831753 2.984650 30 1 0 -0.970113 2.831923 2.571579 31 1 0 0.062233 1.392132 2.576389 32 1 0 -0.716521 1.929115 4.065356 33 6 0 -3.713184 -1.450662 1.361005 34 6 0 -5.088685 -1.155813 1.465372 35 6 0 -5.920573 -2.088121 2.092427 36 1 0 -6.979231 -1.865880 2.190179 37 6 0 -5.414191 -3.294202 2.571598 38 1 0 -6.072717 -4.004999 3.061416 39 6 0 -4.066632 -3.594100 2.399712 40 1 0 -3.672000 -4.544346 2.748237 41 6 0 -3.196884 -2.690184 1.779069 42 6 0 -5.673210 0.103782 0.876122 43 1 0 -5.360944 1.007477 1.408099 44 1 0 -6.764708 0.064890 0.906185 45 1 0 -5.370171 0.232168 -0.166049 46 6 0 -1.756097 -3.069984 1.565703 47 1 0 -1.401533 -3.725447 2.365451 48 1 0 -1.094528 -2.205618 1.522437 49 1 0 -1.640046 -3.605672 0.617839 50 6 0 1.862217 0.317730 -1.272986 51 53 0 -3.717096 1.187206 -2.606568 52 53 0 -1.054444 -2.000943 -2.181628 53 53 0 1.797296 -1.356912 2.837532 54 53 0 4.779525 1.201339 1.422095 55 7 0 -1.403932 1.074811 0.240894 56 7 0 -2.868358 -0.496084 0.720172 57 7 0 1.471964 1.077279 -0.227504 58 7 0 2.581620 -0.732378 -0.856904 59 6 0 1.546885 0.660602 -2.693483 60 1 0 2.246777 1.417432 -3.055627 61 1 0 0.543165 1.082122 -2.759815 62 1 0 1.622539 -0.224512 -3.323705 63 6 0 3.155263 -1.725156 -1.700081 64 6 0 2.770452 -3.068746 -1.521372 65 6 0 1.853499 -3.492955 -0.405058 66 6 0 3.308354 -4.035713 -2.375813 67 1 0 2.995638 -5.069220 -2.257797 68 6 0 4.234816 -3.696031 -3.357580 69 1 0 4.640006 -4.460113 -4.013898 70 6 0 4.660357 -2.376870 -3.473287 71 1 0 5.417747 -2.111960 -4.205806 72 6 0 4.144576 -1.373462 -2.645356 73 6 0 4.705065 0.023885 -2.762279 74 1 0 4.226569 0.596855 -3.564918 75 1 0 5.770549 -0.023154 -3.002261 76 1 0 4.601282 0.586173 -1.832346 77 1 0 1.389125 -4.455868 -0.633577 78 1 0 1.062983 -2.768830 -0.221814 79 1 0 2.413955 -3.607891 0.529636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0539830 0.0339774 0.0331598 Leave Link 202 at Sun Oct 29 09:43:07 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5563.5750833936 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2619770662 Hartrees. Nuclear repulsion after empirical dispersion term = 5563.3131063274 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:43:07 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29532 LenP2D= 86349. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.17D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 771 772 776 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:43:10 2023, MaxMem= 1073741824 cpu: 24.3 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:43:11 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999679 0.024627 -0.004809 0.003606 Ang= 2.91 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.030630 0.004656 -0.002433 Ang= -3.56 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.33D-01 Max alpha theta= 5.748 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 09:43:12 2023, MaxMem= 1073741824 cpu: 9.8 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28443910485 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28443910485 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 50.757 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=7.44D-03 OVMax= 2.28D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -2029.28449775695 Delta-E= -0.000058652100 Rises=F Damp=F DIIS: error= 7.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28449775695 IErMin= 2 ErrMin= 7.18D-05 ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 1.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01 0.949D+00 Coeff: 0.506D-01 0.949D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.22D-03 DE=-5.87D-05 OVMax= 1.40D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.01D+00 E= -2029.28449716082 Delta-E= 0.000000596133 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28449775695 IErMin= 2 ErrMin= 7.18D-05 ErrMax= 7.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.574D+00 0.442D+00 Coeff: -0.163D-01 0.574D+00 0.442D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=9.41D-04 DE= 5.96D-07 OVMax= 1.06D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28434871092 Delta-E= 0.000148449901 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28434871092 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 2.98D-05 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= 0.157 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=9.41D-04 DE= 1.48D-04 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2029.28437269278 Delta-E= -0.000023981865 Rises=F Damp=F DIIS: error= 8.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28437269278 IErMin= 2 ErrMin= 8.13D-05 ErrMax= 8.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 2.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D+00 0.821D+00 Coeff: 0.179D+00 0.821D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=7.18D-04 DE=-2.40D-05 OVMax= 2.30D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.45D-06 CP: 1.00D+00 1.01D+00 E= -2029.28435960822 Delta-E= 0.000013084564 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28437269278 IErMin= 2 ErrMin= 8.13D-05 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 5.02D-06 IDIUse=3 WtCom= 4.47D-01 WtEn= 5.53D-01 Coeff-Com: -0.222D-02 0.650D+00 0.352D+00 Coeff-En: 0.000D+00 0.708D+00 0.292D+00 Coeff: -0.991D-03 0.682D+00 0.319D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=4.36D-04 DE= 1.31D-05 OVMax= 1.36D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.72D-07 CP: 1.00D+00 1.01D+00 4.32D-01 E= -2029.28437783762 Delta-E= -0.000018229401 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28437783762 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 5.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.436D+00 0.196D+00 0.372D+00 Coeff: -0.382D-02 0.436D+00 0.196D+00 0.372D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=5.99D-05 DE=-1.82D-05 OVMax= 1.61D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.01D+00 3.56D-01 5.03D-01 E= -2029.28437821996 Delta-E= -0.000000382345 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28437821996 IErMin= 5 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 3.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.238D+00 0.104D+00 0.235D+00 0.425D+00 Coeff: -0.228D-02 0.238D+00 0.104D+00 0.235D+00 0.425D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.39D-05 DE=-3.82D-07 OVMax= 2.24D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.01D+00 3.57D-01 4.96D-01 6.81D-01 E= -2029.28437822690 Delta-E= -0.000000006934 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28437822690 IErMin= 6 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 6.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-03 0.971D-01 0.418D-01 0.996D-01 0.227D+00 0.535D+00 Coeff: -0.951D-03 0.971D-01 0.418D-01 0.996D-01 0.227D+00 0.535D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.77D-06 DE=-6.93D-09 OVMax= 4.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.00D-08 CP: 1.00D+00 1.01D+00 3.57D-01 4.95D-01 6.93D-01 CP: 9.05D-01 E= -2029.28437822709 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28437822709 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.118D-01 0.477D-02 0.142D-01 0.564D-01 0.349D+00 Coeff-Com: 0.564D+00 Coeff: -0.128D-03 0.118D-01 0.477D-02 0.142D-01 0.564D-01 0.349D+00 Coeff: 0.564D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.34D-06 DE=-1.96D-10 OVMax= 1.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.29D-09 CP: 1.00D+00 1.01D+00 3.57D-01 4.97D-01 7.03D-01 CP: 9.21D-01 6.97D-01 E= -2029.28437822720 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28437822720 IErMin= 8 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.933D-05-0.171D-02-0.921D-03-0.429D-03 0.138D-01 0.162D+00 Coeff-Com: 0.337D+00 0.490D+00 Coeff: 0.933D-05-0.171D-02-0.921D-03-0.429D-03 0.138D-01 0.162D+00 Coeff: 0.337D+00 0.490D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=3.89D-07 DE=-1.06D-10 OVMax= 6.02D-07 SCF Done: E(RB3LYP) = -2029.28437823 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0225 KE= 1.984596644593D+03 PE=-1.584237481021D+04 EE= 6.265180681064D+03 Leave Link 502 at Sun Oct 29 09:46:52 2023, MaxMem= 1073741824 cpu: 1754.3 elap: 219.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29532 LenP2D= 86349. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:46:54 2023, MaxMem= 1073741824 cpu: 15.8 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:46:54 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:48:25 2023, MaxMem= 1073741824 cpu: 728.5 elap: 91.2 (Enter /opt/g16/l716.exe) Dipole =-7.80519559D-01 8.92963001D-01 1.12852083D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000322288 -0.000567553 0.000258249 2 13 -0.000089289 0.000083193 0.000097531 3 6 0.000187916 0.000724192 -0.000344442 4 6 -0.000011752 -0.000221141 -0.000279743 5 1 -0.000154579 0.000151452 -0.000222273 6 6 0.000043309 0.000162643 -0.000042999 7 1 -0.000036518 -0.000048494 0.000049550 8 6 0.000053068 -0.000094179 0.000052765 9 1 -0.000019042 -0.000023095 -0.000014354 10 6 -0.000077404 0.000373373 -0.000005805 11 6 0.000192891 -0.000034749 -0.000081525 12 1 0.000034980 -0.000028428 0.000071743 13 6 -0.000033816 -0.000141720 -0.000121223 14 1 0.000035956 -0.000032609 -0.000041158 15 6 0.000149929 -0.000060503 -0.000328260 16 1 0.000058258 -0.000021480 0.000059814 17 6 0.000402256 0.000541214 0.001640260 18 6 -0.000153635 -0.000186956 0.000271291 19 6 0.000892720 0.000620803 0.000717154 20 6 -0.000318412 -0.000044803 -0.000086125 21 6 -0.000146791 -0.000517681 -0.000121575 22 1 0.000290087 0.000350082 -0.000127579 23 1 0.000171646 -0.000355881 0.000278836 24 1 0.000176602 -0.000087909 0.000089737 25 6 -0.000049364 -0.000298770 -0.000026054 26 1 -0.000000403 0.000003268 -0.000023424 27 1 -0.000230505 0.000063812 -0.000219806 28 1 -0.000094770 -0.000103638 0.000053832 29 6 -0.000055206 0.000082572 0.000287616 30 1 -0.000135152 0.000192208 0.000232053 31 1 0.000032458 0.000044128 -0.000000322 32 1 -0.000006868 0.000119020 0.000119943 33 6 0.000646195 0.000534202 -0.000116744 34 6 -0.000587244 0.000110521 -0.000044394 35 6 0.000023077 -0.000375307 0.000119032 36 1 -0.000061317 0.000045794 0.000042634 37 6 0.000248045 0.000146118 0.000094447 38 1 -0.000031025 0.000000125 0.000079591 39 6 -0.000183701 0.000136051 0.000090680 40 1 -0.000034122 0.000060225 0.000039862 41 6 0.000295583 -0.000167653 -0.000627148 42 6 0.000527371 0.000070897 0.000266105 43 1 -0.000260765 -0.000211137 0.000431585 44 1 -0.000028441 0.000077438 -0.000187626 45 1 0.000290609 -0.000046966 0.000046750 46 6 -0.001049704 0.000107418 0.000397466 47 1 -0.000001110 0.000126140 -0.000029050 48 1 -0.000229901 -0.000276931 0.000144825 49 1 -0.000309557 -0.000213609 0.000071790 50 6 -0.000584668 0.000475433 0.000217987 51 53 -0.000075499 -0.000104673 0.000477670 52 53 0.000430116 0.000925286 0.000542421 53 53 0.000454843 0.000223941 0.000182175 54 53 -0.000443823 -0.000309096 -0.000066726 55 7 -0.000791618 -0.000709409 -0.000497181 56 7 -0.000494978 0.000511049 -0.001257847 57 7 -0.000376857 -0.000938615 -0.002777710 58 7 0.000413795 0.000551636 0.001707024 59 6 -0.000141956 -0.001137438 0.000247339 60 1 0.000216419 0.000115231 -0.000294497 61 1 0.000375295 -0.000011946 -0.000097474 62 1 0.000203628 -0.000121599 0.000074648 63 6 -0.000990366 0.000823666 -0.000176411 64 6 -0.000313924 -0.001912119 0.000348050 65 6 -0.000566058 -0.000329053 -0.000399778 66 6 0.000435570 0.000320556 -0.000472177 67 1 -0.000027459 0.000085918 -0.000074864 68 6 -0.000327951 0.000601836 0.000300844 69 1 -0.000049772 0.000035912 -0.000051947 70 6 0.000007204 -0.000716920 0.000161353 71 1 0.000019984 -0.000007209 0.000005716 72 6 0.000937683 0.000215015 -0.000610837 73 6 -0.000002658 0.000038854 0.000196524 74 1 0.000266046 -0.000111312 -0.000122065 75 1 -0.000002599 -0.000026873 -0.000222764 76 1 0.000077416 0.000109728 -0.000013311 77 1 0.000210717 0.000325883 -0.000130212 78 1 0.000447484 0.000347150 -0.000346861 79 1 0.000009132 -0.000036527 0.000137405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777710 RMS 0.000423547 Leave Link 716 at Sun Oct 29 09:48:26 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508421 RMS 0.000694137 Search for a local minimum. Step number 58 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69414D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 54 55 58 ITU= 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00084 0.00212 0.00267 0.00309 Eigenvalues --- 0.00327 0.00381 0.00452 0.00724 0.00988 Eigenvalues --- 0.01038 0.01329 0.01476 0.01484 0.01533 Eigenvalues --- 0.01549 0.01563 0.01627 0.01648 0.01660 Eigenvalues --- 0.01738 0.01788 0.01814 0.01853 0.01913 Eigenvalues --- 0.01940 0.01964 0.01992 0.02021 0.02043 Eigenvalues --- 0.02069 0.02086 0.02102 0.02105 0.02108 Eigenvalues --- 0.02126 0.02127 0.02140 0.02147 0.02154 Eigenvalues --- 0.02155 0.02172 0.02235 0.02254 0.02320 Eigenvalues --- 0.02336 0.02390 0.02873 0.03193 0.04074 Eigenvalues --- 0.04282 0.04624 0.05192 0.05244 0.05263 Eigenvalues --- 0.05375 0.05563 0.05766 0.05790 0.05849 Eigenvalues --- 0.05998 0.06087 0.06327 0.06928 0.07093 Eigenvalues --- 0.07141 0.07171 0.07312 0.07382 0.07404 Eigenvalues --- 0.07466 0.07534 0.07625 0.08049 0.08565 Eigenvalues --- 0.08864 0.08906 0.09047 0.09114 0.11201 Eigenvalues --- 0.11588 0.13016 0.13371 0.13985 0.14825 Eigenvalues --- 0.15316 0.15495 0.15758 0.15807 0.15874 Eigenvalues --- 0.15950 0.15974 0.15981 0.15990 0.15991 Eigenvalues --- 0.15994 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16007 0.16011 0.16013 0.16018 Eigenvalues --- 0.16030 0.16034 0.16048 0.16071 0.16098 Eigenvalues --- 0.16116 0.16117 0.16157 0.16166 0.16346 Eigenvalues --- 0.16387 0.16495 0.16925 0.18611 0.19071 Eigenvalues --- 0.19804 0.20241 0.20662 0.22058 0.22079 Eigenvalues --- 0.22136 0.22201 0.23021 0.23447 0.23508 Eigenvalues --- 0.23645 0.23844 0.24012 0.24560 0.24878 Eigenvalues --- 0.24996 0.25078 0.25133 0.25221 0.25632 Eigenvalues --- 0.25790 0.26425 0.27516 0.28200 0.29015 Eigenvalues --- 0.29090 0.29487 0.30893 0.31727 0.32168 Eigenvalues --- 0.32569 0.32719 0.32911 0.32984 0.33101 Eigenvalues --- 0.33201 0.33327 0.33406 0.33472 0.33582 Eigenvalues --- 0.33668 0.33763 0.33842 0.33885 0.33940 Eigenvalues --- 0.33958 0.33985 0.34001 0.34011 0.34042 Eigenvalues --- 0.34062 0.34077 0.34157 0.34206 0.34448 Eigenvalues --- 0.34627 0.34695 0.34805 0.34819 0.34820 Eigenvalues --- 0.34823 0.34930 0.34935 0.34946 0.34976 Eigenvalues --- 0.34996 0.35050 0.35080 0.35363 0.35384 Eigenvalues --- 0.36184 0.36863 0.37394 0.38139 0.38733 Eigenvalues --- 0.39722 0.40348 0.40398 0.40538 0.40943 Eigenvalues --- 0.41297 0.41438 0.41909 0.42248 0.42521 Eigenvalues --- 0.42696 0.42881 0.43533 0.43965 0.45142 Eigenvalues --- 0.45260 0.45334 0.45444 0.45958 0.46282 Eigenvalues --- 0.46532 0.46578 0.47999 0.49887 0.50027 Eigenvalues --- 0.51508 0.57901 0.59689 0.72431 0.88396 Eigenvalues --- 2.65701 RFO step: Lambda=-2.26500679D-03 EMin= 1.89055611D-04 Quartic linear search produced a step of 0.01604. Iteration 1 RMS(Cart)= 0.29529176 RMS(Int)= 0.00714488 Iteration 2 RMS(Cart)= 0.03977947 RMS(Int)= 0.00032304 Iteration 3 RMS(Cart)= 0.00029429 RMS(Int)= 0.00030899 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00030899 ITry= 1 IFail=0 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75485 0.00025 0.00005 0.00471 0.00476 4.75960 R2 4.74252 -0.00070 0.00001 -0.00572 -0.00572 4.73680 R3 3.63528 0.00062 0.00007 0.02729 0.02735 3.66263 R4 3.61354 -0.00036 0.00004 -0.01761 -0.01749 3.59606 R5 4.73630 -0.00004 0.00004 -0.00165 -0.00161 4.73469 R6 4.75891 0.00022 0.00007 0.00343 0.00350 4.76240 R7 3.65671 -0.00034 -0.00021 -0.02831 -0.02787 3.62883 R8 3.61452 -0.00055 0.00000 -0.00675 -0.00752 3.60700 R9 2.62177 -0.00039 -0.00000 -0.00306 -0.00307 2.61870 R10 2.71180 -0.00189 0.00004 0.00098 0.00099 2.71279 R11 2.68866 -0.00032 0.00004 0.00474 0.00477 2.69343 R12 2.04740 -0.00023 0.00001 0.00055 0.00056 2.04796 R13 2.65533 0.00051 0.00001 0.00061 0.00063 2.65597 R14 2.05057 -0.00005 0.00000 -0.00036 -0.00035 2.05021 R15 2.59044 0.00069 -0.00002 -0.00022 -0.00020 2.59023 R16 2.05151 -0.00002 0.00000 -0.00052 -0.00052 2.05099 R17 2.68059 0.00028 0.00002 0.00339 0.00343 2.68401 R18 2.67985 -0.00013 -0.00000 -0.00050 -0.00051 2.67934 R19 2.73252 -0.00088 0.00001 0.00161 0.00157 2.73408 R20 2.05179 -0.00002 0.00000 -0.00053 -0.00053 2.05127 R21 2.59046 0.00077 0.00001 0.00250 0.00253 2.59299 R22 2.05048 -0.00005 0.00000 -0.00036 -0.00036 2.05011 R23 2.65626 0.00049 -0.00001 -0.00113 -0.00111 2.65515 R24 2.04784 -0.00004 -0.00000 0.00070 0.00070 2.04854 R25 2.62131 -0.00041 0.00001 0.00180 0.00181 2.62312 R26 2.71099 -0.00098 -0.00000 -0.00354 -0.00357 2.70742 R27 2.69648 0.00147 -0.00002 -0.00119 -0.00121 2.69527 R28 2.91617 -0.00063 0.00002 0.00600 0.00602 2.92219 R29 2.58238 -0.00068 0.00003 -0.00058 -0.00061 2.58177 R30 2.53788 -0.00069 -0.00001 -0.00534 -0.00539 2.53249 R31 2.92353 0.00045 -0.00005 -0.00404 -0.00409 2.91945 R32 2.91972 -0.00045 0.00004 0.00305 0.00309 2.92281 R33 2.91556 0.00014 -0.00000 -0.00281 -0.00281 2.91275 R34 2.05871 -0.00045 0.00003 -0.00357 -0.00355 2.05516 R35 2.05579 0.00039 0.00000 -0.00105 -0.00105 2.05474 R36 2.06661 -0.00010 0.00000 0.00070 0.00071 2.06732 R37 2.06807 0.00002 -0.00000 -0.00068 -0.00068 2.06739 R38 2.06151 -0.00027 -0.00001 -0.00145 -0.00145 2.06006 R39 2.06171 -0.00007 0.00000 -0.00116 -0.00116 2.06056 R40 2.05761 0.00025 -0.00001 -0.00172 -0.00172 2.05589 R41 2.06211 -0.00005 0.00000 -0.00122 -0.00122 2.06088 R42 2.06579 -0.00012 0.00001 0.00110 0.00111 2.06690 R43 2.66567 -0.00004 -0.00000 -0.00723 -0.00723 2.65844 R44 2.65757 0.00046 -0.00000 0.00308 0.00308 2.66065 R45 2.69617 -0.00080 0.00003 -0.00244 -0.00241 2.69376 R46 2.64186 0.00012 0.00002 0.00287 0.00288 2.64474 R47 2.85058 0.00032 -0.00000 0.00232 0.00232 2.85291 R48 2.05251 -0.00005 0.00000 -0.00002 -0.00002 2.05249 R49 2.63253 -0.00006 -0.00001 -0.00109 -0.00110 2.63143 R50 2.05173 -0.00004 0.00000 -0.00039 -0.00038 2.05135 R51 2.62896 0.00023 0.00001 0.00264 0.00265 2.63161 R52 2.05292 -0.00006 0.00000 -0.00047 -0.00047 2.05244 R53 2.64476 -0.00028 -0.00000 -0.00296 -0.00296 2.64179 R54 2.84442 0.00157 -0.00006 0.00551 0.00545 2.84988 R55 2.06765 -0.00038 0.00001 -0.00102 -0.00101 2.06664 R56 2.06472 -0.00007 0.00001 0.00001 0.00002 2.06474 R57 2.06529 -0.00010 -0.00002 -0.00202 -0.00203 2.06325 R58 2.06573 -0.00006 -0.00001 -0.00133 -0.00133 2.06439 R59 2.05857 -0.00011 0.00003 0.00559 0.00562 2.06419 R60 2.06912 0.00025 -0.00001 -0.00107 -0.00107 2.06805 R61 2.55095 0.00083 -0.00007 -0.01287 -0.01231 2.53864 R62 2.53067 -0.00012 0.00012 0.00467 0.00433 2.53500 R63 2.82500 -0.00039 -0.00001 -0.00755 -0.00757 2.81744 R64 2.68954 -0.00070 -0.00004 -0.00846 -0.00850 2.68104 R65 2.06473 -0.00010 0.00002 0.00239 0.00241 2.06713 R66 2.06104 0.00031 0.00003 0.00296 0.00299 2.06403 R67 2.05827 0.00009 -0.00003 -0.00400 -0.00403 2.05424 R68 2.66260 0.00081 0.00000 0.00716 0.00714 2.66974 R69 2.66978 -0.00145 0.00005 0.00039 0.00042 2.67021 R70 2.84522 0.00040 -0.00001 0.00671 0.00670 2.85192 R71 2.64186 -0.00063 -0.00000 -0.00128 -0.00130 2.64056 R72 2.06583 -0.00026 0.00001 -0.00399 -0.00399 2.06185 R73 2.05525 0.00058 -0.00004 -0.00010 -0.00014 2.05510 R74 2.07093 -0.00013 0.00001 0.00135 0.00136 2.07229 R75 2.05264 -0.00009 0.00000 -0.00032 -0.00032 2.05233 R76 2.63044 0.00055 -0.00000 -0.00127 -0.00125 2.62919 R77 2.05168 -0.00003 0.00000 -0.00039 -0.00039 2.05130 R78 2.62846 -0.00030 -0.00000 -0.00017 -0.00015 2.62831 R79 2.05312 -0.00002 0.00000 0.00007 0.00008 2.05319 R80 2.64449 0.00033 0.00001 -0.00207 -0.00205 2.64244 R81 2.85367 -0.00010 0.00000 -0.00049 -0.00049 2.85319 R82 2.07137 -0.00008 -0.00000 0.00046 0.00046 2.07183 R83 2.06583 0.00000 0.00001 0.00070 0.00072 2.06654 R84 2.06293 0.00008 -0.00001 -0.00380 -0.00381 2.05912 A1 1.96112 -0.00122 -0.00012 -0.02315 -0.02335 1.93777 A2 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D107 -3.03997 -0.00026 0.00007 -0.00717 -0.00708 -3.04705 D108 1.09320 -0.00028 0.00007 -0.00522 -0.00514 1.08806 D109 1.27092 -0.00010 0.00013 -0.00798 -0.00784 1.26308 D110 -0.86550 0.00002 0.00009 -0.01585 -0.01575 -0.88125 D111 -2.93039 -0.00004 0.00011 -0.01014 -0.01003 -2.94042 D112 -2.90361 -0.00009 0.00018 0.00892 0.00910 -2.89452 D113 1.24315 0.00002 0.00013 0.00106 0.00118 1.24434 D114 -0.82174 -0.00004 0.00015 0.00677 0.00691 -0.81483 D115 -0.87880 -0.00017 0.00019 0.00563 0.00583 -0.87298 D116 -3.01523 -0.00005 0.00014 -0.00224 -0.00208 -3.01731 D117 1.20307 -0.00011 0.00016 0.00347 0.00364 1.20671 D118 0.08504 0.00026 0.00003 0.00125 0.00128 0.08632 D119 -3.01708 0.00045 -0.00004 0.00290 0.00287 -3.01421 D120 3.14154 -0.00002 0.00011 -0.00593 -0.00589 3.13564 D121 0.03941 0.00017 0.00004 -0.00429 -0.00430 0.03511 D122 -0.08409 -0.00024 -0.00004 -0.00065 -0.00068 -0.08477 D123 3.04598 -0.00039 -0.00009 0.00385 0.00376 3.04975 D124 -3.13865 -0.00016 -0.00013 0.00420 0.00401 -3.13463 D125 -0.00857 -0.00031 -0.00018 0.00871 0.00845 -0.00012 D126 -1.56718 0.00018 0.00005 0.03033 0.03044 -1.53674 D127 1.63038 0.00046 -0.00018 0.03429 0.03405 1.66444 D128 1.49017 0.00004 0.00013 0.02487 0.02506 1.51523 D129 -1.59546 0.00032 -0.00009 0.02882 0.02867 -1.56679 D130 3.12767 0.00001 -0.00001 -0.00044 -0.00046 3.12721 D131 -0.02926 -0.00011 0.00000 -0.00059 -0.00060 -0.02986 D132 -0.05280 -0.00015 0.00006 -0.00176 -0.00170 -0.05450 D133 3.07346 -0.00027 0.00008 -0.00191 -0.00185 3.07162 D134 -1.21500 0.00020 -0.00136 -0.00439 -0.00576 -1.22076 D135 2.96845 0.00013 -0.00130 -0.00309 -0.00440 2.96404 D136 0.87892 0.00017 -0.00129 -0.00018 -0.00148 0.87744 D137 1.96676 0.00040 -0.00144 -0.00268 -0.00412 1.96265 D138 -0.13297 0.00033 -0.00138 -0.00139 -0.00276 -0.13573 D139 -2.22250 0.00036 -0.00137 0.00152 0.00017 -2.22234 D140 3.13533 0.00010 -0.00001 -0.00183 -0.00184 3.13350 D141 -0.02542 -0.00003 -0.00003 -0.00067 -0.00069 -0.02611 D142 -0.02176 -0.00003 0.00000 -0.00198 -0.00199 -0.02375 D143 3.10067 -0.00015 -0.00001 -0.00082 -0.00084 3.09983 D144 -3.11362 0.00013 0.00003 0.00040 0.00041 -3.11320 D145 0.02640 0.00005 0.00002 0.00146 0.00149 0.02788 D146 0.00880 0.00001 0.00001 0.00155 0.00155 0.01035 D147 -3.13437 -0.00007 0.00001 0.00261 0.00263 -3.13174 D148 0.02751 0.00006 0.00001 -0.00110 -0.00110 0.02640 D149 -3.10286 0.00021 0.00007 -0.00541 -0.00539 -3.10824 D150 -3.11565 -0.00002 0.00000 -0.00005 -0.00004 -3.11569 D151 0.03717 0.00013 0.00006 -0.00436 -0.00432 0.03285 D152 2.59285 -0.00002 0.00178 0.04617 0.04794 2.64079 D153 0.47712 0.00001 0.00178 0.05032 0.05210 0.52923 D154 -1.60602 -0.00009 0.00181 0.04653 0.04833 -1.55769 D155 -0.56042 -0.00017 0.00172 0.05070 0.05242 -0.50800 D156 -2.67615 -0.00014 0.00173 0.05485 0.05658 -2.61957 D157 1.52390 -0.00024 0.00175 0.05106 0.05281 1.57670 D158 0.15208 0.00000 0.00021 0.04542 0.04593 0.19801 D159 2.63987 -0.00093 0.00094 0.15072 0.15056 2.79043 D160 -2.96032 -0.00026 0.00071 0.07987 0.08079 -2.87953 D161 -0.47253 -0.00120 0.00144 0.18517 0.18542 -0.28710 D162 -0.15381 -0.00001 -0.00020 -0.04505 -0.04537 -0.19918 D163 -3.13222 0.00016 0.00023 -0.02900 -0.02838 3.12258 D164 2.95753 0.00028 -0.00073 -0.08112 -0.08232 2.87521 D165 -0.02088 0.00046 -0.00029 -0.06507 -0.06533 -0.08621 D166 1.40159 -0.00007 -0.00356 -0.04765 -0.05119 1.35040 D167 -0.66004 0.00012 -0.00314 -0.02180 -0.02510 -0.68514 D168 -2.78216 0.00026 -0.00331 -0.03392 -0.03748 -2.81963 D169 -1.70626 -0.00038 -0.00298 -0.00750 -0.01019 -1.71645 D170 2.51530 -0.00019 -0.00256 0.01835 0.01590 2.53120 D171 0.39318 -0.00006 -0.00273 0.00623 0.00352 0.39670 D172 1.31881 -0.00110 -0.00089 -0.03459 -0.03526 1.28355 D173 -1.76282 -0.00100 -0.00069 -0.04014 -0.04060 -1.80342 D174 -2.10222 -0.00086 -0.00160 -0.05112 -0.05295 -2.15517 D175 1.09933 -0.00077 -0.00140 -0.05666 -0.05829 1.04104 D176 -0.07995 -0.00027 0.00005 0.03639 0.03649 -0.04347 D177 3.11127 -0.00008 0.00007 0.02732 0.02742 3.13868 D178 3.00133 -0.00040 -0.00015 0.04257 0.04242 3.04375 D179 -0.09064 -0.00021 -0.00012 0.03349 0.03335 -0.05729 D180 -3.11805 0.00005 -0.00006 -0.02252 -0.02253 -3.14057 D181 0.06628 -0.00010 -0.00004 -0.04209 -0.04212 0.02416 D182 0.08485 0.00016 0.00014 -0.02778 -0.02762 0.05723 D183 -3.01401 0.00002 0.00017 -0.04735 -0.04721 -3.06122 D184 2.78116 -0.00004 0.00074 -0.00184 -0.00108 2.78008 D185 0.66836 -0.00014 0.00076 0.00595 0.00674 0.67510 D186 -1.42319 0.00001 0.00071 -0.00064 0.00004 -1.42314 D187 -0.41056 -0.00027 0.00072 0.00745 0.00817 -0.40239 D188 -2.52336 -0.00037 0.00074 0.01523 0.01599 -2.50737 D189 1.66828 -0.00022 0.00069 0.00864 0.00929 1.67758 D190 -3.11529 -0.00006 0.00001 -0.00570 -0.00568 -3.12097 D191 0.03388 0.00007 0.00003 -0.01411 -0.01408 0.01980 D192 0.07470 0.00018 0.00003 -0.01467 -0.01463 0.06007 D193 -3.05932 0.00031 0.00005 -0.02309 -0.02302 -3.08235 D194 -3.13885 -0.00008 0.00001 0.00399 0.00401 -3.13485 D195 0.02736 0.00004 0.00004 -0.01057 -0.01053 0.01684 D196 0.01041 0.00006 0.00003 -0.00453 -0.00450 0.00591 D197 -3.10656 0.00017 0.00006 -0.01909 -0.01903 -3.12559 D198 3.09137 -0.00005 -0.00007 0.01879 0.01874 3.11011 D199 -0.03334 -0.00009 -0.00001 0.01652 0.01652 -0.01682 D200 -0.02560 0.00007 -0.00004 0.00423 0.00420 -0.02139 D201 3.13288 0.00002 0.00002 0.00196 0.00199 3.13486 D202 -0.02207 -0.00000 -0.00008 0.00229 0.00226 -0.01981 D203 3.07857 0.00010 -0.00009 0.02124 0.02114 3.09971 D204 3.13619 -0.00005 -0.00002 0.00006 0.00007 3.13626 D205 -0.04635 0.00006 -0.00004 0.01900 0.01895 -0.02740 D206 -1.71175 0.00018 -0.00204 -0.03132 -0.03333 -1.74508 D207 2.50333 -0.00003 -0.00191 -0.02590 -0.02783 2.47550 D208 0.41811 -0.00003 -0.00189 -0.02914 -0.03104 0.38707 D209 1.47272 0.00006 -0.00202 -0.05105 -0.05304 1.41968 D210 -0.59539 -0.00016 -0.00189 -0.04563 -0.04753 -0.64292 D211 -2.68060 -0.00016 -0.00187 -0.04886 -0.05075 -2.73135 Item Value Threshold Converged? Maximum Force 0.004508 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 1.469250 0.001800 NO RMS Displacement 0.326621 0.001200 NO Predicted change in Energy=-1.628593D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:48:26 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.59D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.333882 -0.076063 -0.929959 2 13 0 2.783186 0.082763 0.741527 3 6 0 -1.204234 2.543028 0.103438 4 6 0 -2.355371 3.298944 0.257688 5 1 0 -3.282199 2.780017 0.472588 6 6 0 -2.372225 4.696741 0.111932 7 1 0 -3.299347 5.241138 0.257335 8 6 0 -1.217629 5.341447 -0.248707 9 1 0 -1.199115 6.416880 -0.393831 10 6 0 -0.018003 4.613474 -0.468384 11 6 0 1.130309 5.323566 -0.901323 12 1 0 1.047029 6.396809 -1.040927 13 6 0 2.311514 4.670618 -1.148742 14 1 0 3.189479 5.207360 -1.492306 15 6 0 2.378461 3.283832 -0.933122 16 1 0 3.316467 2.761751 -1.083856 17 6 0 1.291957 2.545024 -0.485368 18 6 0 0.026339 3.181009 -0.270020 19 6 0 -1.977408 0.573760 1.312643 20 6 0 -1.804672 1.053357 2.772564 21 6 0 -1.599034 -0.143178 3.727943 22 1 0 -0.773298 -0.778072 3.415176 23 1 0 -2.494766 -0.750366 3.834049 24 1 0 -1.345817 0.256424 4.714343 25 6 0 -3.070629 1.802335 3.250708 26 1 0 -2.898550 2.129713 4.280312 27 1 0 -3.940544 1.145339 3.250767 28 1 0 -3.281242 2.685381 2.646686 29 6 0 -0.580308 1.978311 2.918120 30 1 0 -0.738366 2.960318 2.477358 31 1 0 0.308013 1.527499 2.474271 32 1 0 -0.381542 2.119953 3.984297 33 6 0 -3.404101 -1.475887 1.624571 34 6 0 -4.778121 -1.313396 1.878962 35 6 0 -5.437679 -2.320805 2.592271 36 1 0 -6.495617 -2.203083 2.808120 37 6 0 -4.766578 -3.467864 3.008111 38 1 0 -5.294469 -4.234303 3.566922 39 6 0 -3.422437 -3.637211 2.685767 40 1 0 -2.899214 -4.541123 2.983775 41 6 0 -2.722493 -2.656381 1.976973 42 6 0 -5.554138 -0.125124 1.364199 43 1 0 -5.284514 0.810249 1.862582 44 1 0 -6.624676 -0.282105 1.516224 45 1 0 -5.387137 0.027588 0.296081 46 6 0 -1.279195 -2.882551 1.602712 47 1 0 -0.785673 -3.533526 2.328017 48 1 0 -0.702750 -1.956616 1.543358 49 1 0 -1.211716 -3.361803 0.621185 50 6 0 1.680163 0.299127 -1.280536 51 53 0 -4.063141 1.166657 -2.274959 52 53 0 -1.346601 -1.960186 -2.256023 53 53 0 2.206007 -0.900059 2.972759 54 53 0 5.135620 0.984913 0.683564 55 7 0 -1.358227 1.131745 0.230142 56 7 0 -2.704420 -0.471390 0.894223 57 7 0 1.547421 1.160341 -0.258094 58 7 0 2.328091 -0.806809 -0.884774 59 6 0 1.229989 0.618756 -2.665468 60 1 0 1.974569 1.283346 -3.113233 61 1 0 0.284759 1.165343 -2.637861 62 1 0 1.119508 -0.280367 -3.266352 63 6 0 2.641455 -1.950306 -1.663914 64 6 0 2.183250 -3.206485 -1.207875 65 6 0 1.431897 -3.360991 0.091814 66 6 0 2.480885 -4.341729 -1.966262 67 1 0 2.113698 -5.306566 -1.628984 68 6 0 3.231702 -4.252112 -3.134157 69 1 0 3.448019 -5.143826 -3.714125 70 6 0 3.713700 -3.014728 -3.547677 71 1 0 4.325255 -2.942142 -4.442785 72 6 0 3.442855 -1.849714 -2.823329 73 6 0 4.043411 -0.548808 -3.299354 74 1 0 3.455286 -0.111396 -4.114705 75 1 0 5.048006 -0.727471 -3.692744 76 1 0 4.130357 0.187601 -2.500944 77 1 0 0.863438 -4.292285 0.089327 78 1 0 0.737724 -2.543203 0.270792 79 1 0 2.116174 -3.395334 0.948050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0541469 0.0338855 0.0328314 Leave Link 202 at Sun Oct 29 09:48:26 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5612.1342782033 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2644608404 Hartrees. Nuclear repulsion after empirical dispersion term = 5611.8698173629 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:48:26 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30061 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.18D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 777 768 774 774 777 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:48:29 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:48:29 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998258 0.027014 -0.051735 0.008681 Ang= 6.77 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97173806154 Leave Link 401 at Sun Oct 29 09:48:38 2023, MaxMem= 1073741824 cpu: 69.5 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.13065698109 DIIS: error= 1.10D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.13065698109 IErMin= 1 ErrMin= 1.10D-02 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-02 BMatP= 8.83D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.74D-03 MaxDP=6.92D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.74D-03 CP: 1.01D+00 E= -2028.28619372971 Delta-E= 0.844463251380 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.13065698109 IErMin= 1 ErrMin= 1.10D-02 ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.88D-01 BMatP= 8.83D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.912D+00 0.883D-01 Coeff: 0.912D+00 0.883D-01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.63D-04 MaxDP=2.13D-02 DE= 8.44D-01 OVMax= 1.41D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 6.45D-04 CP: 9.97D-01 8.56D-02 E= -2029.26838996328 Delta-E= -0.982196233568 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.26838996328 IErMin= 3 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-02 BMatP= 8.83D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.922D-01 0.938D+00 Coeff: -0.303D-01 0.922D-01 0.938D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=1.86D-02 DE=-9.82D-01 OVMax= 4.94D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 9.97D-01 1.57D-01 9.40D-01 E= -2029.27549648853 Delta-E= -0.007106525254 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.27549648853 IErMin= 3 ErrMin= 1.78D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-03 BMatP= 1.07D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-01 0.491D-01 0.575D+00 0.408D+00 Coeff: -0.316D-01 0.491D-01 0.575D+00 0.408D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.13D-02 DE=-7.11D-03 OVMax= 3.74D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 7.87D-05 CP: 9.97D-01 1.47D-01 9.79D-01 4.38D-01 E= -2029.28009115810 Delta-E= -0.004594669565 Rises=F Damp=F DIIS: error= 8.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28009115810 IErMin= 5 ErrMin= 8.65D-04 ErrMax= 8.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.71D-04 BMatP= 4.36D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.136D-01 0.200D+00 0.275D+00 0.524D+00 Coeff: -0.132D-01 0.136D-01 0.200D+00 0.275D+00 0.524D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=3.43D-03 DE=-4.59D-03 OVMax= 1.05D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.36D-05 CP: 9.97D-01 1.48D-01 9.78D-01 5.23D-01 6.02D-01 E= -2029.28064343565 Delta-E= -0.000552277555 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28064343565 IErMin= 6 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.62D-05 BMatP= 5.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.323D-02 0.645D-01 0.135D+00 0.337D+00 0.465D+00 Coeff: -0.482D-02 0.323D-02 0.645D-01 0.135D+00 0.337D+00 0.465D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.32D-03 DE=-5.52D-04 OVMax= 2.21D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.97D-01 1.48D-01 9.78D-01 5.32D-01 6.20D-01 CP: 5.14D-01 E= -2029.28070746248 Delta-E= -0.000064026830 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28070746248 IErMin= 7 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-05 BMatP= 7.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.254D-03 0.142D-01 0.502D-01 0.149D+00 0.311D+00 Coeff-Com: 0.477D+00 Coeff: -0.131D-02 0.254D-03 0.142D-01 0.502D-01 0.149D+00 0.311D+00 Coeff: 0.477D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=5.02D-04 DE=-6.40D-05 OVMax= 8.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2029.28066990710 Delta-E= 0.000037555386 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28066990710 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-05 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=5.02D-04 DE= 3.76D-05 OVMax= 8.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -2029.28069268875 Delta-E= -0.000022781654 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28069268875 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=7.90D-04 DE=-2.28D-05 OVMax= 1.30D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 8.01D-06 CP: 1.00D+00 1.01D+00 E= -2029.28068312233 Delta-E= 0.000009566423 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28069268875 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-05 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02 0.628D+00 0.370D+00 Coeff: 0.233D-02 0.628D+00 0.370D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=5.27D-04 DE= 9.57D-06 OVMax= 8.47D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.01D+00 3.47D-01 E= -2029.28069761322 Delta-E= -0.000014490893 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28069761322 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-07 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.396D+00 0.245D+00 0.362D+00 Coeff: -0.359D-02 0.396D+00 0.245D+00 0.362D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.89D-07 MaxDP=8.07D-05 DE=-1.45D-05 OVMax= 1.80D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.01D+00 3.74D-01 4.32D-01 E= -2029.28069791469 Delta-E= -0.000000301470 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28069791469 IErMin= 5 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.74D-09 BMatP= 3.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.235D+00 0.146D+00 0.237D+00 0.384D+00 Coeff: -0.239D-02 0.235D+00 0.146D+00 0.237D+00 0.384D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.31D-05 DE=-3.01D-07 OVMax= 4.74D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.01D+00 3.74D-01 4.45D-01 6.03D-01 E= -2029.28069792594 Delta-E= -0.000000011250 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28069792594 IErMin= 6 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-10 BMatP= 9.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.966D-01 0.598D-01 0.102D+00 0.222D+00 0.521D+00 Coeff: -0.103D-02 0.966D-01 0.598D-01 0.102D+00 0.222D+00 0.521D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=2.44D-06 DE=-1.12D-08 OVMax= 9.31D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.01D+00 3.73D-01 4.45D-01 6.43D-01 CP: 8.31D-01 E= -2029.28069792639 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28069792639 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-11 BMatP= 4.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.925D-02 0.556D-02 0.117D-01 0.486D-01 0.264D+00 Coeff-Com: 0.661D+00 Coeff: -0.116D-03 0.925D-02 0.556D-02 0.117D-01 0.486D-01 0.264D+00 Coeff: 0.661D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=9.03D-07 DE=-4.52D-10 OVMax= 1.81D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.38D-09 CP: 1.00D+00 1.01D+00 3.73D-01 4.47D-01 6.46D-01 CP: 8.62D-01 7.99D-01 E= -2029.28069792640 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28069792640 IErMin= 8 ErrMin= 5.59D-08 ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-12 BMatP= 4.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-06-0.101D-02-0.715D-03 0.251D-04 0.130D-01 0.113D+00 Coeff-Com: 0.377D+00 0.498D+00 Coeff: 0.672D-06-0.101D-02-0.715D-03 0.251D-04 0.130D-01 0.113D+00 Coeff: 0.377D+00 0.498D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=4.73D-07 DE=-7.28D-12 OVMax= 9.01D-07 SCF Done: E(RB3LYP) = -2029.28069793 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0225 KE= 1.984675720273D+03 PE=-1.593931306729D+04 EE= 6.313486831729D+03 Leave Link 502 at Sun Oct 29 09:53:02 2023, MaxMem= 1073741824 cpu: 2108.7 elap: 264.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30061 LenP2D= 87845. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:53:05 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:53:05 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 09:54:41 2023, MaxMem= 1073741824 cpu: 768.9 elap: 96.3 (Enter /opt/g16/l716.exe) Dipole =-9.07068379D-01 8.83639111D-01 2.48998728D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000482804 0.001052548 0.000099805 2 13 -0.000675462 -0.001538233 -0.002951021 3 6 0.000224397 0.000488263 0.000977035 4 6 0.001152294 -0.000010532 0.000056719 5 1 -0.000564993 0.000445642 0.000185226 6 6 -0.000648450 0.000069358 -0.000201118 7 1 -0.000107512 0.000190194 0.000029637 8 6 -0.000746299 -0.000647192 -0.000063248 9 1 0.000127173 0.000180243 0.000052713 10 6 0.000873500 0.000609140 0.000133795 11 6 -0.000581365 -0.000297337 -0.000113166 12 1 -0.000021500 0.000204568 0.000002837 13 6 0.001449462 0.000129979 0.000012255 14 1 0.000006696 0.000026648 -0.000109042 15 6 0.000537893 -0.001384195 -0.001348285 16 1 -0.000237141 0.000463130 0.000085162 17 6 -0.004411896 0.002040110 0.000554257 18 6 0.000581954 0.000401557 0.001080473 19 6 -0.002799145 -0.000187468 -0.002636985 20 6 0.001132916 0.000964448 0.001497910 21 6 0.000290559 -0.000783912 -0.000523647 22 1 -0.000824547 -0.000631239 0.000085672 23 1 0.000503555 -0.000638830 0.000692185 24 1 0.000168849 0.000008663 0.000390555 25 6 -0.001431863 -0.000454913 -0.000099165 26 1 0.000432773 0.000193707 -0.000094826 27 1 0.000228544 0.000140147 -0.000269888 28 1 0.000237876 0.000092462 -0.000047885 29 6 -0.000245543 -0.000157104 -0.000384280 30 1 -0.000122672 0.000377210 0.000393419 31 1 0.000114371 0.000896867 0.000124967 32 1 -0.000165574 -0.000016190 0.000423173 33 6 -0.003575601 -0.000778498 -0.001034152 34 6 0.001125638 0.000063798 0.000250274 35 6 0.000077212 -0.000266853 0.000158237 36 1 -0.000029169 0.000049281 0.000004558 37 6 -0.000314449 0.000265441 0.000172590 38 1 -0.000016682 -0.000141257 0.000128255 39 6 -0.000049690 0.000080863 -0.000041617 40 1 0.000145426 -0.000193286 -0.000101786 41 6 0.000336113 0.000323489 -0.002064056 42 6 0.000357450 -0.000998486 -0.000417873 43 1 -0.000410516 0.000078075 0.000337410 44 1 -0.000026153 0.000215211 -0.000188232 45 1 -0.000348145 0.000199238 0.000532760 46 6 0.004633439 0.000612314 0.000362172 47 1 -0.000274337 -0.000219726 -0.000168227 48 1 0.002825109 -0.001535732 0.000019516 49 1 0.002199991 0.000260450 -0.000876884 50 6 -0.000094021 -0.004715362 0.003144367 51 53 0.000061527 0.000300548 -0.000045884 52 53 -0.000670325 -0.001496912 -0.001214823 53 53 0.000231956 -0.000328427 -0.000670345 54 53 -0.000298424 0.000009208 0.000618893 55 7 0.000315795 0.000062865 -0.001779735 56 7 0.004660164 0.000714184 0.001962402 57 7 0.003366580 0.001898673 -0.001832732 58 7 0.001280403 0.002375610 -0.000595613 59 6 0.001918123 0.001741167 0.000335601 60 1 0.000694457 -0.000272927 0.001722732 61 1 -0.000157258 -0.000553990 -0.000365565 62 1 -0.000992107 -0.000304554 -0.000123646 63 6 -0.001157848 -0.000839868 0.002440526 64 6 -0.001087908 -0.000983493 -0.001861902 65 6 -0.004499935 0.001714296 0.002070673 66 6 0.001146572 0.000740288 -0.000780293 67 1 -0.000055322 -0.000054771 -0.000152906 68 6 -0.000572799 0.001158539 0.001250635 69 1 -0.000212105 -0.000054450 -0.000060100 70 6 -0.000411059 -0.001876043 0.000684640 71 1 -0.000071180 -0.000027511 -0.000058427 72 6 0.002485767 0.001005152 -0.001764793 73 6 -0.001653430 -0.001514892 0.001208370 74 1 -0.000566883 0.000418653 -0.000872722 75 1 0.000100483 0.000124910 -0.000211282 76 1 0.000224457 0.000512292 -0.001165068 77 1 0.000133065 -0.000675657 0.000218681 78 1 -0.004235846 0.000403844 0.001766923 79 1 -0.000534579 0.000276567 0.001023207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715362 RMS 0.001193862 Leave Link 716 at Sun Oct 29 09:54:41 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042031170 RMS 0.005593965 Search for a local minimum. Step number 59 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55940D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 59 58 DE= 3.68D-03 DEPred=-1.63D-03 R=-2.26D+00 Trust test=-2.26D+00 RLast= 6.68D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00084 0.00235 0.00266 0.00307 Eigenvalues --- 0.00326 0.00416 0.00712 0.00929 0.01010 Eigenvalues --- 0.01085 0.01336 0.01470 0.01504 0.01542 Eigenvalues --- 0.01547 0.01565 0.01641 0.01653 0.01740 Eigenvalues --- 0.01791 0.01813 0.01854 0.01899 0.01930 Eigenvalues --- 0.01963 0.01979 0.02020 0.02032 0.02042 Eigenvalues --- 0.02085 0.02096 0.02103 0.02105 0.02108 Eigenvalues --- 0.02127 0.02131 0.02141 0.02150 0.02154 Eigenvalues --- 0.02160 0.02218 0.02236 0.02303 0.02325 Eigenvalues --- 0.02382 0.02834 0.03161 0.03625 0.03972 Eigenvalues --- 0.04369 0.04572 0.05148 0.05231 0.05250 Eigenvalues --- 0.05269 0.05636 0.05794 0.05803 0.05888 Eigenvalues --- 0.05989 0.06255 0.06558 0.06930 0.07071 Eigenvalues --- 0.07125 0.07201 0.07307 0.07346 0.07397 Eigenvalues --- 0.07445 0.07508 0.07700 0.08271 0.08546 Eigenvalues --- 0.08860 0.08899 0.09002 0.09070 0.11249 Eigenvalues --- 0.12023 0.13257 0.13914 0.13980 0.14879 Eigenvalues --- 0.15304 0.15460 0.15756 0.15805 0.15915 Eigenvalues --- 0.15962 0.15978 0.15987 0.15992 0.15994 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16005 0.16010 0.16013 0.16018 0.16025 Eigenvalues --- 0.16034 0.16035 0.16063 0.16078 0.16101 Eigenvalues --- 0.16119 0.16134 0.16163 0.16220 0.16346 Eigenvalues --- 0.16471 0.16548 0.16872 0.18719 0.19050 Eigenvalues --- 0.19759 0.20312 0.20693 0.22061 0.22092 Eigenvalues --- 0.22136 0.22211 0.23229 0.23451 0.23523 Eigenvalues --- 0.23670 0.23922 0.24175 0.24655 0.24910 Eigenvalues --- 0.25004 0.25082 0.25187 0.25369 0.25687 Eigenvalues --- 0.25944 0.26535 0.27818 0.28308 0.29046 Eigenvalues --- 0.29157 0.29877 0.30708 0.31767 0.32164 Eigenvalues --- 0.32575 0.32842 0.32909 0.33011 0.33102 Eigenvalues --- 0.33200 0.33372 0.33427 0.33473 0.33593 Eigenvalues --- 0.33669 0.33816 0.33846 0.33878 0.33945 Eigenvalues --- 0.33958 0.33987 0.34006 0.34021 0.34048 Eigenvalues --- 0.34062 0.34081 0.34161 0.34241 0.34535 Eigenvalues --- 0.34574 0.34706 0.34806 0.34819 0.34820 Eigenvalues --- 0.34823 0.34915 0.34946 0.34975 0.34988 Eigenvalues --- 0.35049 0.35078 0.35152 0.35376 0.35692 Eigenvalues --- 0.36482 0.37169 0.37426 0.38015 0.38772 Eigenvalues --- 0.39759 0.40346 0.40381 0.40614 0.40946 Eigenvalues --- 0.41307 0.41481 0.42060 0.42483 0.42625 Eigenvalues --- 0.42854 0.42909 0.43295 0.44327 0.45135 Eigenvalues --- 0.45257 0.45341 0.45581 0.45971 0.46297 Eigenvalues --- 0.46543 0.46565 0.48316 0.49981 0.50062 Eigenvalues --- 0.51363 0.57895 0.59567 0.73233 0.89075 Eigenvalues --- 3.09374 RFO step: Lambda=-6.72910962D-03 EMin= 3.82222131D-04 Quartic linear search produced a step of -0.58151. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.21177212 RMS(Int)= 0.00358097 Iteration 2 RMS(Cart)= 0.01155555 RMS(Int)= 0.00019387 Iteration 3 RMS(Cart)= 0.00003864 RMS(Int)= 0.00019366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019366 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75960 0.00016 -0.00277 0.00484 0.00207 4.76167 R2 4.73680 0.00084 0.00332 -0.00213 0.00119 4.73800 R3 3.66263 -0.00105 -0.01590 0.00777 -0.00813 3.65450 R4 3.59606 0.00570 0.01017 0.00388 0.01399 3.61005 R5 4.73469 0.00076 0.00094 0.00254 0.00347 4.73816 R6 4.76240 0.00008 -0.00203 0.00873 0.00670 4.76910 R7 3.62883 0.00215 0.01621 -0.01954 -0.00370 3.62513 R8 3.60700 0.00585 0.00437 0.00293 0.00779 3.61479 R9 2.61870 0.00288 0.00179 -0.00049 0.00133 2.62003 R10 2.71279 0.01680 -0.00058 0.00070 0.00013 2.71293 R11 2.69343 0.00187 -0.00278 0.00244 -0.00034 2.69310 R12 2.04796 -0.00068 -0.00033 0.00009 -0.00024 2.04772 R13 2.65597 -0.00643 -0.00037 0.00014 -0.00021 2.65576 R14 2.05021 -0.00000 0.00021 0.00001 0.00022 2.05043 R15 2.59023 -0.00987 0.00012 -0.00182 -0.00171 2.58852 R16 2.05099 0.00018 0.00030 0.00007 0.00038 2.05137 R17 2.68401 -0.00396 -0.00199 0.00103 -0.00100 2.68302 R18 2.67934 -0.00304 0.00030 -0.00102 -0.00074 2.67860 R19 2.73408 0.01347 -0.00091 0.00231 0.00136 2.73545 R20 2.05127 0.00020 0.00031 0.00009 0.00039 2.05166 R21 2.59299 -0.01033 -0.00147 -0.00037 -0.00185 2.59115 R22 2.05011 0.00001 0.00021 0.00003 0.00024 2.05035 R23 2.65515 -0.00656 0.00065 -0.00128 -0.00062 2.65453 R24 2.04854 -0.00000 -0.00041 -0.00057 -0.00097 2.04757 R25 2.62312 0.00124 -0.00105 0.00039 -0.00065 2.62248 R26 2.70742 0.01765 0.00208 -0.00055 0.00152 2.70894 R27 2.69527 0.00206 0.00070 0.00096 0.00166 2.69693 R28 2.92219 -0.00205 -0.00350 -0.00262 -0.00612 2.91607 R29 2.58177 0.00100 0.00036 -0.00057 -0.00016 2.58161 R30 2.53249 0.00286 0.00314 -0.00195 0.00120 2.53369 R31 2.91945 0.00137 0.00238 -0.00097 0.00140 2.92085 R32 2.92281 -0.00044 -0.00180 0.00096 -0.00084 2.92197 R33 2.91275 0.00073 0.00163 0.00036 0.00199 2.91474 R34 2.05516 0.00104 0.00206 0.00210 0.00417 2.05933 R35 2.05474 0.00092 0.00061 0.00110 0.00171 2.05646 R36 2.06732 -0.00036 -0.00041 -0.00004 -0.00045 2.06687 R37 2.06739 0.00019 0.00039 0.00005 0.00045 2.06784 R38 2.06006 -0.00000 0.00085 -0.00042 0.00043 2.06049 R39 2.06056 0.00007 0.00067 -0.00009 0.00058 2.06114 R40 2.05589 0.00048 0.00100 -0.00009 0.00091 2.05680 R41 2.06088 -0.00039 0.00071 0.00070 0.00141 2.06229 R42 2.06690 -0.00044 -0.00064 0.00021 -0.00044 2.06646 R43 2.65844 0.00190 0.00421 -0.00132 0.00288 2.66132 R44 2.66065 -0.00135 -0.00179 -0.00040 -0.00219 2.65847 R45 2.69376 0.00616 0.00140 0.00312 0.00453 2.69828 R46 2.64474 -0.00030 -0.00167 0.00135 -0.00033 2.64441 R47 2.85291 -0.00050 -0.00135 0.00029 -0.00106 2.85185 R48 2.05249 -0.00003 0.00001 0.00005 0.00006 2.05255 R49 2.63143 -0.00154 0.00064 -0.00124 -0.00061 2.63083 R50 2.05135 0.00007 0.00022 0.00003 0.00025 2.05160 R51 2.63161 -0.00141 -0.00154 0.00045 -0.00109 2.63052 R52 2.05244 0.00014 0.00027 -0.00001 0.00026 2.05270 R53 2.64179 0.00022 0.00172 -0.00080 0.00092 2.64272 R54 2.84988 -0.00922 -0.00317 -0.00611 -0.00928 2.84059 R55 2.06664 -0.00012 0.00059 -0.00059 0.00000 2.06664 R56 2.06474 -0.00010 -0.00001 0.00006 0.00005 2.06479 R57 2.06325 0.00066 0.00118 -0.00014 0.00104 2.06429 R58 2.06439 0.00034 0.00078 0.00006 0.00084 2.06523 R59 2.06419 -0.00265 -0.00327 0.00013 -0.00314 2.06105 R60 2.06805 -0.00164 0.00062 -0.00123 -0.00060 2.06745 R61 2.53864 0.00348 0.00716 -0.00524 0.00152 2.54016 R62 2.53500 0.00042 -0.00252 0.00773 0.00545 2.54045 R63 2.81744 0.00171 0.00440 -0.00221 0.00219 2.81963 R64 2.68104 0.00641 0.00494 -0.00073 0.00421 2.68525 R65 2.06713 -0.00050 -0.00140 0.00003 -0.00137 2.06577 R66 2.06403 -0.00047 -0.00174 0.00249 0.00075 2.06478 R67 2.05424 0.00027 0.00234 -0.00058 0.00176 2.05600 R68 2.66974 -0.00433 -0.00415 0.00000 -0.00414 2.66560 R69 2.67021 -0.00019 -0.00025 0.00192 0.00168 2.67189 R70 2.85192 -0.01032 -0.00389 -0.00482 -0.00871 2.84321 R71 2.64056 -0.00090 0.00075 -0.00199 -0.00123 2.63933 R72 2.06185 0.00069 0.00232 0.00012 0.00243 2.06428 R73 2.05510 -0.00276 0.00008 -0.00422 -0.00414 2.05096 R74 2.07229 -0.00078 -0.00079 0.00086 0.00007 2.07236 R75 2.05233 0.00005 0.00018 0.00024 0.00042 2.05275 R76 2.62919 0.00009 0.00073 -0.00015 0.00057 2.62976 R77 2.05130 0.00009 0.00023 0.00002 0.00024 2.05154 R78 2.62831 -0.00188 0.00009 -0.00109 -0.00102 2.62729 R79 2.05319 0.00001 -0.00004 0.00018 0.00014 2.05333 R80 2.64244 0.00148 0.00119 0.00088 0.00207 2.64450 R81 2.85319 0.00030 0.00028 0.00047 0.00075 2.85394 R82 2.07183 -0.00070 -0.00027 -0.00078 -0.00105 2.07078 R83 2.06654 -0.00013 -0.00042 0.00051 0.00009 2.06664 R84 2.05912 0.00126 0.00222 -0.00042 0.00179 2.06092 A1 1.93777 0.00184 0.01358 -0.00780 0.00568 1.94345 A2 1.93668 -0.00349 -0.00153 -0.00081 -0.00237 1.93431 A3 2.07227 -0.00643 0.00052 -0.00803 -0.00752 2.06475 A4 2.19789 0.00171 -0.01574 0.00002 -0.01575 2.18214 A5 2.01271 0.00397 -0.00563 0.02048 0.01494 2.02765 A6 1.21717 0.00119 0.00274 -0.00119 0.00165 1.21883 A7 1.95621 0.00038 0.00361 -0.00856 -0.00491 1.95129 A8 2.13584 0.00399 0.01472 -0.02263 -0.00784 2.12800 A9 2.11884 0.00633 -0.01981 0.06286 0.04346 2.16230 A10 1.96909 -0.00419 -0.01223 0.01449 0.00202 1.97111 A11 1.94959 -0.00689 0.01312 -0.04491 -0.03199 1.91760 A12 1.22873 -0.00069 -0.00146 0.00242 0.00052 1.22924 A13 2.09280 -0.00249 -0.00034 -0.00010 -0.00052 2.09228 A14 2.02693 -0.03804 0.00248 -0.00827 -0.00593 2.02100 A15 2.16010 0.04093 -0.00217 0.01061 0.00830 2.16840 A16 2.06156 -0.00451 0.00030 -0.00074 -0.00048 2.06108 A17 2.14234 0.00910 -0.00185 0.00321 0.00139 2.14373 A18 2.07890 -0.00453 0.00152 -0.00213 -0.00066 2.07825 A19 2.08908 0.00139 0.00069 0.00021 0.00087 2.08995 A20 2.07712 -0.00231 0.00140 -0.00198 -0.00059 2.07653 A21 2.11656 0.00097 -0.00204 0.00209 0.00002 2.11658 A22 2.11251 -0.00083 -0.00095 0.00087 -0.00006 2.11246 A23 2.10724 0.00142 -0.00050 0.00017 -0.00037 2.10687 A24 2.06323 -0.00059 0.00137 -0.00094 0.00045 2.06368 A25 2.06529 -0.01844 0.00084 -0.00545 -0.00457 2.06073 A26 2.10847 0.00932 0.00023 0.00233 0.00252 2.11099 A27 2.10936 0.00912 -0.00108 0.00318 0.00208 2.11144 A28 2.06271 -0.00064 0.00093 -0.00037 0.00058 2.06329 A29 2.11056 0.00138 -0.00087 -0.00005 -0.00095 2.10961 A30 2.10988 -0.00073 -0.00006 0.00044 0.00040 2.11027 A31 2.11570 0.00107 -0.00107 0.00113 0.00004 2.11573 A32 2.07490 -0.00216 0.00256 -0.00223 0.00029 2.07519 A33 2.09250 0.00111 -0.00150 0.00129 -0.00024 2.09227 A34 2.08890 -0.00498 -0.00408 0.00269 -0.00142 2.08749 A35 2.13831 0.00914 -0.00104 0.00279 0.00174 2.14004 A36 2.05534 -0.00408 0.00516 -0.00508 0.00005 2.05539 A37 2.09863 -0.00189 -0.00135 0.00074 -0.00069 2.09794 A38 2.01300 -0.04010 0.00650 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-0.00960 -0.01450 -0.01462 D126 -1.53674 0.00313 -0.01770 0.02531 0.00761 -1.52913 D127 1.66444 0.00047 -0.01980 0.01373 -0.00607 1.65836 D128 1.51523 0.00363 -0.01457 0.02489 0.01032 1.52555 D129 -1.56679 0.00097 -0.01667 0.01331 -0.00336 -1.57015 D130 3.12721 0.00014 0.00027 -0.00048 -0.00022 3.12699 D131 -0.02986 0.00015 0.00035 -0.00098 -0.00062 -0.03048 D132 -0.05450 -0.00006 0.00099 0.00023 0.00122 -0.05328 D133 3.07162 -0.00005 0.00108 -0.00026 0.00081 3.07243 D134 -1.22076 0.00036 0.00335 0.00989 0.01324 -1.20752 D135 2.96404 0.00015 0.00256 0.00873 0.01129 2.97533 D136 0.87744 -0.00001 0.00086 0.01026 0.01112 0.88856 D137 1.96265 0.00046 0.00239 0.00924 0.01163 1.97428 D138 -0.13573 0.00025 0.00160 0.00808 0.00968 -0.12605 D139 -2.22234 0.00009 -0.00010 0.00961 0.00951 -2.21282 D140 3.13350 0.00005 0.00107 0.00131 0.00238 3.13588 D141 -0.02611 0.00001 0.00040 0.00005 0.00045 -0.02566 D142 -0.02375 0.00007 0.00116 0.00080 0.00196 -0.02178 D143 3.09983 0.00003 0.00049 -0.00046 0.00003 3.09986 D144 -3.11320 0.00002 -0.00024 0.00433 0.00410 -3.10910 D145 0.02788 -0.00014 -0.00087 0.00079 -0.00008 0.02781 D146 0.01035 -0.00001 -0.00090 0.00307 0.00217 0.01252 D147 -3.13174 -0.00017 -0.00153 -0.00048 -0.00201 -3.13375 D148 0.02640 0.00013 0.00064 -0.00065 -0.00002 0.02639 D149 -3.10824 0.00026 0.00313 0.00900 0.01216 -3.09609 D150 -3.11569 -0.00002 0.00002 -0.00415 -0.00414 -3.11982 D151 0.03285 0.00010 0.00251 0.00550 0.00804 0.04089 D152 2.64079 0.00010 -0.02788 0.06042 0.03254 2.67333 D153 0.52923 -0.00003 -0.03030 0.06174 0.03144 0.56066 D154 -1.55769 0.00033 -0.02810 0.06075 0.03263 -1.52506 D155 -0.50800 -0.00002 -0.03048 0.05045 0.01997 -0.48803 D156 -2.61957 -0.00016 -0.03290 0.05176 0.01887 -2.60070 D157 1.57670 0.00021 -0.03071 0.05077 0.02007 1.59677 D158 0.19801 -0.00562 -0.02671 -0.02043 -0.04741 0.15060 D159 2.79043 -0.01018 -0.08755 0.05497 -0.03164 2.75879 D160 -2.87953 -0.00193 -0.04698 0.01743 -0.02989 -2.90942 D161 -0.28710 -0.00649 -0.10783 0.09283 -0.01413 -0.30123 D162 -0.19918 0.00586 0.02638 0.02175 0.04816 -0.15102 D163 3.12258 0.00697 0.01650 0.05987 0.07591 -3.08469 D164 2.87521 0.00195 0.04787 -0.01867 0.02950 2.90471 D165 -0.08621 0.00307 0.03799 0.01945 0.05726 -0.02896 D166 1.35040 -0.00223 0.02977 -0.10314 -0.07336 1.27704 D167 -0.68514 -0.00290 0.01460 -0.08858 -0.07385 -0.75899 D168 -2.81963 -0.00240 0.02179 -0.09336 -0.07140 -2.89103 D169 -1.71645 0.00212 0.00593 -0.05842 -0.05269 -1.76914 D170 2.53120 0.00145 -0.00924 -0.04386 -0.05318 2.47801 D171 0.39670 0.00195 -0.00205 -0.04864 -0.05073 0.34597 D172 1.28355 0.00029 0.02051 -0.06515 -0.04486 1.23869 D173 -1.80342 0.00152 0.02361 -0.04194 -0.01848 -1.82190 D174 -2.15517 -0.00254 0.03079 -0.12321 -0.09227 -2.24744 D175 1.04104 -0.00131 0.03389 -0.10000 -0.06590 0.97515 D176 -0.04347 -0.00055 -0.02122 0.01990 -0.00135 -0.04482 D177 3.13868 -0.00039 -0.01594 0.01683 0.00085 3.13953 D178 3.04375 -0.00188 -0.02467 -0.00267 -0.02730 3.01645 D179 -0.05729 -0.00172 -0.01940 -0.00574 -0.02510 -0.08239 D180 -3.14057 0.00072 0.01310 -0.01272 0.00034 -3.14023 D181 0.02416 0.00144 0.02449 -0.00937 0.01517 0.03933 D182 0.05723 0.00159 0.01606 0.01116 0.02716 0.08439 D183 -3.06122 0.00231 0.02745 0.01451 0.04198 -3.01924 D184 2.78008 -0.00049 0.00063 0.01307 0.01368 2.79376 D185 0.67510 -0.00081 -0.00392 0.01580 0.01189 0.68698 D186 -1.42314 0.00061 -0.00003 0.01622 0.01619 -1.40695 D187 -0.40239 -0.00060 -0.00475 0.01630 0.01154 -0.39085 D188 -2.50737 -0.00093 -0.00930 0.01902 0.00974 -2.49762 D189 1.67758 0.00050 -0.00540 0.01944 0.01405 1.69163 D190 -3.12097 0.00027 0.00330 -0.00084 0.00248 -3.11849 D191 0.01980 0.00067 0.00819 -0.00199 0.00621 0.02601 D192 0.06007 0.00057 0.00851 -0.00368 0.00484 0.06491 D193 -3.08235 0.00096 0.01339 -0.00483 0.00857 -3.07377 D194 -3.13485 -0.00031 -0.00233 0.00024 -0.00209 -3.13693 D195 0.01684 0.00063 0.00612 0.00418 0.01032 0.02716 D196 0.00591 0.00009 0.00261 -0.00092 0.00170 0.00761 D197 -3.12559 0.00103 0.01106 0.00302 0.01410 -3.11148 D198 3.11011 -0.00102 -0.01090 -0.00555 -0.01645 3.09365 D199 -0.01682 -0.00071 -0.00961 0.00165 -0.00795 -0.02477 D200 -0.02139 -0.00008 -0.00244 -0.00160 -0.00404 -0.02544 D201 3.13486 0.00022 -0.00115 0.00560 0.00446 3.13932 D202 -0.01981 -0.00043 -0.00131 -0.00931 -0.01068 -0.03049 D203 3.09971 -0.00111 -0.01229 -0.01228 -0.02454 3.07517 D204 3.13626 -0.00013 -0.00004 -0.00221 -0.00230 3.13397 D205 -0.02740 -0.00081 -0.01102 -0.00518 -0.01616 -0.04356 D206 -1.74508 -0.00016 0.01938 -0.09412 -0.07476 -1.81984 D207 2.47550 -0.00064 0.01618 -0.09102 -0.07482 2.40068 D208 0.38707 -0.00009 0.01805 -0.08738 -0.06932 0.31775 D209 1.41968 0.00052 0.03084 -0.09089 -0.06007 1.35961 D210 -0.64292 0.00004 0.02764 -0.08779 -0.06014 -0.70306 D211 -2.73135 0.00060 0.02951 -0.08415 -0.05463 -2.78599 Item Value Threshold Converged? Maximum Force 0.042031 0.000450 NO RMS Force 0.005594 0.000300 NO Maximum Displacement 1.016862 0.001800 NO RMS Displacement 0.217393 0.001200 NO Predicted change in Energy=-4.231645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 09:54:41 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.11D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.273969 -0.234469 -0.971228 2 13 0 2.738500 0.115625 0.836189 3 6 0 -1.263144 2.489362 -0.132099 4 6 0 -2.440287 3.221872 -0.137550 5 1 0 -3.370110 2.694730 0.040653 6 6 0 -2.475759 4.605015 -0.383952 7 1 0 -3.424077 5.131775 -0.360958 8 6 0 -1.306252 5.258318 -0.669902 9 1 0 -1.296518 6.324018 -0.876254 10 6 0 -0.076305 4.551471 -0.728279 11 6 0 1.092113 5.273702 -1.078072 12 1 0 0.997519 6.336141 -1.280566 13 6 0 2.307686 4.645395 -1.166024 14 1 0 3.203629 5.190341 -1.444487 15 6 0 2.382960 3.270571 -0.887781 16 1 0 3.341232 2.766916 -0.933324 17 6 0 1.274523 2.519437 -0.523054 18 6 0 -0.019215 3.132347 -0.448660 19 6 0 -2.106651 0.651942 1.211901 20 6 0 -2.026142 1.273640 2.621943 21 6 0 -1.881869 0.171736 3.696196 22 1 0 -1.028304 -0.477201 3.501608 23 1 0 -2.778289 -0.437693 3.792476 24 1 0 -1.704246 0.662570 4.657338 25 6 0 -3.317083 2.061975 2.942655 26 1 0 -3.213433 2.485996 3.946075 27 1 0 -4.188067 1.406035 2.946855 28 1 0 -3.483796 2.883691 2.245064 29 6 0 -0.807323 2.209900 2.752097 30 1 0 -0.933399 3.143365 2.206767 31 1 0 0.105586 1.719465 2.409976 32 1 0 -0.674054 2.457478 3.808858 33 6 0 -3.639413 -1.302199 1.621320 34 6 0 -5.021802 -1.048010 1.709247 35 6 0 -5.808095 -1.922158 2.468075 36 1 0 -6.873270 -1.727818 2.554018 37 6 0 -5.251199 -3.035535 3.091300 38 1 0 -5.876238 -3.699563 3.680408 39 6 0 -3.894579 -3.305722 2.935500 40 1 0 -3.458042 -4.188768 3.393311 41 6 0 -3.071198 -2.457502 2.188325 42 6 0 -5.673007 0.097896 0.974184 43 1 0 -5.389229 1.076290 1.371955 44 1 0 -6.760760 0.017987 1.039573 45 1 0 -5.401097 0.097561 -0.083810 46 6 0 -1.622503 -2.804857 1.987893 47 1 0 -1.243513 -3.404861 2.818993 48 1 0 -0.984805 -1.924763 1.896673 49 1 0 -1.498978 -3.386570 1.069586 50 6 0 1.731082 0.253368 -1.251688 51 53 0 -3.856884 0.851690 -2.603364 52 53 0 -1.143942 -2.229564 -1.985571 53 53 0 2.052994 -0.750964 3.086920 54 53 0 5.089589 1.032587 0.861207 55 7 0 -1.401494 1.095216 0.129048 56 7 0 -2.831249 -0.415533 0.847043 57 7 0 1.546918 1.143215 -0.261176 58 7 0 2.419769 -0.811767 -0.806188 59 6 0 1.307416 0.518527 -2.657572 60 1 0 1.994801 1.248117 -3.093683 61 1 0 0.312742 0.970630 -2.666129 62 1 0 1.307710 -0.394592 -3.249124 63 6 0 2.860103 -1.923455 -1.573929 64 6 0 2.549526 -3.216967 -1.104790 65 6 0 1.825938 -3.431973 0.196707 66 6 0 2.971563 -4.322351 -1.846887 67 1 0 2.713203 -5.317513 -1.496339 68 6 0 3.713071 -4.164875 -3.013910 69 1 0 4.029938 -5.034141 -3.581851 70 6 0 4.067891 -2.887380 -3.432306 71 1 0 4.684429 -2.757739 -4.317586 72 6 0 3.670085 -1.750495 -2.719848 73 6 0 4.169111 -0.404829 -3.189931 74 1 0 3.612367 -0.048083 -4.063755 75 1 0 5.216173 -0.486469 -3.494879 76 1 0 4.115833 0.353891 -2.408336 77 1 0 1.372677 -4.425517 0.223082 78 1 0 1.042653 -2.696463 0.349724 79 1 0 2.512655 -3.359814 1.048676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0542107 0.0332984 0.0327740 Leave Link 202 at Sun Oct 29 09:54:42 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5577.7503629231 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2617179617 Hartrees. Nuclear repulsion after empirical dispersion term = 5577.4886449614 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 09:54:42 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29745 LenP2D= 86886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 771 770 770 770 771 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 09:54:45 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 09:54:45 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997867 0.060226 -0.024808 0.004246 Ang= 7.49 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999082 0.033006 0.026517 -0.006461 Ang= 4.91 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.18D-01 Max alpha theta= 4.472 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 09:54:46 2023, MaxMem= 1073741824 cpu: 10.0 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.22126047430 DIIS: error= 6.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.22126047430 IErMin= 1 ErrMin= 6.53D-03 ErrMax= 6.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 50.309 Goal= None Shift= 0.000 GapD= 50.309 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.30D-04 MaxDP=2.10D-02 OVMax= 4.17D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.29D-04 CP: 9.99D-01 E= -2029.28240489812 Delta-E= -0.061144423822 Rises=F Damp=F DIIS: error= 9.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28240489812 IErMin= 2 ErrMin= 9.37D-04 ErrMax= 9.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 3.04D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Coeff-Com: -0.707D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.701D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=5.49D-03 DE=-6.11D-02 OVMax= 8.34D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.69D-05 CP: 9.99D-01 1.08D+00 E= -2029.28290455522 Delta-E= -0.000499657100 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28290455522 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 3.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: -0.463D-01 0.614D+00 0.432D+00 Coeff-En: 0.000D+00 0.423D-01 0.958D+00 Coeff: -0.461D-01 0.611D+00 0.435D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=3.30D-03 DE=-5.00D-04 OVMax= 7.96D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.81D-05 CP: 9.99D-01 1.09D+00 5.63D-01 E= -2029.28329464482 Delta-E= -0.000390089598 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28329464482 IErMin= 4 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 3.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.151D-01 0.178D+00 0.277D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.126D+00 0.874D+00 Coeff: -0.151D-01 0.178D+00 0.277D+00 0.561D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.37D-03 DE=-3.90D-04 OVMax= 3.55D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.13D-05 CP: 9.99D-01 1.09D+00 6.44D-01 6.75D-01 E= -2029.28334422808 Delta-E= -0.000049583260 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28334422808 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 5.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.188D-02 0.903D-02 0.114D+00 0.387D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.193D+00 0.807D+00 Coeff: -0.187D-02 0.902D-02 0.114D+00 0.387D+00 0.492D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=5.26D-04 DE=-4.96D-05 OVMax= 1.51D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2029.28359235735 Delta-E= -0.000248129269 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28359235735 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 3.24D-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= 0.160 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=5.26D-04 DE=-2.48D-04 OVMax= 1.40D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -2029.28361201709 Delta-E= -0.000019659743 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28361201709 IErMin= 2 ErrMin= 9.40D-05 ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D+00 0.689D+00 Coeff: 0.311D+00 0.689D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=9.52D-04 DE=-1.97D-05 OVMax= 2.45D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.00D+00 E= -2029.28359786729 Delta-E= 0.000014149807 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28361201709 IErMin= 2 ErrMin= 9.40D-05 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.21D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.324D-02 0.595D+00 0.402D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: 0.146D-02 0.614D+00 0.384D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=5.39D-04 DE= 1.41D-05 OVMax= 1.41D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.01D+00 4.59D-01 E= -2029.28362409563 Delta-E= -0.000026228341 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28362409563 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.391D+00 0.242D+00 0.371D+00 Coeff: -0.351D-02 0.391D+00 0.242D+00 0.371D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=6.80D-05 DE=-2.62D-05 OVMax= 1.69D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.54D-07 CP: 1.00D+00 1.01D+00 4.14D-01 4.25D-01 E= -2029.28362461638 Delta-E= -0.000000520750 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28362461638 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-09 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.198D+00 0.122D+00 0.209D+00 0.473D+00 Coeff: -0.208D-02 0.198D+00 0.122D+00 0.209D+00 0.473D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=2.12D-05 DE=-5.21D-07 OVMax= 2.29D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.01D+00 4.13D-01 4.31D-01 6.60D-01 E= -2029.28362462387 Delta-E= -0.000000007491 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28362462387 IErMin= 6 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 6.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-03 0.869D-01 0.533D-01 0.941D-01 0.259D+00 0.508D+00 Coeff: -0.949D-03 0.869D-01 0.533D-01 0.941D-01 0.259D+00 0.508D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=3.27D-06 DE=-7.49D-09 OVMax= 8.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.01D+00 4.14D-01 4.28D-01 6.88D-01 CP: 8.37D-01 E= -2029.28362462419 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28362462419 IErMin= 7 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03 0.201D-01 0.123D-01 0.228D-01 0.804D-01 0.315D+00 Coeff-Com: 0.550D+00 Coeff: -0.234D-03 0.201D-01 0.123D-01 0.228D-01 0.804D-01 0.315D+00 Coeff: 0.550D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.14D-06 DE=-3.21D-10 OVMax= 3.15D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.01D+00 4.14D-01 4.30D-01 6.89D-01 CP: 8.66D-01 7.35D-01 E= -2029.28362462425 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28362462425 IErMin= 8 ErrMin= 6.96D-08 ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05-0.502D-03-0.326D-03-0.107D-03 0.863D-02 0.104D+00 Coeff-Com: 0.293D+00 0.596D+00 Coeff: -0.210D-05-0.502D-03-0.326D-03-0.107D-03 0.863D-02 0.104D+00 Coeff: 0.293D+00 0.596D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=3.33D-07 DE=-6.18D-11 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -2029.28362462 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0225 KE= 1.984615425718D+03 PE=-1.587053695241D+04 EE= 6.279149257104D+03 Leave Link 502 at Sun Oct 29 09:58:47 2023, MaxMem= 1073741824 cpu: 1916.6 elap: 240.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29745 LenP2D= 86886. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 09:58:49 2023, MaxMem= 1073741824 cpu: 16.1 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 09:58:49 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:00:22 2023, MaxMem= 1073741824 cpu: 740.1 elap: 92.7 (Enter /opt/g16/l716.exe) Dipole =-1.04756533D+00 1.01348619D+00 1.25795432D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000234980 0.000779505 -0.000102242 2 13 -0.002466431 -0.000272364 -0.002086348 3 6 0.000530224 0.001222864 -0.000007404 4 6 0.000904298 0.000171950 -0.000082902 5 1 -0.000481929 0.000332619 0.000130795 6 6 0.000104889 -0.000256523 -0.000248736 7 1 -0.000125030 0.000067495 0.000118192 8 6 -0.000734262 -0.000364705 0.000042623 9 1 0.000050666 0.000022892 0.000010471 10 6 0.000652856 0.000684386 0.000109842 11 6 -0.000451344 -0.000113005 -0.000218310 12 1 0.000018499 0.000034816 0.000063839 13 6 0.000693996 0.000242041 0.000154130 14 1 0.000036758 -0.000048195 -0.000258410 15 6 0.000269810 -0.000744612 -0.000891571 16 1 -0.000326436 0.000340333 0.000140923 17 6 -0.004245584 0.001304781 0.002337903 18 6 0.000299052 0.000064019 0.000830855 19 6 -0.000206552 -0.000038166 -0.001122313 20 6 0.000523428 0.000836959 0.000658785 21 6 -0.000441644 -0.000847088 -0.000804087 22 1 -0.000329692 0.000052449 -0.000100176 23 1 -0.000152547 -0.000053292 0.000255956 24 1 0.000237350 0.000076901 0.000207917 25 6 -0.000950642 -0.000662278 -0.000601409 26 1 0.000310450 0.000150208 0.000004090 27 1 0.000269779 0.000059881 -0.000261472 28 1 -0.000002372 -0.000055286 -0.000055414 29 6 0.000004043 -0.000385499 -0.000309764 30 1 -0.000121248 0.000116082 0.000141678 31 1 0.000057426 0.000538675 0.000148517 32 1 0.000073549 -0.000065066 0.000225889 33 6 -0.000514879 0.000770021 -0.000436624 34 6 0.001284790 0.000144002 -0.000016085 35 6 0.000064588 -0.000142938 0.000233186 36 1 -0.000086334 0.000023572 0.000002993 37 6 -0.000166414 0.000122921 0.000072889 38 1 -0.000069244 -0.000053935 0.000080990 39 6 0.000005601 0.000122073 0.000089266 40 1 0.000057677 0.000057268 -0.000085735 41 6 0.000656055 0.000295475 -0.000494240 42 6 0.000175038 -0.000548648 0.000060068 43 1 -0.000427749 0.000148300 0.000149589 44 1 -0.000075533 0.000184599 -0.000288173 45 1 0.000125159 0.000000681 0.000049361 46 6 -0.002217726 0.000011281 -0.000533552 47 1 0.000093794 -0.000170023 0.000103138 48 1 -0.000112452 -0.000471233 0.000610332 49 1 -0.001105783 -0.000319291 0.000503441 50 6 -0.005092339 -0.002250269 0.000966146 51 53 -0.000374078 -0.000026869 0.000694799 52 53 -0.000694208 -0.000772076 -0.001614620 53 53 0.001773558 -0.000405750 0.001183113 54 53 -0.000327657 -0.000205880 0.000229133 55 7 -0.001798672 -0.001042477 -0.000525430 56 7 0.001226757 -0.001010711 0.001363065 57 7 0.006351225 -0.000388580 -0.003334244 58 7 0.003522826 0.002233769 0.002814253 59 6 0.003723912 -0.000030593 0.000363570 60 1 0.000565900 -0.000227577 0.000927523 61 1 -0.000088852 -0.000694086 -0.000050943 62 1 0.000151418 0.000176041 -0.000026536 63 6 -0.002396461 0.001358417 0.000196744 64 6 -0.000485195 -0.001739294 -0.000197504 65 6 -0.000769700 -0.000814946 0.000155059 66 6 0.000848247 0.000511197 -0.000423603 67 1 -0.000050845 0.000171789 -0.000112682 68 6 -0.000608099 0.000845931 0.000862251 69 1 -0.000076841 0.000071475 0.000017261 70 6 -0.000222835 -0.001309644 0.000228963 71 1 0.000028955 -0.000005849 0.000010147 72 6 0.001981977 0.000639300 -0.000832847 73 6 -0.001881493 -0.000838076 -0.000217966 74 1 0.000003322 0.000440852 -0.000738775 75 1 0.000012599 -0.000134755 -0.000339977 76 1 -0.000557835 0.000121438 -0.000201082 77 1 0.000322082 -0.000194983 -0.000176707 78 1 0.003072787 0.001870598 -0.000172631 79 1 -0.000083387 0.000284709 0.000420831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006351225 RMS 0.001021700 Leave Link 716 at Sun Oct 29 10:00:22 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.019307641 RMS 0.002391826 Search for a local minimum. Step number 60 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23918D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 60 58 DE= 7.54D-04 DEPred=-4.23D-03 R=-1.78D-01 Trust test=-1.78D-01 RLast= 8.12D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64224. Iteration 1 RMS(Cart)= 0.12964673 RMS(Int)= 0.00256886 Iteration 2 RMS(Cart)= 0.00793425 RMS(Int)= 0.00010324 Iteration 3 RMS(Cart)= 0.00002520 RMS(Int)= 0.00010262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010262 ITry= 1 IFail=0 DXMaxC= 6.01D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76167 0.00030 -0.00438 0.00000 -0.00438 4.75729 R2 4.73800 0.00030 0.00290 0.00000 0.00290 4.74090 R3 3.65450 0.00010 -0.01234 0.00000 -0.01234 3.64215 R4 3.61005 -0.00172 0.00225 0.00000 0.00224 3.61229 R5 4.73816 0.00016 -0.00119 0.00000 -0.00119 4.73697 R6 4.76910 0.00014 -0.00655 0.00000 -0.00655 4.76255 R7 3.62513 -0.00003 0.02028 0.00000 0.02009 3.64523 R8 3.61479 0.00023 -0.00017 0.00000 0.00011 3.61490 R9 2.62003 -0.00034 0.00112 0.00000 0.00112 2.62114 R10 2.71293 -0.00680 -0.00072 0.00000 -0.00073 2.71220 R11 2.69310 0.00180 -0.00285 0.00000 -0.00285 2.69024 R12 2.04772 -0.00056 -0.00021 0.00000 -0.00021 2.04751 R13 2.65576 0.00276 -0.00028 0.00000 -0.00027 2.65549 R14 2.05043 -0.00007 0.00009 0.00000 0.00009 2.05052 R15 2.58852 0.00397 0.00123 0.00000 0.00123 2.58976 R16 2.05137 0.00002 0.00009 0.00000 0.00009 2.05146 R17 2.68302 0.00025 -0.00156 0.00000 -0.00156 2.68146 R18 2.67860 0.00106 0.00080 0.00000 0.00081 2.67941 R19 2.73545 -0.00549 -0.00188 0.00000 -0.00188 2.73356 R20 2.05166 0.00004 0.00008 0.00000 0.00008 2.05175 R21 2.59115 0.00356 -0.00044 0.00000 -0.00043 2.59071 R22 2.05035 -0.00004 0.00008 0.00000 0.00008 2.05043 R23 2.65453 0.00308 0.00111 0.00000 0.00111 2.65564 R24 2.04757 0.00013 0.00018 0.00000 0.00018 2.04774 R25 2.62248 -0.00120 -0.00075 0.00000 -0.00075 2.62173 R26 2.70894 -0.00711 0.00131 0.00000 0.00131 2.71025 R27 2.69693 -0.00064 -0.00029 0.00000 -0.00029 2.69664 R28 2.91607 0.00030 0.00007 0.00000 0.00007 2.91613 R29 2.58161 0.00083 0.00050 0.00000 0.00051 2.58211 R30 2.53369 0.00037 0.00269 0.00000 0.00269 2.53638 R31 2.92085 0.00086 0.00172 0.00000 0.00172 2.92257 R32 2.92197 -0.00050 -0.00145 0.00000 -0.00145 2.92052 R33 2.91474 0.00003 0.00053 0.00000 0.00053 2.91527 R34 2.05933 0.00024 -0.00040 0.00000 -0.00040 2.05893 R35 2.05646 -0.00003 -0.00043 0.00000 -0.00043 2.05603 R36 2.06687 -0.00016 -0.00016 0.00000 -0.00016 2.06670 R37 2.06784 0.00008 0.00015 0.00000 0.00015 2.06799 R38 2.06049 0.00008 0.00066 0.00000 0.00066 2.06114 R39 2.06114 -0.00008 0.00037 0.00000 0.00037 2.06151 R40 2.05680 0.00015 0.00052 0.00000 0.00052 2.05732 R41 2.06229 -0.00023 -0.00012 0.00000 -0.00012 2.06217 R42 2.06646 -0.00022 -0.00043 0.00000 -0.00043 2.06603 R43 2.66132 0.00061 0.00279 0.00000 0.00279 2.66412 R44 2.65847 0.00093 -0.00057 0.00000 -0.00057 2.65789 R45 2.69828 -0.00164 -0.00136 0.00000 -0.00136 2.69692 R46 2.64441 -0.00015 -0.00164 0.00000 -0.00164 2.64277 R47 2.85185 -0.00025 -0.00081 0.00000 -0.00081 2.85104 R48 2.05255 -0.00008 -0.00003 0.00000 -0.00003 2.05252 R49 2.63083 0.00027 0.00109 0.00000 0.00109 2.63192 R50 2.05160 -0.00003 0.00009 0.00000 0.00009 2.05168 R51 2.63052 0.00023 -0.00100 0.00000 -0.00100 2.62952 R52 2.05270 -0.00004 0.00014 0.00000 0.00014 2.05284 R53 2.64272 -0.00016 0.00131 0.00000 0.00131 2.64403 R54 2.84059 0.00339 0.00246 0.00000 0.00246 2.84305 R55 2.06664 0.00008 0.00065 0.00000 0.00065 2.06729 R56 2.06479 -0.00015 -0.00005 0.00000 -0.00005 2.06475 R57 2.06429 -0.00002 0.00064 0.00000 0.00064 2.06493 R58 2.06523 0.00002 0.00032 0.00000 0.00032 2.06555 R59 2.06105 -0.00045 -0.00160 0.00000 -0.00160 2.05946 R60 2.06745 0.00094 0.00108 0.00000 0.00108 2.06852 R61 2.54016 0.00223 0.00693 0.00000 0.00670 2.54686 R62 2.54045 -0.00321 -0.00628 0.00000 -0.00619 2.53426 R63 2.81963 0.00112 0.00345 0.00000 0.00345 2.82308 R64 2.68525 -0.00129 0.00275 0.00000 0.00275 2.68801 R65 2.06577 -0.00044 -0.00067 0.00000 -0.00067 2.06510 R66 2.06478 -0.00036 -0.00240 0.00000 -0.00240 2.06238 R67 2.05600 -0.00017 0.00146 0.00000 0.00146 2.05746 R68 2.66560 0.00000 -0.00193 0.00000 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-1.58640 D130 3.12699 -0.00001 0.00043 0.00000 0.00043 3.12743 D131 -0.03048 -0.00004 0.00079 0.00000 0.00079 -0.02969 D132 -0.05328 -0.00001 0.00031 0.00000 0.00031 -0.05297 D133 3.07243 -0.00004 0.00067 0.00000 0.00067 3.07309 D134 -1.20752 0.00037 -0.00481 0.00000 -0.00481 -1.21232 D135 2.97533 0.00030 -0.00442 0.00000 -0.00442 2.97091 D136 0.88856 0.00017 -0.00619 0.00000 -0.00619 0.88237 D137 1.97428 0.00038 -0.00483 0.00000 -0.00483 1.96945 D138 -0.12605 0.00031 -0.00444 0.00000 -0.00444 -0.13050 D139 -2.21282 0.00017 -0.00622 0.00000 -0.00622 -2.21904 D140 3.13588 0.00006 -0.00035 0.00000 -0.00035 3.13553 D141 -0.02566 -0.00001 0.00015 0.00000 0.00015 -0.02551 D142 -0.02178 0.00003 0.00002 0.00000 0.00002 -0.02177 D143 3.09986 -0.00004 0.00052 0.00000 0.00052 3.10038 D144 -3.10910 0.00006 -0.00290 0.00000 -0.00290 -3.11201 D145 0.02781 -0.00001 -0.00091 0.00000 -0.00091 0.02690 D146 0.01252 -0.00001 -0.00239 0.00000 -0.00239 0.01013 D147 -3.13375 -0.00008 -0.00040 0.00000 -0.00040 -3.13415 D148 0.02639 0.00008 0.00072 0.00000 0.00072 0.02711 D149 -3.09609 0.00028 -0.00435 0.00000 -0.00436 -3.10044 D150 -3.11982 0.00001 0.00268 0.00000 0.00269 -3.11714 D151 0.04089 0.00021 -0.00238 0.00000 -0.00239 0.03850 D152 2.67333 0.00010 -0.05169 0.00000 -0.05168 2.62164 D153 0.56066 -0.00003 -0.05365 0.00000 -0.05365 0.50701 D154 -1.52506 0.00005 -0.05200 0.00000 -0.05199 -1.57705 D155 -0.48803 -0.00012 -0.04649 0.00000 -0.04650 -0.53453 D156 -2.60070 -0.00026 -0.04846 0.00000 -0.04846 -2.64916 D157 1.59677 -0.00018 -0.04680 0.00000 -0.04681 1.54997 D158 0.15060 -0.00012 0.00095 0.00000 0.00089 0.15149 D159 2.75879 0.00573 -0.07637 0.00000 -0.07620 2.68258 D160 -2.90942 -0.00318 -0.03269 0.00000 -0.03269 -2.94210 D161 -0.30123 0.00266 -0.11001 0.00000 -0.10978 -0.41101 D162 -0.15102 0.00013 -0.00179 0.00000 -0.00171 -0.15273 D163 -3.08469 -0.00068 -0.03053 0.00000 -0.03078 -3.11547 D164 2.90471 0.00316 0.03392 0.00000 0.03414 2.93885 D165 -0.02896 0.00235 0.00519 0.00000 0.00506 -0.02389 D166 1.27704 0.00159 0.07999 0.00000 0.08000 1.35704 D167 -0.75899 0.00116 0.06355 0.00000 0.06360 -0.69539 D168 -2.89103 0.00194 0.06992 0.00000 0.06997 -2.82106 D169 -1.76914 -0.00183 0.04039 0.00000 0.04032 -1.72882 D170 2.47801 -0.00226 0.02395 0.00000 0.02393 2.50194 D171 0.34597 -0.00148 0.03032 0.00000 0.03030 0.37627 D172 1.23869 0.00366 0.05146 0.00000 0.05139 1.29009 D173 -1.82190 0.00344 0.03795 0.00000 0.03786 -1.78404 D174 -2.24744 0.00667 0.09327 0.00000 0.09335 -2.15409 D175 0.97515 0.00645 0.07976 0.00000 0.07982 1.05497 D176 -0.04482 0.00037 -0.02257 0.00000 -0.02253 -0.06734 D177 3.13953 -0.00064 -0.01815 0.00000 -0.01811 3.12142 D178 3.01645 0.00073 -0.00971 0.00000 -0.00972 3.00673 D179 -0.08239 -0.00029 -0.00530 0.00000 -0.00530 -0.08769 D180 -3.14023 0.00048 0.01425 0.00000 0.01428 -3.12595 D181 0.03933 0.00180 0.01731 0.00000 0.01734 0.05667 D182 0.08439 0.00050 0.00030 0.00000 0.00030 0.08468 D183 -3.01924 0.00182 0.00336 0.00000 0.00336 -3.01588 D184 2.79376 -0.00033 -0.00809 0.00000 -0.00810 2.78566 D185 0.68698 -0.00033 -0.01196 0.00000 -0.01196 0.67502 D186 -1.40695 -0.00031 -0.01043 0.00000 -0.01043 -1.41738 D187 -0.39085 0.00063 -0.01266 0.00000 -0.01266 -0.40351 D188 -2.49762 0.00063 -0.01653 0.00000 -0.01652 -2.51415 D189 1.69163 0.00065 -0.01499 0.00000 -0.01499 1.67663 D190 -3.11849 0.00019 0.00206 0.00000 0.00206 -3.11643 D191 0.02601 -0.00017 0.00505 0.00000 0.00506 0.03107 D192 0.06491 -0.00070 0.00629 0.00000 0.00630 0.07121 D193 -3.07377 -0.00106 0.00928 0.00000 0.00930 -3.06447 D194 -3.13693 0.00008 -0.00123 0.00000 -0.00124 -3.13817 D195 0.02716 0.00031 0.00013 0.00000 0.00013 0.02729 D196 0.00761 -0.00028 0.00180 0.00000 0.00180 0.00941 D197 -3.11148 -0.00005 0.00316 0.00000 0.00317 -3.10832 D198 3.09365 -0.00053 -0.00147 0.00000 -0.00146 3.09219 D199 -0.02477 -0.00007 -0.00550 0.00000 -0.00551 -0.03028 D200 -0.02544 -0.00030 -0.00010 0.00000 -0.00010 -0.02553 D201 3.13932 0.00016 -0.00414 0.00000 -0.00414 3.13518 D202 -0.03049 -0.00030 0.00541 0.00000 0.00541 -0.02507 D203 3.07517 -0.00150 0.00219 0.00000 0.00220 3.07737 D204 3.13397 0.00015 0.00143 0.00000 0.00143 3.13540 D205 -0.04356 -0.00105 -0.00179 0.00000 -0.00178 -0.04535 D206 -1.81984 -0.00038 0.06942 0.00000 0.06942 -1.75042 D207 2.40068 -0.00080 0.06593 0.00000 0.06593 2.46661 D208 0.31775 -0.00013 0.06446 0.00000 0.06446 0.38221 D209 1.35961 0.00094 0.07264 0.00000 0.07264 1.43225 D210 -0.70306 0.00052 0.06915 0.00000 0.06915 -0.63391 D211 -2.78599 0.00119 0.06768 0.00000 0.06768 -2.71831 Item Value Threshold Converged? Maximum Force 0.019308 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.600582 0.001800 NO RMS Displacement 0.129876 0.001200 NO Predicted change in Energy=-4.321672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:00:22 2023, MaxMem= 1073741824 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.23D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.244335 -0.139467 -1.018578 2 13 0 2.663236 0.039705 0.884764 3 6 0 -1.255348 2.491134 0.059883 4 6 0 -2.420313 3.240187 0.135262 5 1 0 -3.355896 2.715600 0.288431 6 6 0 -2.433970 4.637765 -0.010475 7 1 0 -3.370629 5.178955 0.074361 8 6 0 -1.260942 5.290287 -0.286751 9 1 0 -1.238863 6.367344 -0.420767 10 6 0 -0.048250 4.568660 -0.435415 11 6 0 1.123037 5.287454 -0.784427 12 1 0 1.047052 6.362918 -0.912598 13 6 0 2.317802 4.639781 -0.964834 14 1 0 3.215250 5.183846 -1.240325 15 6 0 2.375144 3.248436 -0.775752 16 1 0 3.323352 2.735404 -0.884967 17 6 0 1.264816 2.499158 -0.414480 18 6 0 -0.010590 3.134417 -0.251016 19 6 0 -2.129296 0.547867 1.237221 20 6 0 -2.058542 1.030736 2.701171 21 6 0 -1.920859 -0.173276 3.662026 22 1 0 -1.076243 -0.809609 3.399727 23 1 0 -2.824272 -0.778340 3.700674 24 1 0 -1.735063 0.219427 4.665688 25 6 0 -3.345287 1.788725 3.098956 26 1 0 -3.237959 2.116885 4.137393 27 1 0 -4.219914 1.139222 3.045813 28 1 0 -3.512060 2.673881 2.483526 29 6 0 -0.836834 1.945616 2.925505 30 1 0 -0.959323 2.928097 2.472771 31 1 0 0.075559 1.490359 2.536767 32 1 0 -0.704829 2.087445 4.001498 33 6 0 -3.687698 -1.414474 1.441396 34 6 0 -5.066072 -1.135355 1.539815 35 6 0 -5.882176 -2.055391 2.205619 36 1 0 -6.943487 -1.844209 2.299125 37 6 0 -5.357796 -3.235164 2.728041 38 1 0 -6.004737 -3.935797 3.247015 39 6 0 -4.006535 -3.522638 2.561690 40 1 0 -3.596941 -4.453861 2.942663 41 6 0 -3.152851 -2.630270 1.904008 42 6 0 -5.674354 0.091502 0.906568 43 1 0 -5.372775 1.019921 1.400374 44 1 0 -6.764848 0.036381 0.946554 45 1 0 -5.381556 0.183814 -0.142133 46 6 0 -1.708608 -2.996004 1.694585 47 1 0 -1.346141 -3.638903 2.500833 48 1 0 -1.055835 -2.124836 1.643044 49 1 0 -1.588247 -3.539953 0.752346 50 6 0 1.816536 0.307044 -1.265017 51 53 0 -3.765302 1.090325 -2.603450 52 53 0 -1.082876 -2.063582 -2.133370 53 53 0 1.872570 -1.176506 2.929072 54 53 0 4.903204 1.139584 1.237463 55 7 0 -1.403163 1.083302 0.211025 56 7 0 -2.855523 -0.475582 0.761157 57 7 0 1.499405 1.104293 -0.225676 58 7 0 2.524302 -0.753854 -0.850238 59 6 0 1.463130 0.637162 -2.678486 60 1 0 2.159337 1.388709 -3.058871 61 1 0 0.462040 1.069841 -2.719506 62 1 0 1.511772 -0.251621 -3.305459 63 6 0 3.050228 -1.782513 -1.680042 64 6 0 2.685101 -3.116577 -1.408377 65 6 0 1.831608 -3.480512 -0.223108 66 6 0 3.180079 -4.127865 -2.236259 67 1 0 2.881275 -5.154253 -2.043525 68 6 0 4.046025 -3.839845 -3.287166 69 1 0 4.418490 -4.637552 -3.922483 70 6 0 4.453419 -2.527337 -3.500245 71 1 0 5.164966 -2.300388 -4.289349 72 6 0 3.981315 -1.481228 -2.699551 73 6 0 4.528270 -0.092731 -2.930775 74 1 0 4.025374 0.414582 -3.762021 75 1 0 5.587981 -0.151822 -3.193295 76 1 0 4.444836 0.535817 -2.042605 77 1 0 1.365866 -4.458083 -0.370971 78 1 0 1.044884 -2.752120 -0.045349 79 1 0 2.436978 -3.536361 0.689020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0540715 0.0337263 0.0330324 Leave Link 202 at Sun Oct 29 10:00:22 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5568.1366730895 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2618948634 Hartrees. Nuclear repulsion after empirical dispersion term = 5567.8747782261 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:00:22 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29600 LenP2D= 86538. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.17D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 776 765 771 776 776 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:00:25 2023, MaxMem= 1073741824 cpu: 24.3 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:00:26 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Lowest energy guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999823 0.016695 -0.008537 0.001484 Ang= 2.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998915 -0.043537 0.016330 -0.002682 Ang= -5.34 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.58D-01 Max alpha theta= 5.410 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 10:00:27 2023, MaxMem= 1073741824 cpu: 10.0 elap: 1.3 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28467254702 DIIS: error= 3.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28467254702 IErMin= 1 ErrMin= 3.67D-04 ErrMax= 3.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-05 BMatP= 6.91D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 52.121 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=7.28D-03 OVMax= 2.05D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -2029.28464975709 Delta-E= 0.000022789927 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28467254702 IErMin= 2 ErrMin= 8.22D-05 ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 6.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00 0.873D+00 Coeff: 0.127D+00 0.873D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.08D-03 DE= 2.28D-05 OVMax= 1.41D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.01D+00 E= -2029.28465025948 Delta-E= -0.000000502390 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2029.28467254702 IErMin= 3 ErrMin= 8.08D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 7.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.553D+00 0.453D+00 Coeff: -0.589D-02 0.553D+00 0.453D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=7.36D-04 DE=-5.02D-07 OVMax= 9.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28462033269 Delta-E= 0.000029926798 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28462033269 IErMin= 1 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=7.36D-04 DE= 2.99D-05 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 E= -2029.28464174541 Delta-E= -0.000021412723 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28464174541 IErMin= 2 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D+00 0.809D+00 Coeff: 0.191D+00 0.809D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=9.48D-04 DE=-2.14D-05 OVMax= 1.90D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.08D-06 CP: 1.00D+00 1.01D+00 E= -2029.28463169920 Delta-E= 0.000010046207 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28464174541 IErMin= 2 ErrMin= 6.58D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 4.92D-06 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: -0.240D-02 0.639D+00 0.363D+00 Coeff-En: 0.000D+00 0.694D+00 0.306D+00 Coeff: -0.117D-02 0.667D+00 0.334D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=5.42D-04 DE= 1.00D-05 OVMax= 1.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.40D-07 CP: 1.00D+00 1.01D+00 4.32D-01 E= -2029.28464638713 Delta-E= -0.000014687930 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28464638713 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.409D+00 0.195D+00 0.400D+00 Coeff: -0.364D-02 0.409D+00 0.195D+00 0.400D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=7.34D-05 DE=-1.47D-05 OVMax= 1.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.01D+00 3.68D-01 5.23D-01 E= -2029.28464662536 Delta-E= -0.000000238231 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28464662536 IErMin= 5 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.238D+00 0.109D+00 0.277D+00 0.378D+00 Coeff: -0.234D-02 0.238D+00 0.109D+00 0.277D+00 0.378D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=2.27D-05 DE=-2.38D-07 OVMax= 3.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.01D+00 3.69D-01 5.20D-01 5.78D-01 E= -2029.28464663584 Delta-E= -0.000000010480 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28464663584 IErMin= 6 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-03 0.894D-01 0.408D-01 0.107D+00 0.180D+00 0.584D+00 Coeff: -0.899D-03 0.894D-01 0.408D-01 0.107D+00 0.180D+00 0.584D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.39D-06 DE=-1.05D-08 OVMax= 3.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.01D+00 3.69D-01 5.21D-01 5.93D-01 CP: 9.36D-01 E= -2029.28464663591 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28464663591 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.114D-01 0.509D-02 0.152D-01 0.467D-01 0.416D+00 Coeff-Com: 0.505D+00 Coeff: -0.127D-03 0.114D-01 0.509D-02 0.152D-01 0.467D-01 0.416D+00 Coeff: 0.505D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.22D-06 DE=-6.55D-11 OVMax= 1.82D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.01D+00 3.69D-01 5.22D-01 6.04D-01 CP: 9.45D-01 6.38D-01 E= -2029.28464663599 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28464663599 IErMin= 8 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-12 BMatP= 6.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.218D-02-0.109D-02-0.154D-02 0.972D-02 0.184D+00 Coeff-Com: 0.292D+00 0.520D+00 Coeff: 0.147D-04-0.218D-02-0.109D-02-0.154D-02 0.972D-02 0.184D+00 Coeff: 0.292D+00 0.520D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=2.91D-07 DE=-8.28D-11 OVMax= 6.58D-07 SCF Done: E(RB3LYP) = -2029.28464664 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0225 KE= 1.984600974649D+03 PE=-1.585143718175D+04 EE= 6.269676782237D+03 Leave Link 502 at Sun Oct 29 10:04:08 2023, MaxMem= 1073741824 cpu: 1764.7 elap: 221.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29600 LenP2D= 86538. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:04:10 2023, MaxMem= 1073741824 cpu: 16.1 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:04:10 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:05:42 2023, MaxMem= 1073741824 cpu: 736.2 elap: 92.2 (Enter /opt/g16/l716.exe) Dipole =-8.75655400D-01 9.39791732D-01 1.21827752D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000305767 -0.000106292 0.000068380 2 13 -0.000833450 -0.000016203 -0.000562130 3 6 0.000264168 0.000864922 -0.000263214 4 6 0.000311556 -0.000091243 -0.000205799 5 1 -0.000293397 0.000186289 -0.000044856 6 6 0.000060847 0.000022689 -0.000129715 7 1 -0.000068874 -0.000006491 0.000076917 8 6 -0.000224488 -0.000193341 0.000068454 9 1 0.000006706 -0.000005414 -0.000005885 10 6 0.000199468 0.000508812 0.000022183 11 6 -0.000043032 -0.000088424 -0.000124427 12 1 0.000029712 -0.000003325 0.000071505 13 6 0.000233530 0.000034978 -0.000044132 14 1 0.000029299 -0.000037276 -0.000117352 15 6 0.000178240 -0.000378830 -0.000364774 16 1 -0.000011016 0.000102480 0.000110892 17 6 -0.001228518 0.000889082 0.002034925 18 6 0.000008808 -0.000123746 0.000392681 19 6 0.000485527 0.000401040 0.000060579 20 6 -0.000008722 0.000234046 0.000169462 21 6 -0.000247007 -0.000642334 -0.000362022 22 1 0.000147783 0.000260196 -0.000079395 23 1 0.000058265 -0.000267274 0.000279524 24 1 0.000195292 -0.000020504 0.000132959 25 6 -0.000388760 -0.000432584 -0.000215158 26 1 0.000115848 0.000060264 -0.000018976 27 1 -0.000051456 0.000070688 -0.000253228 28 1 -0.000049680 -0.000082192 0.000003613 29 6 -0.000078337 -0.000067267 0.000095735 30 1 -0.000124019 0.000170729 0.000224274 31 1 0.000066572 0.000215094 0.000058644 32 1 0.000023436 0.000054601 0.000156207 33 6 0.000236628 0.000610844 -0.000226129 34 6 0.000074874 0.000141788 -0.000055503 35 6 0.000034616 -0.000285653 0.000161309 36 1 -0.000069649 0.000037908 0.000029276 37 6 0.000103292 0.000130171 0.000096588 38 1 -0.000043567 -0.000019662 0.000079846 39 6 -0.000115078 0.000130282 0.000092673 40 1 -0.000002405 0.000059954 -0.000007511 41 6 0.000411957 0.000006180 -0.000574115 42 6 0.000400851 -0.000154455 0.000199644 43 1 -0.000326234 -0.000092324 0.000334658 44 1 -0.000045990 0.000115993 -0.000222081 45 1 0.000237256 -0.000035088 0.000051938 46 6 -0.001487534 0.000081357 0.000083783 47 1 0.000019179 0.000031940 0.000015798 48 1 -0.000194741 -0.000362164 0.000293010 49 1 -0.000596593 -0.000261784 0.000230385 50 6 -0.002313685 -0.000170660 0.000240160 51 53 -0.000171253 -0.000084740 0.000535318 52 53 -0.000064588 0.000341260 -0.000223518 53 53 0.000753808 0.000045179 0.000514490 54 53 -0.000464562 -0.000348582 -0.000014089 55 7 -0.001150546 -0.000790565 -0.000470222 56 7 0.000135256 0.000013325 -0.000312402 57 7 0.002173073 -0.000930267 -0.003026932 58 7 0.001401032 0.001011022 0.002094729 59 6 0.001035019 -0.000795282 0.000226544 60 1 0.000274889 0.000002004 0.000053696 61 1 0.000234277 -0.000231477 -0.000080814 62 1 0.000115050 -0.000079874 0.000090117 63 6 -0.001346428 0.001045244 -0.000054836 64 6 -0.000356396 -0.001903294 0.000143155 65 6 -0.000614644 -0.000506969 -0.000282184 66 6 0.000591554 0.000396211 -0.000462204 67 1 -0.000031712 0.000116074 -0.000088246 68 6 -0.000458831 0.000715016 0.000492326 69 1 -0.000061734 0.000049700 -0.000027570 70 6 -0.000094869 -0.000966944 0.000203838 71 1 0.000016835 -0.000006230 0.000005485 72 6 0.001298458 0.000442949 -0.000677070 73 6 -0.000490640 -0.000242178 0.000127506 74 1 0.000147321 0.000017000 -0.000329596 75 1 0.000018712 -0.000052619 -0.000276876 76 1 -0.000007326 0.000191700 -0.000156377 77 1 0.000262140 0.000158657 -0.000105077 78 1 0.001499324 0.000831172 -0.000192381 79 1 -0.000036463 0.000084711 0.000233587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026932 RMS 0.000528617 Leave Link 716 at Sun Oct 29 10:05:43 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009157601 RMS 0.001137652 Search for a local minimum. Step number 61 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11377D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 57 59 60 58 61 ITU= 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00151 0.00239 0.00267 0.00312 Eigenvalues --- 0.00333 0.00399 0.00635 0.00776 0.01011 Eigenvalues --- 0.01109 0.01356 0.01483 0.01509 0.01548 Eigenvalues --- 0.01555 0.01569 0.01647 0.01662 0.01748 Eigenvalues --- 0.01799 0.01820 0.01849 0.01916 0.01938 Eigenvalues --- 0.01972 0.01984 0.02019 0.02031 0.02059 Eigenvalues --- 0.02085 0.02102 0.02104 0.02107 0.02123 Eigenvalues --- 0.02127 0.02140 0.02147 0.02153 0.02156 Eigenvalues --- 0.02198 0.02225 0.02256 0.02300 0.02334 Eigenvalues --- 0.02449 0.02795 0.03122 0.03217 0.04064 Eigenvalues --- 0.04476 0.04608 0.05194 0.05248 0.05261 Eigenvalues --- 0.05433 0.05759 0.05766 0.05799 0.05958 Eigenvalues --- 0.06141 0.06267 0.06473 0.06913 0.07086 Eigenvalues --- 0.07126 0.07199 0.07308 0.07355 0.07408 Eigenvalues --- 0.07452 0.07560 0.07686 0.08256 0.08569 Eigenvalues --- 0.08858 0.08877 0.09078 0.09265 0.11233 Eigenvalues --- 0.11853 0.12910 0.13693 0.14019 0.14843 Eigenvalues --- 0.15225 0.15411 0.15762 0.15820 0.15916 Eigenvalues --- 0.15944 0.15981 0.15982 0.15991 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16006 0.16010 0.16011 0.16019 0.16029 Eigenvalues --- 0.16035 0.16039 0.16050 0.16073 0.16093 Eigenvalues --- 0.16106 0.16143 0.16183 0.16225 0.16369 Eigenvalues --- 0.16465 0.16590 0.16947 0.18511 0.19260 Eigenvalues --- 0.19808 0.20528 0.20948 0.22060 0.22087 Eigenvalues --- 0.22140 0.22216 0.23200 0.23458 0.23492 Eigenvalues --- 0.23622 0.23979 0.24172 0.24619 0.24911 Eigenvalues --- 0.25030 0.25058 0.25209 0.25329 0.25744 Eigenvalues --- 0.25901 0.26563 0.27133 0.28136 0.29008 Eigenvalues --- 0.29066 0.29433 0.30674 0.31817 0.32169 Eigenvalues --- 0.32591 0.32860 0.32918 0.33031 0.33161 Eigenvalues --- 0.33214 0.33375 0.33467 0.33483 0.33621 Eigenvalues --- 0.33677 0.33796 0.33836 0.33851 0.33944 Eigenvalues --- 0.33957 0.33979 0.33997 0.34016 0.34042 Eigenvalues --- 0.34049 0.34062 0.34157 0.34238 0.34518 Eigenvalues --- 0.34634 0.34687 0.34818 0.34820 0.34823 Eigenvalues --- 0.34825 0.34917 0.34945 0.34974 0.34983 Eigenvalues --- 0.35048 0.35078 0.35092 0.35266 0.35463 Eigenvalues --- 0.36016 0.37220 0.37544 0.38057 0.39107 Eigenvalues --- 0.39701 0.40321 0.40428 0.40582 0.41046 Eigenvalues --- 0.41235 0.41574 0.41818 0.42431 0.42587 Eigenvalues --- 0.42673 0.42885 0.43445 0.43869 0.45148 Eigenvalues --- 0.45256 0.45398 0.45468 0.45968 0.46320 Eigenvalues --- 0.46552 0.46559 0.48487 0.49931 0.50044 Eigenvalues --- 0.51343 0.56380 0.60483 0.75698 0.91326 Eigenvalues --- 3.67904 RFO step: Lambda=-8.43395536D-04 EMin= 8.10241540D-04 Quartic linear search produced a step of 0.01853. Iteration 1 RMS(Cart)= 0.05752965 RMS(Int)= 0.00050922 Iteration 2 RMS(Cart)= 0.00108072 RMS(Int)= 0.00002275 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002275 ITry= 1 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75729 0.00025 0.00005 0.00231 0.00235 4.75964 R2 4.74090 -0.00029 -0.00003 -0.00207 -0.00210 4.73880 R3 3.64215 0.00035 0.00013 0.00842 0.00852 3.65067 R4 3.61229 -0.00092 -0.00002 -0.00142 -0.00142 3.61086 R5 4.73697 -0.00002 0.00001 -0.00132 -0.00131 4.73566 R6 4.76255 0.00023 0.00007 0.00478 0.00485 4.76740 R7 3.64523 -0.00006 -0.00021 -0.00604 -0.00626 3.63897 R8 3.61490 -0.00042 0.00001 0.00397 0.00395 3.61885 R9 2.62114 -0.00043 -0.00001 -0.00085 -0.00087 2.62028 R10 2.71220 -0.00376 0.00001 0.00022 0.00023 2.71243 R11 2.69024 0.00035 0.00003 0.00295 0.00298 2.69322 R12 2.04751 -0.00035 0.00000 -0.00069 -0.00068 2.04683 R13 2.65549 0.00136 0.00000 0.00049 0.00049 2.65598 R14 2.05052 -0.00006 -0.00000 -0.00009 -0.00009 2.05043 R15 2.58976 0.00190 -0.00001 -0.00016 -0.00018 2.58958 R16 2.05146 -0.00001 -0.00000 -0.00002 -0.00002 2.05144 R17 2.68146 0.00028 0.00002 0.00010 0.00012 2.68158 R18 2.67941 0.00029 -0.00001 -0.00040 -0.00041 2.67900 R19 2.73356 -0.00258 0.00002 -0.00011 -0.00009 2.73347 R20 2.05175 0.00000 -0.00000 0.00002 0.00001 2.05176 R21 2.59071 0.00180 0.00000 0.00024 0.00024 2.59095 R22 2.05043 -0.00005 -0.00000 -0.00003 -0.00003 2.05040 R23 2.65564 0.00147 -0.00001 0.00022 0.00020 2.65584 R24 2.04774 -0.00004 -0.00000 -0.00019 -0.00019 2.04755 R25 2.62173 -0.00078 0.00001 -0.00046 -0.00045 2.62128 R26 2.71025 -0.00327 -0.00001 -0.00047 -0.00048 2.70977 R27 2.69664 0.00082 0.00000 0.00232 0.00232 2.69896 R28 2.91613 -0.00035 -0.00000 -0.00162 -0.00162 2.91451 R29 2.58211 -0.00013 -0.00000 0.00261 0.00260 2.58471 R30 2.53638 -0.00033 -0.00003 -0.00250 -0.00250 2.53388 R31 2.92257 0.00057 -0.00002 0.00127 0.00125 2.92382 R32 2.92052 -0.00045 0.00001 -0.00067 -0.00066 2.91987 R33 2.91527 0.00010 -0.00001 -0.00034 -0.00034 2.91493 R34 2.05893 -0.00027 0.00000 -0.00090 -0.00089 2.05804 R35 2.05603 0.00026 0.00000 0.00067 0.00067 2.05670 R36 2.06670 -0.00012 0.00000 -0.00008 -0.00007 2.06663 R37 2.06799 0.00005 -0.00000 0.00003 0.00003 2.06802 R38 2.06114 -0.00015 -0.00001 -0.00024 -0.00025 2.06090 R39 2.06151 -0.00007 -0.00000 0.00002 0.00001 2.06152 R40 2.05732 0.00023 -0.00001 0.00023 0.00022 2.05754 R41 2.06217 -0.00013 0.00000 -0.00018 -0.00018 2.06199 R42 2.06603 -0.00015 0.00000 -0.00005 -0.00005 2.06599 R43 2.66412 0.00018 -0.00003 -0.00097 -0.00100 2.66312 R44 2.65789 0.00063 0.00001 0.00141 0.00141 2.65931 R45 2.69692 -0.00114 0.00001 -0.00071 -0.00070 2.69623 R46 2.64277 0.00002 0.00002 0.00062 0.00064 2.64341 R47 2.85104 0.00011 0.00001 0.00017 0.00018 2.85121 R48 2.05252 -0.00006 0.00000 -0.00011 -0.00011 2.05242 R49 2.63192 0.00007 -0.00001 -0.00052 -0.00053 2.63139 R50 2.05168 -0.00004 -0.00000 -0.00007 -0.00007 2.05162 R51 2.62952 0.00025 0.00001 0.00064 0.00065 2.63017 R52 2.05284 -0.00005 -0.00000 -0.00010 -0.00010 2.05274 R53 2.64403 -0.00023 -0.00001 -0.00072 -0.00073 2.64330 R54 2.84305 0.00227 -0.00003 0.00289 0.00287 2.84592 R55 2.06729 -0.00022 -0.00001 -0.00113 -0.00114 2.06616 R56 2.06475 -0.00010 0.00000 -0.00019 -0.00019 2.06456 R57 2.06493 -0.00007 -0.00001 0.00050 0.00049 2.06542 R58 2.06555 -0.00004 -0.00000 -0.00007 -0.00007 2.06547 R59 2.05946 -0.00023 0.00002 -0.00054 -0.00052 2.05893 R60 2.06852 0.00050 -0.00001 0.00044 0.00043 2.06896 R61 2.54686 0.00106 -0.00008 0.00320 0.00314 2.55000 R62 2.53426 -0.00147 0.00007 -0.00219 -0.00212 2.53214 R63 2.82308 -0.00001 -0.00004 -0.00172 -0.00175 2.82133 R64 2.68801 -0.00120 -0.00003 -0.00203 -0.00206 2.68595 R65 2.06510 -0.00017 0.00001 0.00032 0.00033 2.06543 R66 2.06238 0.00011 0.00002 0.00086 0.00088 2.06326 R67 2.05746 0.00009 -0.00002 0.00017 0.00015 2.05761 R68 2.66367 0.00064 0.00002 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-0.00930 3.09262 D73 0.99649 -0.00030 -0.00069 -0.03226 -0.03296 0.96353 D74 -1.18452 -0.00191 -0.00174 -0.04835 -0.05007 -1.23459 D75 -2.14197 0.00038 -0.00086 -0.02133 -0.02220 -2.16417 D76 1.96021 -0.00123 -0.00191 -0.03742 -0.03931 1.92089 D77 -2.32054 0.00067 -0.00016 0.02208 0.02194 -2.29860 D78 1.88832 0.00085 -0.00014 0.02713 0.02700 1.91532 D79 -0.23968 0.00099 -0.00013 0.02755 0.02744 -0.21223 D80 0.77592 -0.00041 -0.00007 0.02021 0.02013 0.79605 D81 -1.29840 -0.00022 -0.00004 0.02526 0.02519 -1.27321 D82 2.85678 -0.00009 -0.00003 0.02568 0.02564 2.88242 D83 -3.12008 -0.00029 0.00020 0.00195 0.00210 -3.11797 D84 -0.76171 0.00021 0.00022 -0.00296 -0.00277 -0.76448 D85 0.05963 0.00061 0.00012 0.00361 0.00371 0.06334 D86 2.41799 0.00112 0.00014 -0.00130 -0.00116 2.41684 D87 3.12074 0.00030 -0.00021 -0.00229 -0.00247 3.11828 D88 -0.05573 -0.00041 -0.00017 -0.02549 -0.02582 -0.08155 D89 -0.06014 -0.00064 -0.00012 -0.00381 -0.00393 -0.06406 D90 3.04658 -0.00135 -0.00008 -0.02701 -0.02728 3.01930 D91 0.94838 -0.00009 0.00018 0.03190 0.03208 0.98045 D92 -1.20262 -0.00000 0.00016 0.03261 0.03277 -1.16985 D93 3.00634 -0.00005 0.00015 0.03215 0.03230 3.03863 D94 3.06308 0.00020 0.00009 0.02413 0.02423 3.08731 D95 0.91209 0.00028 0.00007 0.02484 0.02491 0.93700 D96 -1.16214 0.00023 0.00006 0.02438 0.02445 -1.13770 D97 -1.16996 0.00017 0.00012 0.02707 0.02719 -1.14277 D98 2.96224 0.00025 0.00010 0.02778 0.02788 2.99011 D99 0.88801 0.00020 0.00009 0.02732 0.02741 0.91541 D100 -3.13081 0.00008 -0.00007 0.00245 0.00238 -3.12843 D101 1.09298 0.00012 -0.00008 0.00120 0.00113 1.09411 D102 -1.05608 0.00008 -0.00006 0.00274 0.00269 -1.05339 D103 1.04416 0.00024 -0.00007 0.00650 0.00642 1.05059 D104 -1.01524 0.00028 -0.00007 0.00525 0.00517 -1.01007 D105 3.11889 0.00024 -0.00005 0.00679 0.00673 3.12562 D106 -0.98504 -0.00021 -0.00008 0.00253 0.00245 -0.98259 D107 -3.04444 -0.00016 -0.00008 0.00128 0.00120 -3.04324 D108 1.08969 -0.00021 -0.00007 0.00282 0.00276 1.09244 D109 1.26880 0.00005 -0.00004 -0.00483 -0.00487 1.26393 D110 -0.86980 0.00018 -0.00008 -0.00418 -0.00427 -0.87407 D111 -2.93343 0.00007 -0.00006 -0.00508 -0.00514 -2.93857 D112 -2.90273 -0.00009 0.00002 -0.00134 -0.00133 -2.90406 D113 1.24185 0.00005 -0.00002 -0.00070 -0.00072 1.24113 D114 -0.82178 -0.00006 -0.00000 -0.00159 -0.00160 -0.82337 D115 -0.87673 -0.00019 0.00004 -0.00007 -0.00003 -0.87676 D116 -3.01534 -0.00006 -0.00000 0.00058 0.00058 -3.01476 D117 1.20422 -0.00017 0.00002 -0.00032 -0.00030 1.20392 D118 0.08554 0.00023 0.00001 0.00344 0.00345 0.08900 D119 -3.01653 0.00036 0.00001 0.00746 0.00747 -3.00905 D120 3.14097 -0.00005 -0.00001 -0.00129 -0.00131 3.13966 D121 0.03890 0.00008 -0.00001 0.00273 0.00271 0.04161 D122 -0.08425 -0.00022 -0.00000 -0.00373 -0.00373 -0.08798 D123 3.04297 -0.00039 -0.00006 -0.01449 -0.01454 3.02843 D124 -3.13796 -0.00019 0.00001 0.00061 0.00061 -3.13735 D125 -0.01074 -0.00035 -0.00004 -0.01015 -0.01020 -0.02094 D126 -1.55356 -0.00052 0.00025 0.00109 0.00135 -1.55221 D127 1.64039 0.00051 0.00019 0.03544 0.03561 1.67600 D128 1.50283 -0.00062 0.00023 -0.00326 -0.00301 1.49982 D129 -1.58640 0.00041 0.00017 0.03109 0.03125 -1.55515 D130 3.12743 0.00000 -0.00000 0.00022 0.00022 3.12764 D131 -0.02969 -0.00009 -0.00001 -0.00145 -0.00146 -0.03116 D132 -0.05297 -0.00010 -0.00000 -0.00363 -0.00363 -0.05660 D133 3.07309 -0.00020 -0.00001 -0.00531 -0.00531 3.06778 D134 -1.21232 0.00026 0.00005 0.06975 0.06980 -1.14252 D135 2.97091 0.00019 0.00005 0.06635 0.06639 3.03731 D136 0.88237 0.00017 0.00006 0.06671 0.06678 0.94914 D137 1.96945 0.00040 0.00005 0.07382 0.07387 2.04333 D138 -0.13050 0.00033 0.00005 0.07042 0.07047 -0.06003 D139 -2.21904 0.00031 0.00006 0.07078 0.07085 -2.14819 D140 3.13553 0.00008 0.00000 0.00228 0.00229 3.13781 D141 -0.02551 -0.00002 -0.00000 -0.00014 -0.00014 -0.02565 D142 -0.02177 -0.00001 -0.00000 0.00058 0.00058 -0.02119 D143 3.10038 -0.00012 -0.00001 -0.00184 -0.00184 3.09854 D144 -3.11201 0.00010 0.00003 0.00356 0.00359 -3.10842 D145 0.02690 0.00003 0.00001 -0.00016 -0.00015 0.02675 D146 0.01013 -0.00000 0.00002 0.00114 0.00117 0.01130 D147 -3.13415 -0.00007 0.00000 -0.00258 -0.00257 -3.13672 D148 0.02711 0.00006 -0.00001 0.00200 0.00199 0.02910 D149 -3.10044 0.00023 0.00004 0.01251 0.01255 -3.08790 D150 -3.11714 -0.00001 -0.00003 -0.00167 -0.00170 -3.11884 D151 0.03850 0.00016 0.00002 0.00884 0.00886 0.04735 D152 2.62164 0.00002 0.00053 0.00186 0.00240 2.62404 D153 0.50701 0.00000 0.00055 0.00248 0.00303 0.51004 D154 -1.57705 -0.00004 0.00054 0.00140 0.00194 -1.57511 D155 -0.53453 -0.00016 0.00048 -0.00906 -0.00858 -0.54310 D156 -2.64916 -0.00017 0.00050 -0.00844 -0.00794 -2.65710 D157 1.54997 -0.00022 0.00048 -0.00952 -0.00904 1.54093 D158 0.15149 0.00011 -0.00001 -0.00740 -0.00741 0.14408 D159 2.68258 0.00182 0.00079 0.01080 0.01152 2.69410 D160 -2.94210 -0.00116 0.00034 -0.01490 -0.01454 -2.95664 D161 -0.41101 0.00055 0.00114 0.00330 0.00439 -0.40662 D162 -0.15273 -0.00013 0.00002 0.00787 0.00787 -0.14486 D163 -3.11547 -0.00037 0.00031 0.01607 0.01645 -3.09902 D164 2.93885 0.00118 -0.00035 0.01564 0.01525 2.95410 D165 -0.02389 0.00094 -0.00006 0.02384 0.02383 -0.00006 D166 1.35704 0.00054 -0.00083 0.00968 0.00886 1.36590 D167 -0.69539 0.00052 -0.00066 0.01341 0.01274 -0.68264 D168 -2.82106 0.00082 -0.00072 0.01322 0.01249 -2.80857 D169 -1.72882 -0.00091 -0.00042 0.00108 0.00067 -1.72815 D170 2.50194 -0.00093 -0.00025 0.00480 0.00456 2.50650 D171 0.37627 -0.00064 -0.00031 0.00461 0.00430 0.38057 D172 1.29009 0.00044 -0.00053 -0.01219 -0.01271 1.27738 D173 -1.78404 0.00043 -0.00039 -0.00962 -0.01000 -1.79404 D174 -2.15409 0.00161 -0.00096 -0.02179 -0.02276 -2.17686 D175 1.05497 0.00160 -0.00082 -0.01922 -0.02006 1.03491 D176 -0.06734 0.00010 0.00023 0.01116 0.01137 -0.05597 D177 3.12142 -0.00014 0.00019 0.00534 0.00553 3.12695 D178 3.00673 0.00010 0.00010 0.00859 0.00867 3.01540 D179 -0.08769 -0.00013 0.00005 0.00277 0.00283 -0.08487 D180 -3.12595 0.00009 -0.00015 -0.00344 -0.00359 -3.12955 D181 0.05667 0.00039 -0.00018 -0.00421 -0.00439 0.05228 D182 0.08468 0.00017 -0.00000 -0.00071 -0.00071 0.08397 D183 -3.01588 0.00046 -0.00003 -0.00148 -0.00151 -3.01739 D184 2.78566 -0.00013 0.00008 -0.01289 -0.01281 2.77285 D185 0.67502 -0.00011 0.00012 -0.01127 -0.01114 0.66388 D186 -1.41738 -0.00010 0.00011 -0.00919 -0.00908 -1.42646 D187 -0.40351 0.00006 0.00013 -0.00717 -0.00704 -0.41054 D188 -2.51415 0.00008 0.00017 -0.00554 -0.00537 -2.51952 D189 1.67663 0.00009 0.00015 -0.00346 -0.00330 1.67333 D190 -3.11643 0.00001 -0.00002 -0.00224 -0.00226 -3.11869 D191 0.03107 -0.00004 -0.00005 -0.00303 -0.00308 0.02800 D192 0.07121 -0.00016 -0.00006 -0.00762 -0.00770 0.06351 D193 -3.06447 -0.00020 -0.00010 -0.00841 -0.00852 -3.07299 D194 -3.13817 -0.00002 0.00001 -0.00077 -0.00076 -3.13893 D195 0.02729 0.00009 -0.00000 0.00104 0.00103 0.02832 D196 0.00941 -0.00007 -0.00002 -0.00157 -0.00159 0.00782 D197 -3.10832 0.00004 -0.00003 0.00024 0.00020 -3.10811 D198 3.09219 -0.00015 0.00002 0.00001 0.00003 3.09222 D199 -0.03028 -0.00006 0.00006 0.00114 0.00120 -0.02908 D200 -0.02553 -0.00004 0.00000 0.00181 0.00181 -0.02372 D201 3.13518 0.00005 0.00004 0.00295 0.00299 3.13817 D202 -0.02507 -0.00005 -0.00006 -0.00131 -0.00137 -0.02644 D203 3.07737 -0.00034 -0.00002 -0.00058 -0.00060 3.07677 D204 3.13540 0.00004 -0.00001 -0.00019 -0.00021 3.13519 D205 -0.04535 -0.00025 0.00002 0.00054 0.00056 -0.04479 D206 -1.75042 -0.00002 -0.00072 0.00530 0.00458 -1.74584 D207 2.46661 -0.00030 -0.00068 0.00198 0.00130 2.46791 D208 0.38221 -0.00012 -0.00067 0.00296 0.00230 0.38451 D209 1.43225 0.00029 -0.00075 0.00455 0.00380 1.43605 D210 -0.63391 0.00002 -0.00071 0.00123 0.00052 -0.63339 D211 -2.71831 0.00019 -0.00070 0.00221 0.00152 -2.71679 Item Value Threshold Converged? Maximum Force 0.009158 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.202121 0.001800 NO RMS Displacement 0.057899 0.001200 NO Predicted change in Energy=-4.503991D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:05:43 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.42D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.240015 -0.121649 -1.004476 2 13 0 2.671563 0.045387 0.873279 3 6 0 -1.258848 2.510958 0.087430 4 6 0 -2.422608 3.259318 0.178286 5 1 0 -3.356508 2.735409 0.341178 6 6 0 -2.437679 4.657661 0.037596 7 1 0 -3.373920 5.197853 0.132239 8 6 0 -1.267216 5.311874 -0.245020 9 1 0 -1.246193 6.389662 -0.373114 10 6 0 -0.054587 4.591916 -0.402624 11 6 0 1.116580 5.313333 -0.745698 12 1 0 1.040058 6.389505 -0.867525 13 6 0 2.312592 4.667543 -0.925551 14 1 0 3.210576 5.214241 -1.193931 15 6 0 2.370964 3.275004 -0.744970 16 1 0 3.319764 2.763102 -0.853340 17 6 0 1.259663 2.523247 -0.392873 18 6 0 -0.016182 3.156571 -0.227557 19 6 0 -2.127999 0.558207 1.256382 20 6 0 -2.067076 1.031377 2.723035 21 6 0 -1.898648 -0.176525 3.675133 22 1 0 -1.020913 -0.771250 3.426230 23 1 0 -2.774801 -0.822103 3.685808 24 1 0 -1.754306 0.212620 4.686922 25 6 0 -3.377295 1.746781 3.121711 26 1 0 -3.282877 2.075208 4.161335 27 1 0 -4.230999 1.070587 3.064133 28 1 0 -3.570864 2.628019 2.508494 29 6 0 -0.873385 1.980543 2.954406 30 1 0 -1.023866 2.961526 2.506605 31 1 0 0.052788 1.555195 2.564647 32 1 0 -0.747445 2.120864 4.031298 33 6 0 -3.655733 -1.430381 1.446092 34 6 0 -5.043173 -1.199795 1.534764 35 6 0 -5.830744 -2.150470 2.192549 36 1 0 -6.899442 -1.977022 2.278551 37 6 0 -5.269090 -3.312991 2.714146 38 1 0 -5.894890 -4.038452 3.224789 39 6 0 -3.907390 -3.553221 2.555260 40 1 0 -3.468712 -4.472508 2.932665 41 6 0 -3.081296 -2.629946 1.905877 42 6 0 -5.693030 0.003158 0.896752 43 1 0 -5.374887 0.947639 1.346399 44 1 0 -6.779802 -0.058770 0.989952 45 1 0 -5.451480 0.066852 -0.167291 46 6 0 -1.626107 -2.951831 1.689450 47 1 0 -1.241302 -3.585545 2.492559 48 1 0 -0.997980 -2.063070 1.637876 49 1 0 -1.493041 -3.490058 0.745369 50 6 0 1.767800 0.326356 -1.253051 51 53 0 -3.766193 1.098551 -2.593724 52 53 0 -1.095404 -2.055030 -2.118156 53 53 0 1.895054 -1.124560 2.948926 54 53 0 4.965488 1.057811 1.151541 55 7 0 -1.399534 1.100269 0.233490 56 7 0 -2.847211 -0.465650 0.774311 57 7 0 1.496583 1.127818 -0.201864 58 7 0 2.476136 -0.741580 -0.861590 59 6 0 1.361795 0.656682 -2.651279 60 1 0 2.054870 1.396559 -3.059729 61 1 0 0.367524 1.107811 -2.650982 62 1 0 1.367131 -0.234052 -3.277484 63 6 0 2.981946 -1.772493 -1.699200 64 6 0 2.634375 -3.107121 -1.402352 65 6 0 1.810496 -3.454939 -0.191985 66 6 0 3.113230 -4.123472 -2.231480 67 1 0 2.829452 -5.149829 -2.017780 68 6 0 3.945011 -3.839702 -3.311996 69 1 0 4.306771 -4.641318 -3.948546 70 6 0 4.333906 -2.527049 -3.551989 71 1 0 5.019240 -2.303296 -4.364866 72 6 0 3.878022 -1.475156 -2.748094 73 6 0 4.405820 -0.085386 -3.010994 74 1 0 3.869292 0.408067 -3.829411 75 1 0 5.457296 -0.137750 -3.306193 76 1 0 4.346008 0.551840 -2.126911 77 1 0 1.335607 -4.430996 -0.314839 78 1 0 1.030504 -2.719186 -0.004432 79 1 0 2.436680 -3.501199 0.706381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0541564 0.0337983 0.0330997 Leave Link 202 at Sun Oct 29 10:05:43 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5575.1994147664 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2625238809 Hartrees. Nuclear repulsion after empirical dispersion term = 5574.9368908855 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:05:43 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29657 LenP2D= 86717. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.17D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 764 770 771 775 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:05:46 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:05:46 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.001248 -0.004336 0.000117 Ang= -0.52 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97899345495 Leave Link 401 at Sun Oct 29 10:05:55 2023, MaxMem= 1073741824 cpu: 68.4 elap: 8.6 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27680710215 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27680710215 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-03 BMatP= 4.39D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.549 Goal= None Shift= 0.000 GapD= 0.549 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.99D-04 MaxDP=7.00D-03 OVMax= 1.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 E= -2029.28498907221 Delta-E= -0.008181970067 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28498907221 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-05 BMatP= 4.39D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.712D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.711D-01 0.107D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=8.82D-04 DE=-8.18D-03 OVMax= 2.08D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.07D-05 CP: 1.00D+00 1.05D+00 E= -2029.28507397322 Delta-E= -0.000084901009 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28507397322 IErMin= 3 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 4.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.385D-01 0.525D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.384D-01 0.524D+00 0.515D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=5.69D-04 DE=-8.49D-05 OVMax= 2.02D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.83D-06 CP: 1.00D+00 1.06D+00 7.26D-01 E= -2029.28509066409 Delta-E= -0.000016690871 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28509066409 IErMin= 4 ErrMin= 7.09D-05 ErrMax= 7.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 2.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.120D+00 0.333D+00 0.557D+00 Coeff: -0.102D-01 0.120D+00 0.333D+00 0.557D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=2.48D-04 DE=-1.67D-05 OVMax= 9.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28514730289 Delta-E= -0.000056638795 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28514730289 IErMin= 1 ErrMin= 4.10D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.85D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=2.48D-04 DE=-5.66D-05 OVMax= 1.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 E= -2029.28517120785 Delta-E= -0.000023904958 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28517120785 IErMin= 2 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 2.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D+00 0.837D+00 Coeff: 0.163D+00 0.837D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=8.74D-04 DE=-2.39D-05 OVMax= 2.04D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.42D-06 CP: 1.00D+00 1.01D+00 E= -2029.28515891391 Delta-E= 0.000012293933 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28517120785 IErMin= 2 ErrMin= 6.43D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 4.29D-06 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: -0.118D-02 0.662D+00 0.339D+00 Coeff-En: 0.000D+00 0.726D+00 0.274D+00 Coeff: -0.545D-03 0.696D+00 0.304D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=5.01D-04 DE= 1.23D-05 OVMax= 1.23D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 1.01D+00 4.13D-01 E= -2029.28517527633 Delta-E= -0.000016362414 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28517527633 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.415D+00 0.165D+00 0.424D+00 Coeff: -0.363D-02 0.415D+00 0.165D+00 0.424D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=8.27D-07 MaxDP=7.30D-05 DE=-1.64D-05 OVMax= 1.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 1.01D+00 3.39D-01 5.33D-01 E= -2029.28517559533 Delta-E= -0.000000319000 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28517559533 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.240D+00 0.920D-01 0.279D+00 0.392D+00 Coeff: -0.233D-02 0.240D+00 0.920D-01 0.279D+00 0.392D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.21D-05 DE=-3.19D-07 OVMax= 2.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.01D+00 3.41D-01 5.43D-01 6.44D-01 E= -2029.28517560382 Delta-E= -0.000000008492 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28517560382 IErMin= 6 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-03 0.951D-01 0.360D-01 0.115D+00 0.209D+00 0.546D+00 Coeff: -0.954D-03 0.951D-01 0.360D-01 0.115D+00 0.209D+00 0.546D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=2.70D-06 DE=-8.49D-09 OVMax= 4.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 1.01D+00 3.41D-01 5.41D-01 6.57D-01 CP: 9.01D-01 E= -2029.28517560412 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28517560412 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-11 BMatP= 2.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.177D-01 0.650D-02 0.232D-01 0.620D-01 0.351D+00 Coeff-Com: 0.540D+00 Coeff: -0.192D-03 0.177D-01 0.650D-02 0.232D-01 0.620D-01 0.351D+00 Coeff: 0.540D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=8.98D-07 DE=-2.99D-10 OVMax= 2.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.01D+00 3.41D-01 5.42D-01 6.66D-01 CP: 9.22D-01 7.03D-01 E= -2029.28517560418 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28517560418 IErMin= 8 ErrMin= 7.72D-08 ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-12 BMatP= 6.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.271D-02-0.111D-02-0.215D-02 0.808D-02 0.138D+00 Coeff-Com: 0.324D+00 0.535D+00 Coeff: 0.182D-04-0.271D-02-0.111D-02-0.215D-02 0.808D-02 0.138D+00 Coeff: 0.324D+00 0.535D+00 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=3.09D-07 DE=-6.46D-11 OVMax= 8.65D-07 SCF Done: E(RB3LYP) = -2029.28517560 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0225 KE= 1.984600434662D+03 PE=-1.586553771942D+04 EE= 6.276715218266D+03 Leave Link 502 at Sun Oct 29 10:09:45 2023, MaxMem= 1073741824 cpu: 1836.5 elap: 230.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29657 LenP2D= 86717. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:09:47 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:09:47 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:11:20 2023, MaxMem= 1073741824 cpu: 736.7 elap: 92.2 (Enter /opt/g16/l716.exe) Dipole =-9.40169571D-01 9.45897785D-01 1.45489963D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000721554 0.000366961 -0.000423809 2 13 -0.001796762 0.000284915 -0.000487120 3 6 -0.000248361 -0.000242248 -0.000338540 4 6 0.000317405 0.000032199 0.000317463 5 1 -0.000143511 -0.000076390 0.000268560 6 6 0.000089857 -0.000216552 -0.000109547 7 1 -0.000055909 0.000034511 0.000042034 8 6 -0.000356042 -0.000106395 -0.000009560 9 1 0.000033393 0.000004170 0.000051201 10 6 0.000402980 0.000346636 0.000161407 11 6 -0.000169637 -0.000116426 -0.000071540 12 1 -0.000007732 -0.000002823 0.000043166 13 6 0.000201862 0.000156183 0.000096175 14 1 0.000013357 -0.000026427 -0.000075705 15 6 0.000288937 -0.000483769 -0.000264389 16 1 -0.000193359 -0.000026745 0.000056697 17 6 -0.001035071 0.000452356 0.000310666 18 6 0.000185251 0.000026232 -0.000009059 19 6 -0.000877972 0.000297768 0.000074160 20 6 0.000192878 0.000471930 0.000349010 21 6 -0.000086185 -0.000291544 -0.000311747 22 1 0.000000506 0.000147539 0.000035058 23 1 -0.000195198 0.000266656 -0.000102411 24 1 0.000087274 0.000161788 0.000067307 25 6 -0.000249360 -0.000167591 -0.000166476 26 1 0.000126080 0.000062082 0.000030557 27 1 0.000238766 -0.000131651 0.000051864 28 1 0.000008933 0.000021132 -0.000029586 29 6 0.000076128 -0.000272237 -0.000269699 30 1 -0.000041643 0.000006527 0.000067002 31 1 -0.000101645 0.000037751 0.000085061 32 1 0.000040410 -0.000096581 0.000033262 33 6 -0.000613864 0.000008080 -0.000337701 34 6 0.000391170 0.000027899 -0.000098082 35 6 -0.000069846 -0.000185914 0.000284713 36 1 -0.000040514 0.000013529 -0.000030754 37 6 -0.000083407 -0.000002163 0.000005347 38 1 -0.000030357 -0.000000073 -0.000012893 39 6 -0.000008090 -0.000076500 0.000128879 40 1 0.000039219 0.000007431 -0.000046959 41 6 0.000183336 -0.000242974 0.000289496 42 6 -0.000107620 -0.000025990 -0.000179278 43 1 -0.000462600 0.000229840 -0.000072816 44 1 -0.000038815 0.000068102 -0.000246999 45 1 -0.000071209 -0.000061014 0.000250742 46 6 -0.000795648 -0.000056894 -0.000287360 47 1 0.000062402 0.000028826 -0.000066655 48 1 -0.000024055 -0.000248486 0.000251480 49 1 -0.000188411 -0.000166638 -0.000039572 50 6 -0.001696281 -0.000982186 -0.000802334 51 53 -0.000257734 0.000113237 -0.000263502 52 53 0.000087549 -0.000233531 0.000091397 53 53 0.000498238 0.000096633 0.000433010 54 53 0.000097803 -0.000174050 0.000264844 55 7 0.000131786 0.000037241 -0.000037170 56 7 0.001165726 -0.000174713 0.001003695 57 7 0.001611885 -0.000109465 -0.000385897 58 7 0.001531130 0.000694587 0.000816305 59 6 0.000760590 0.000179447 0.000138694 60 1 0.000406907 0.000071756 0.000371805 61 1 -0.000083857 -0.000243332 0.000040363 62 1 -0.000233261 0.000186547 -0.000143244 63 6 -0.000290682 0.000477855 -0.000137482 64 6 -0.000014247 -0.000598848 0.000006806 65 6 0.000258130 0.000221897 -0.000472902 66 6 0.000297216 0.000234526 -0.000136803 67 1 -0.000012562 0.000003602 0.000004379 68 6 -0.000222547 0.000241856 0.000150968 69 1 0.000026436 0.000001833 0.000002068 70 6 -0.000115007 -0.000443513 0.000037512 71 1 0.000033899 0.000010039 -0.000000621 72 6 0.000400939 0.000317599 0.000044095 73 6 -0.000489731 -0.000094715 -0.000000091 74 1 -0.000220994 0.000125272 -0.000296623 75 1 0.000094129 -0.000059764 -0.000051353 76 1 -0.000040057 0.000109183 -0.000108775 77 1 0.000169102 -0.000218310 0.000052214 78 1 0.000637719 0.000001266 -0.000014029 79 1 -0.000141097 -0.000028968 0.000129617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796762 RMS 0.000353439 Leave Link 716 at Sun Oct 29 10:11:20 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004894216 RMS 0.000607303 Search for a local minimum. Step number 62 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60730D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 59 60 58 61 62 DE= -5.29D-04 DEPred=-4.50D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.0607D-01 7.7293D-01 Trust test= 1.17D+00 RLast= 2.58D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00164 0.00205 0.00270 0.00314 Eigenvalues --- 0.00339 0.00405 0.00640 0.00798 0.00916 Eigenvalues --- 0.01108 0.01370 0.01481 0.01509 0.01548 Eigenvalues --- 0.01563 0.01574 0.01647 0.01658 0.01747 Eigenvalues --- 0.01795 0.01826 0.01841 0.01918 0.01956 Eigenvalues --- 0.01976 0.01985 0.02016 0.02035 0.02056 Eigenvalues --- 0.02085 0.02102 0.02105 0.02107 0.02123 Eigenvalues --- 0.02127 0.02140 0.02147 0.02153 0.02156 Eigenvalues --- 0.02198 0.02245 0.02256 0.02293 0.02349 Eigenvalues --- 0.02427 0.02811 0.03133 0.03181 0.04218 Eigenvalues --- 0.04517 0.04772 0.05196 0.05250 0.05260 Eigenvalues --- 0.05365 0.05755 0.05766 0.05805 0.05934 Eigenvalues --- 0.06094 0.06378 0.06434 0.06920 0.07079 Eigenvalues --- 0.07143 0.07198 0.07301 0.07363 0.07412 Eigenvalues --- 0.07465 0.07648 0.07774 0.08180 0.08546 Eigenvalues --- 0.08855 0.08919 0.09071 0.09114 0.11238 Eigenvalues --- 0.11462 0.12903 0.13459 0.14022 0.14746 Eigenvalues --- 0.15206 0.15353 0.15769 0.15793 0.15897 Eigenvalues --- 0.15941 0.15981 0.15981 0.15989 0.15994 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16009 0.16012 0.16018 0.16029 Eigenvalues --- 0.16033 0.16042 0.16060 0.16077 0.16094 Eigenvalues --- 0.16106 0.16150 0.16175 0.16226 0.16350 Eigenvalues --- 0.16405 0.16650 0.16788 0.18506 0.19200 Eigenvalues --- 0.19701 0.20573 0.20975 0.22057 0.22080 Eigenvalues --- 0.22143 0.22211 0.22998 0.23448 0.23479 Eigenvalues --- 0.23593 0.23953 0.24132 0.24581 0.24881 Eigenvalues --- 0.24973 0.25078 0.25105 0.25190 0.25768 Eigenvalues --- 0.25936 0.26361 0.26855 0.28149 0.28959 Eigenvalues --- 0.29123 0.29450 0.31733 0.31836 0.32573 Eigenvalues --- 0.32642 0.32869 0.32936 0.33028 0.33127 Eigenvalues --- 0.33261 0.33417 0.33461 0.33477 0.33575 Eigenvalues --- 0.33730 0.33744 0.33780 0.33847 0.33942 Eigenvalues --- 0.33957 0.33972 0.33991 0.34010 0.34037 Eigenvalues --- 0.34052 0.34061 0.34154 0.34226 0.34355 Eigenvalues --- 0.34647 0.34751 0.34806 0.34817 0.34820 Eigenvalues --- 0.34824 0.34899 0.34942 0.34965 0.34980 Eigenvalues --- 0.35040 0.35075 0.35178 0.35414 0.35567 Eigenvalues --- 0.35969 0.37204 0.37553 0.38585 0.39150 Eigenvalues --- 0.39640 0.40293 0.40430 0.40511 0.40877 Eigenvalues --- 0.41338 0.41658 0.41788 0.42521 0.42550 Eigenvalues --- 0.42846 0.42881 0.43584 0.44674 0.45155 Eigenvalues --- 0.45264 0.45401 0.45900 0.46041 0.46319 Eigenvalues --- 0.46483 0.46630 0.48357 0.49881 0.50048 Eigenvalues --- 0.51605 0.55695 0.60441 0.73353 0.90006 Eigenvalues --- 3.45812 RFO step: Lambda=-5.47169823D-04 EMin= 8.09582307D-04 Quartic linear search produced a step of 0.27240. Iteration 1 RMS(Cart)= 0.07161127 RMS(Int)= 0.00081741 Iteration 2 RMS(Cart)= 0.00175577 RMS(Int)= 0.00002793 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002792 ITry= 1 IFail=0 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75964 -0.00025 0.00064 -0.00054 0.00010 4.75974 R2 4.73880 0.00015 -0.00057 -0.00049 -0.00106 4.73774 R3 3.65067 -0.00007 0.00232 0.00291 0.00522 3.65589 R4 3.61086 -0.00084 -0.00039 -0.00527 -0.00565 3.60522 R5 4.73566 -0.00011 -0.00036 -0.00293 -0.00329 4.73237 R6 4.76740 -0.00025 0.00132 -0.00010 0.00122 4.76862 R7 3.63897 -0.00001 -0.00170 -0.00359 -0.00527 3.63370 R8 3.61885 -0.00055 0.00108 -0.00032 0.00070 3.61955 R9 2.62028 -0.00013 -0.00024 -0.00020 -0.00043 2.61985 R10 2.71243 -0.00151 0.00006 -0.00040 -0.00033 2.71210 R11 2.69322 -0.00001 0.00081 0.00213 0.00294 2.69616 R12 2.04683 -0.00006 -0.00019 -0.00013 -0.00032 2.04651 R13 2.65598 0.00057 0.00013 0.00016 0.00029 2.65627 R14 2.05043 -0.00003 -0.00002 -0.00016 -0.00019 2.05024 R15 2.58958 0.00105 -0.00005 0.00005 0.00000 2.58958 R16 2.05144 0.00001 -0.00000 0.00003 0.00002 2.05147 R17 2.68158 -0.00003 0.00003 -0.00038 -0.00035 2.68123 R18 2.67900 0.00032 -0.00011 0.00000 -0.00011 2.67889 R19 2.73347 -0.00128 -0.00002 0.00065 0.00063 2.73411 R20 2.05176 -0.00000 0.00000 -0.00001 -0.00001 2.05176 R21 2.59095 0.00090 0.00006 0.00007 0.00013 2.59108 R22 2.05040 -0.00003 -0.00001 -0.00011 -0.00012 2.05028 R23 2.65584 0.00081 0.00005 0.00029 0.00035 2.65619 R24 2.04755 0.00018 -0.00005 0.00078 0.00073 2.04828 R25 2.62128 -0.00068 -0.00012 -0.00149 -0.00161 2.61966 R26 2.70977 -0.00170 -0.00013 -0.00028 -0.00040 2.70937 R27 2.69896 -0.00049 0.00063 0.00052 0.00115 2.70011 R28 2.91451 0.00022 -0.00044 -0.00160 -0.00204 2.91247 R29 2.58471 -0.00048 0.00071 -0.00317 -0.00247 2.58224 R30 2.53388 0.00063 -0.00068 0.00054 -0.00013 2.53375 R31 2.92382 -0.00006 0.00034 0.00031 0.00065 2.92447 R32 2.91987 0.00003 -0.00018 -0.00059 -0.00077 2.91910 R33 2.91493 -0.00015 -0.00009 0.00015 0.00005 2.91498 R34 2.05804 -0.00007 -0.00024 -0.00079 -0.00103 2.05701 R35 2.05670 -0.00033 0.00018 -0.00018 0.00001 2.05671 R36 2.06663 -0.00001 -0.00002 -0.00016 -0.00018 2.06644 R37 2.06802 0.00000 0.00001 0.00004 0.00005 2.06807 R38 2.06090 0.00027 -0.00007 0.00033 0.00026 2.06115 R39 2.06152 0.00000 0.00000 0.00008 0.00008 2.06160 R40 2.05754 0.00003 0.00006 0.00043 0.00050 2.05804 R41 2.06199 0.00010 -0.00005 0.00025 0.00020 2.06219 R42 2.06599 -0.00003 -0.00001 -0.00028 -0.00029 2.06569 R43 2.66312 -0.00062 -0.00027 -0.00156 -0.00183 2.66129 R44 2.65931 0.00075 0.00039 0.00097 0.00136 2.66066 R45 2.69623 -0.00063 -0.00019 -0.00098 -0.00117 2.69506 R46 2.64341 -0.00010 0.00017 0.00041 0.00059 2.64399 R47 2.85121 -0.00018 0.00005 -0.00002 0.00003 2.85124 R48 2.05242 -0.00004 -0.00003 -0.00015 -0.00018 2.05223 R49 2.63139 0.00013 -0.00015 -0.00021 -0.00036 2.63103 R50 2.05162 -0.00002 -0.00002 -0.00009 -0.00011 2.05151 R51 2.63017 0.00011 0.00018 0.00045 0.00062 2.63080 R52 2.05274 -0.00000 -0.00003 -0.00003 -0.00006 2.05268 R53 2.64330 0.00007 -0.00020 -0.00043 -0.00063 2.64267 R54 2.84592 0.00102 0.00078 0.00133 0.00211 2.84803 R55 2.06616 0.00030 -0.00031 -0.00034 -0.00065 2.06551 R56 2.06456 -0.00008 -0.00005 -0.00031 -0.00036 2.06420 R57 2.06542 0.00024 0.00013 0.00083 0.00096 2.06638 R58 2.06547 0.00002 -0.00002 0.00016 0.00014 2.06562 R59 2.05893 -0.00023 -0.00014 -0.00052 -0.00066 2.05827 R60 2.06896 0.00010 0.00012 -0.00026 -0.00014 2.06881 R61 2.55000 -0.00000 0.00086 -0.00157 -0.00066 2.54935 R62 2.53214 -0.00126 -0.00058 -0.00207 -0.00266 2.52948 R63 2.82133 0.00049 -0.00048 -0.00011 -0.00059 2.82074 R64 2.68595 -0.00082 -0.00056 -0.00174 -0.00231 2.68364 R65 2.06543 -0.00017 0.00009 0.00001 0.00010 2.06553 R66 2.06326 -0.00016 0.00024 0.00034 0.00058 2.06384 R67 2.05761 -0.00019 0.00004 -0.00042 -0.00038 2.05723 R68 2.66589 0.00052 0.00060 0.00197 0.00257 2.66846 R69 2.66682 0.00008 -0.00101 -0.00191 -0.00292 2.66389 R70 2.84386 0.00086 -0.00017 -0.00036 -0.00054 2.84332 R71 2.63867 -0.00026 -0.00062 -0.00225 -0.00287 2.63581 R72 2.06430 0.00027 -0.00027 0.00021 -0.00005 2.06425 R73 2.05702 0.00049 0.00090 0.00070 0.00160 2.05862 R74 2.07122 -0.00006 -0.00006 -0.00008 -0.00014 2.07108 R75 2.05242 -0.00001 -0.00007 -0.00007 -0.00014 2.05229 R76 2.63202 0.00029 0.00049 0.00156 0.00205 2.63407 R77 2.05160 -0.00001 -0.00001 -0.00005 -0.00006 2.05153 R78 2.62658 -0.00012 -0.00040 -0.00138 -0.00178 2.62480 R79 2.05322 -0.00002 0.00001 -0.00003 -0.00003 2.05319 R80 2.64599 0.00026 0.00041 0.00157 0.00198 2.64797 R81 2.85289 0.00030 -0.00024 0.00026 0.00002 2.85291 R82 2.07110 -0.00025 -0.00002 -0.00016 -0.00018 2.07092 R83 2.06619 -0.00010 0.00002 -0.00024 -0.00022 2.06597 R84 2.06252 0.00013 0.00008 0.00010 0.00018 2.06270 A1 1.94966 0.00011 -0.00140 -0.00281 -0.00422 1.94544 A2 1.94072 -0.00015 0.00179 0.00087 0.00263 1.94335 A3 2.07380 0.00072 0.00099 -0.00030 0.00068 2.07448 A4 2.18178 -0.00001 0.00188 0.00008 0.00198 2.18376 A5 2.00388 -0.00080 -0.00217 0.00300 0.00085 2.00473 A6 1.21917 0.00023 -0.00045 0.00071 0.00025 1.21942 A7 1.95816 0.00061 -0.00006 0.00417 0.00412 1.96228 A8 2.13625 -0.00103 -0.00361 -0.01396 -0.01751 2.11875 A9 2.12572 -0.00060 0.00363 0.01189 0.01554 2.14126 A10 1.97231 0.00064 0.00438 0.00895 0.01339 1.98571 A11 1.93653 0.00033 -0.00436 -0.01267 -0.01691 1.91961 A12 1.22699 -0.00023 -0.00002 -0.00037 -0.00034 1.22664 A13 2.09237 0.00004 0.00003 0.00052 0.00055 2.09291 A14 2.03159 0.00312 0.00109 -0.00446 -0.00338 2.02820 A15 2.15696 -0.00319 -0.00102 0.00435 0.00331 2.16027 A16 2.06287 0.00033 0.00031 -0.00052 -0.00020 2.06267 A17 2.14053 -0.00091 -0.00007 0.00009 0.00002 2.14056 A18 2.07950 0.00057 -0.00023 0.00041 0.00018 2.07968 A19 2.08961 -0.00010 -0.00015 0.00031 0.00016 2.08977 A20 2.07884 0.00032 0.00010 -0.00040 -0.00030 2.07854 A21 2.11450 -0.00022 0.00005 0.00010 0.00015 2.11466 A22 2.11164 0.00003 0.00005 -0.00027 -0.00022 2.11142 A23 2.10667 -0.00014 0.00003 0.00046 0.00048 2.10715 A24 2.06470 0.00011 -0.00006 -0.00015 -0.00021 2.06449 A25 2.06537 0.00200 0.00021 0.00048 0.00068 2.06605 A26 2.10912 -0.00090 -0.00014 -0.00001 -0.00015 2.10897 A27 2.10867 -0.00110 -0.00006 -0.00045 -0.00051 2.10816 A28 2.06385 0.00005 -0.00002 -0.00031 -0.00033 2.06352 A29 2.10912 -0.00009 -0.00004 0.00043 0.00039 2.10952 A30 2.11019 0.00004 0.00007 -0.00012 -0.00006 2.11014 A31 2.11422 -0.00017 -0.00009 0.00015 0.00007 2.11428 A32 2.07839 0.00038 0.00015 0.00000 0.00015 2.07854 A33 2.09053 -0.00021 -0.00006 -0.00012 -0.00019 2.09034 A34 2.08476 0.00053 0.00024 0.00172 0.00195 2.08672 A35 2.13688 -0.00120 -0.00025 -0.00072 -0.00097 2.13591 A36 2.06110 0.00067 0.00001 -0.00084 -0.00084 2.06026 A37 2.09755 0.00052 0.00018 0.00150 0.00167 2.09922 A38 2.01591 0.00437 -0.00007 -0.00470 -0.00478 2.01113 A39 2.16965 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-0.00057 0.00037 0.00431 0.00468 -1.54753 D127 1.67600 -0.00055 0.00970 0.00804 0.01774 1.69375 D128 1.49982 -0.00053 -0.00082 0.00472 0.00390 1.50372 D129 -1.55515 -0.00051 0.00851 0.00846 0.01697 -1.53818 D130 3.12764 -0.00002 0.00006 -0.00029 -0.00023 3.12741 D131 -0.03116 0.00006 -0.00040 -0.00109 -0.00149 -0.03264 D132 -0.05660 0.00006 -0.00099 -0.00371 -0.00470 -0.06130 D133 3.06778 0.00014 -0.00145 -0.00451 -0.00596 3.06183 D134 -1.14252 0.00038 0.01901 0.06796 0.08697 -1.05555 D135 3.03731 0.00031 0.01809 0.06465 0.08274 3.12004 D136 0.94914 0.00019 0.01819 0.06437 0.08257 1.03171 D137 2.04333 0.00027 0.02012 0.07146 0.09159 2.13491 D138 -0.06003 0.00019 0.01920 0.06815 0.08735 0.02732 D139 -2.14819 0.00008 0.01930 0.06788 0.08718 -2.06101 D140 3.13781 -0.00005 0.00062 0.00105 0.00167 3.13948 D141 -0.02565 -0.00001 -0.00004 0.00128 0.00124 -0.02440 D142 -0.02119 0.00002 0.00016 0.00023 0.00038 -0.02080 D143 3.09854 0.00007 -0.00050 0.00046 -0.00004 3.09850 D144 -3.10842 -0.00005 0.00098 -0.00084 0.00013 -3.10828 D145 0.02675 -0.00005 -0.00004 -0.00059 -0.00064 0.02611 D146 0.01130 -0.00001 0.00032 -0.00060 -0.00029 0.01101 D147 -3.13672 -0.00000 -0.00070 -0.00036 -0.00106 -3.13778 D148 0.02910 0.00002 0.00054 -0.00029 0.00025 0.02935 D149 -3.08790 -0.00000 0.00342 -0.00304 0.00037 -3.08752 D150 -3.11884 0.00003 -0.00046 -0.00005 -0.00051 -3.11935 D151 0.04735 -0.00000 0.00241 -0.00280 -0.00039 0.04697 D152 2.62404 -0.00010 0.00065 -0.03976 -0.03911 2.58493 D153 0.51004 -0.00013 0.00083 -0.03783 -0.03700 0.47304 D154 -1.57511 -0.00017 0.00053 -0.04082 -0.04029 -1.61540 D155 -0.54310 -0.00009 -0.00234 -0.03692 -0.03926 -0.58236 D156 -2.65710 -0.00012 -0.00216 -0.03499 -0.03715 -2.69425 D157 1.54093 -0.00017 -0.00246 -0.03798 -0.04044 1.50049 D158 0.14408 0.00049 -0.00202 0.00149 -0.00050 0.14358 D159 2.69410 0.00132 0.00314 0.02473 0.02771 2.72181 D160 -2.95664 -0.00039 -0.00396 -0.00530 -0.00919 -2.96583 D161 -0.40662 0.00044 0.00120 0.01794 0.01903 -0.38759 D162 -0.14486 -0.00051 0.00214 -0.00138 0.00074 -0.14412 D163 -3.09902 -0.00066 0.00448 0.00663 0.01118 -3.08784 D164 2.95410 0.00037 0.00415 0.00553 0.00964 2.96374 D165 -0.00006 0.00022 0.00649 0.01353 0.02008 0.02001 D166 1.36590 0.00028 0.00241 -0.01230 -0.00990 1.35600 D167 -0.68264 0.00020 0.00347 -0.00970 -0.00624 -0.68888 D168 -2.80857 0.00035 0.00340 -0.00861 -0.00522 -2.81379 D169 -1.72815 -0.00072 0.00018 -0.02008 -0.01988 -1.74803 D170 2.50650 -0.00080 0.00124 -0.01748 -0.01623 2.49027 D171 0.38057 -0.00065 0.00117 -0.01639 -0.01521 0.36536 D172 1.27738 0.00089 -0.00346 -0.00148 -0.00493 1.27245 D173 -1.79404 0.00088 -0.00272 -0.00289 -0.00559 -1.79963 D174 -2.17686 0.00158 -0.00620 -0.01316 -0.01938 -2.19624 D175 1.03491 0.00157 -0.00546 -0.01457 -0.02004 1.01487 D176 -0.05597 0.00000 0.00310 -0.00167 0.00141 -0.05456 D177 3.12695 -0.00017 0.00151 -0.00578 -0.00427 3.12268 D178 3.01540 0.00003 0.00236 -0.00021 0.00213 3.01753 D179 -0.08487 -0.00014 0.00077 -0.00432 -0.00355 -0.08842 D180 -3.12955 0.00010 -0.00098 0.00594 0.00496 -3.12459 D181 0.05228 0.00049 -0.00120 0.01226 0.01106 0.06334 D182 0.08397 0.00016 -0.00019 0.00464 0.00445 0.08842 D183 -3.01739 0.00055 -0.00041 0.01096 0.01055 -3.00684 D184 2.77285 0.00000 -0.00349 0.03271 0.02922 2.80207 D185 0.66388 0.00005 -0.00303 0.03326 0.03022 0.69411 D186 -1.42646 -0.00015 -0.00247 0.03340 0.03093 -1.39553 D187 -0.41054 0.00016 -0.00192 0.03676 0.03484 -0.37570 D188 -2.51952 0.00021 -0.00146 0.03731 0.03585 -2.48367 D189 1.67333 0.00001 -0.00090 0.03745 0.03655 1.70988 D190 -3.11869 0.00006 -0.00062 0.00075 0.00014 -3.11855 D191 0.02800 0.00001 -0.00084 0.00074 -0.00009 0.02790 D192 0.06351 -0.00010 -0.00210 -0.00309 -0.00521 0.05830 D193 -3.07299 -0.00016 -0.00232 -0.00310 -0.00544 -3.07844 D194 -3.13893 0.00001 -0.00021 -0.00086 -0.00107 -3.14000 D195 0.02832 0.00007 0.00028 0.00229 0.00257 0.03089 D196 0.00782 -0.00005 -0.00043 -0.00087 -0.00131 0.00651 D197 -3.10811 0.00002 0.00006 0.00228 0.00233 -3.10578 D198 3.09222 -0.00015 0.00001 -0.00373 -0.00372 3.08850 D199 -0.02908 -0.00006 0.00033 -0.00192 -0.00159 -0.03067 D200 -0.02372 -0.00008 0.00049 -0.00058 -0.00008 -0.02381 D201 3.13817 0.00001 0.00081 0.00123 0.00204 3.14021 D202 -0.02644 -0.00005 -0.00037 -0.00150 -0.00188 -0.02832 D203 3.07677 -0.00041 -0.00016 -0.00752 -0.00769 3.06908 D204 3.13519 0.00004 -0.00006 0.00028 0.00022 3.13541 D205 -0.04479 -0.00032 0.00015 -0.00574 -0.00559 -0.05037 D206 -1.74584 -0.00022 0.00125 -0.01244 -0.01120 -1.75704 D207 2.46791 -0.00027 0.00035 -0.01387 -0.01352 2.45440 D208 0.38451 -0.00010 0.00063 -0.01228 -0.01166 0.37285 D209 1.43605 0.00018 0.00103 -0.00609 -0.00505 1.43100 D210 -0.63339 0.00013 0.00014 -0.00751 -0.00736 -0.64075 D211 -2.71679 0.00030 0.00041 -0.00592 -0.00551 -2.72230 Item Value Threshold Converged? Maximum Force 0.004894 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.368041 0.001800 NO RMS Displacement 0.072084 0.001200 NO Predicted change in Energy=-3.399867D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:11:20 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.62D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.275258 -0.128089 -0.979914 2 13 0 2.713979 0.055516 0.846396 3 6 0 -1.257091 2.519895 0.055125 4 6 0 -2.427791 3.259424 0.122663 5 1 0 -3.359204 2.729490 0.279048 6 6 0 -2.452440 4.656128 -0.033649 7 1 0 -3.394604 5.189185 0.038975 8 6 0 -1.282604 5.317213 -0.302539 9 1 0 -1.268255 6.393923 -0.440360 10 6 0 -0.060912 4.606844 -0.428921 11 6 0 1.112663 5.335957 -0.746295 12 1 0 1.029828 6.410484 -0.878082 13 6 0 2.318968 4.699935 -0.888898 14 1 0 3.218986 5.252926 -1.136518 15 6 0 2.384328 3.308486 -0.701033 16 1 0 3.338431 2.801472 -0.787440 17 6 0 1.270480 2.550243 -0.375237 18 6 0 -0.014286 3.172754 -0.243129 19 6 0 -2.092225 0.579435 1.265261 20 6 0 -2.002991 1.082099 2.719464 21 6 0 -1.813304 -0.104156 3.695051 22 1 0 -0.927860 -0.689560 3.453869 23 1 0 -2.679505 -0.762574 3.721833 24 1 0 -1.671772 0.308039 4.697966 25 6 0 -3.309492 1.799693 3.124766 26 1 0 -3.196867 2.160252 4.151884 27 1 0 -4.159231 1.116157 3.105234 28 1 0 -3.521880 2.660331 2.488862 29 6 0 -0.809818 2.041913 2.905292 30 1 0 -0.976270 3.012870 2.440958 31 1 0 0.110076 1.614901 2.502410 32 1 0 -0.660439 2.204512 3.975878 33 6 0 -3.580416 -1.432853 1.525902 34 6 0 -4.969132 -1.234264 1.649719 35 6 0 -5.715154 -2.194577 2.341706 36 1 0 -6.784839 -2.045144 2.454957 37 6 0 -5.111521 -3.336620 2.861141 38 1 0 -5.705263 -4.070600 3.397139 39 6 0 -3.748979 -3.546535 2.667452 40 1 0 -3.278251 -4.450425 3.043341 41 6 0 -2.963713 -2.612731 1.984074 42 6 0 -5.664492 -0.058651 1.008687 43 1 0 -5.294347 0.903871 1.370949 44 1 0 -6.738393 -0.098893 1.204385 45 1 0 -5.521186 -0.057626 -0.075365 46 6 0 -1.506730 -2.903316 1.730798 47 1 0 -1.075678 -3.483864 2.550539 48 1 0 -0.906790 -2.001801 1.613829 49 1 0 -1.389794 -3.485970 0.811365 50 6 0 1.722973 0.344722 -1.238619 51 53 0 -3.864397 1.067743 -2.525459 52 53 0 -1.169745 -2.067083 -2.121715 53 53 0 1.977791 -1.034092 2.977620 54 53 0 5.062932 0.966028 0.991918 55 7 0 -1.392866 1.108940 0.217527 56 7 0 -2.814865 -0.458453 0.819913 57 7 0 1.518132 1.156528 -0.180809 58 7 0 2.423929 -0.735639 -0.873676 59 6 0 1.249705 0.676491 -2.614852 60 1 0 1.926254 1.411294 -3.058766 61 1 0 0.261120 1.137682 -2.562253 62 1 0 1.212743 -0.214796 -3.238848 63 6 0 2.881976 -1.778138 -1.722286 64 6 0 2.537686 -3.106764 -1.390298 65 6 0 1.768545 -3.422722 -0.136312 66 6 0 2.962873 -4.136659 -2.229359 67 1 0 2.681383 -5.157579 -1.988665 68 6 0 3.740230 -3.873143 -3.355947 69 1 0 4.061993 -4.685743 -3.999944 70 6 0 4.130155 -2.568583 -3.630458 71 1 0 4.776919 -2.361789 -4.478642 72 6 0 3.727230 -1.501843 -2.816079 73 6 0 4.263705 -0.122803 -3.115462 74 1 0 3.701019 0.369412 -3.916753 75 1 0 5.302024 -0.193921 -3.450225 76 1 0 4.248893 0.524939 -2.237021 77 1 0 1.301596 -4.407854 -0.204935 78 1 0 0.986197 -2.689499 0.056195 79 1 0 2.429929 -3.429138 0.737575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0542740 0.0336407 0.0329956 Leave Link 202 at Sun Oct 29 10:11:20 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5586.4982529762 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2631137388 Hartrees. Nuclear repulsion after empirical dispersion term = 5586.2351392373 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:11:20 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29785 LenP2D= 87040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 765 770 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:11:23 2023, MaxMem= 1073741824 cpu: 24.2 elap: 3.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:11:24 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.004931 -0.012210 0.001046 Ang= 1.51 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97869927812 Leave Link 401 at Sun Oct 29 10:11:33 2023, MaxMem= 1073741824 cpu: 70.5 elap: 8.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27124754877 DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27124754877 IErMin= 1 ErrMin= 3.88D-03 ErrMax= 3.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-03 BMatP= 7.16D-03 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= 0.549 Goal= None Shift= 0.000 GapD= 0.549 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=9.76D-03 OVMax= 2.24D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 E= -2029.28515905702 Delta-E= -0.013911508251 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28515905702 IErMin= 2 ErrMin= 5.62D-04 ErrMax= 5.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 7.16D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: -0.731D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.727D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=1.68D-03 DE=-1.39D-02 OVMax= 3.86D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.96D-05 CP: 1.00D+00 1.06D+00 E= -2029.28529600394 Delta-E= -0.000136946924 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28529600394 IErMin= 3 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-05 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.447D-01 0.601D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.446D-01 0.600D+00 0.445D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.45D-03 DE=-1.37D-04 OVMax= 3.62D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.07D+00 6.14D-01 E= -2029.28535319704 Delta-E= -0.000057193100 Rises=F Damp=F DIIS: error= 9.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28535319704 IErMin= 4 ErrMin= 9.06D-05 ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-06 BMatP= 5.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-02 0.827D-01 0.274D+00 0.651D+00 Coeff: -0.776D-02 0.827D-01 0.274D+00 0.651D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=4.76D-04 DE=-5.72D-05 OVMax= 1.35D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28553559615 Delta-E= -0.000182399110 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28553559615 IErMin= 1 ErrMin= 3.37D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=4.76D-04 DE=-1.82D-04 OVMax= 1.40D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -2029.28555798064 Delta-E= -0.000022384488 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28555798064 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.236D+00 0.764D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.236D+00 0.764D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=8.57D-04 DE=-2.24D-05 OVMax= 2.72D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.00D+00 E= -2029.28554481250 Delta-E= 0.000013168134 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28555798064 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 7.30D-06 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 Coeff-Com: 0.407D-02 0.620D+00 0.376D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: 0.174D-02 0.649D+00 0.349D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=4.92D-04 DE= 1.32D-05 OVMax= 1.66D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.01D+00 4.35D-01 E= -2029.28556539716 Delta-E= -0.000020584653 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28556539716 IErMin= 4 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.397D+00 0.210D+00 0.396D+00 Coeff: -0.336D-02 0.397D+00 0.210D+00 0.396D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=7.85D-05 DE=-2.06D-05 OVMax= 1.60D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.01D+00 3.81D-01 4.70D-01 E= -2029.28556585414 Delta-E= -0.000000456987 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28556585414 IErMin= 5 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 4.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.232D+00 0.121D+00 0.259D+00 0.390D+00 Coeff: -0.236D-02 0.232D+00 0.121D+00 0.259D+00 0.390D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.83D-05 DE=-4.57D-07 OVMax= 3.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 3.84D-01 4.58D-01 5.65D-01 E= -2029.28556587012 Delta-E= -0.000000015979 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28556587012 IErMin= 6 ErrMin= 5.19D-07 ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.105D+00 0.543D-01 0.120D+00 0.216D+00 0.506D+00 Coeff: -0.111D-02 0.105D+00 0.543D-01 0.120D+00 0.216D+00 0.506D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=3.64D-06 DE=-1.60D-08 OVMax= 8.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.01D+00 3.83D-01 4.61D-01 5.84D-01 CP: 8.55D-01 E= -2029.28556587067 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28556587067 IErMin= 7 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.160D-01 0.808D-02 0.193D-01 0.492D-01 0.274D+00 Coeff-Com: 0.634D+00 Coeff: -0.186D-03 0.160D-01 0.808D-02 0.193D-01 0.492D-01 0.274D+00 Coeff: 0.634D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.29D-06 DE=-5.44D-10 OVMax= 2.22D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.01D+00 3.83D-01 4.61D-01 5.88D-01 CP: 8.82D-01 8.18D-01 E= -2029.28556587066 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28556587067 IErMin= 8 ErrMin= 5.27D-08 ErrMax= 5.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.250D-02-0.136D-02-0.242D-02 0.261D-02 0.886D-01 Coeff-Com: 0.323D+00 0.592D+00 Coeff: 0.179D-04-0.250D-02-0.136D-02-0.242D-02 0.261D-02 0.886D-01 Coeff: 0.323D+00 0.592D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=3.17D-07 DE= 8.19D-12 OVMax= 6.35D-07 SCF Done: E(RB3LYP) = -2029.28556587 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0225 KE= 1.984620048045D+03 PE=-1.588809943780D+04 EE= 6.287958684645D+03 Leave Link 502 at Sun Oct 29 10:15:26 2023, MaxMem= 1073741824 cpu: 1861.3 elap: 233.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29785 LenP2D= 87040. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:15:28 2023, MaxMem= 1073741824 cpu: 16.5 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:15:28 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:17:01 2023, MaxMem= 1073741824 cpu: 744.5 elap: 93.2 (Enter /opt/g16/l716.exe) Dipole =-9.62731738D-01 9.93609776D-01 1.90958794D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000348346 0.000146070 -0.000113386 2 13 -0.002225996 0.000498420 -0.000495414 3 6 0.000078480 -0.000189045 -0.000025919 4 6 0.000190385 0.000271251 0.000238910 5 1 0.000023640 -0.000030696 -0.000000960 6 6 -0.000008479 -0.000247112 0.000030359 7 1 -0.000005298 0.000046788 -0.000012426 8 6 -0.000228390 -0.000012880 -0.000037140 9 1 0.000031325 0.000016637 0.000031477 10 6 0.000209515 -0.000052381 0.000080016 11 6 -0.000250499 -0.000042615 -0.000000507 12 1 -0.000020070 0.000020701 -0.000012687 13 6 0.000193422 0.000208697 0.000111212 14 1 -0.000007503 0.000032087 -0.000051327 15 6 -0.000042634 -0.000010231 -0.000274403 16 1 -0.000023509 0.000189295 0.000039928 17 6 -0.001386269 -0.000004554 -0.000702358 18 6 0.000194322 0.000134591 0.000246644 19 6 -0.001262057 -0.000531529 -0.001031306 20 6 0.000276097 0.000143520 0.000150063 21 6 0.000069282 0.000177208 -0.000030421 22 1 -0.000279285 -0.000241907 0.000146530 23 1 -0.000216894 0.000427354 -0.000255267 24 1 -0.000039014 0.000163341 -0.000054110 25 6 -0.000075001 0.000139619 0.000000287 26 1 0.000049407 0.000056638 0.000044613 27 1 0.000280256 -0.000099845 0.000191046 28 1 0.000093957 0.000119756 0.000048529 29 6 0.000164929 -0.000306476 -0.000453064 30 1 0.000103903 -0.000217902 -0.000318186 31 1 0.000079752 -0.000015131 0.000000003 32 1 0.000070039 -0.000142915 -0.000106524 33 6 -0.001128107 -0.000354410 -0.000496656 34 6 0.000950293 -0.000240422 -0.000048984 35 6 -0.000128904 0.000169352 0.000535283 36 1 0.000041793 -0.000020224 -0.000079141 37 6 -0.000371413 -0.000121409 -0.000043427 38 1 0.000004651 0.000010661 -0.000083586 39 6 0.000174486 -0.000206146 0.000192294 40 1 0.000043061 -0.000036718 -0.000078909 41 6 -0.000122481 0.000434575 0.000601843 42 6 -0.000293056 0.000133019 -0.000616476 43 1 -0.000366967 0.000179786 -0.000050372 44 1 0.000058559 0.000087325 -0.000149607 45 1 -0.000084499 -0.000193756 0.000307934 46 6 -0.000094487 -0.000263607 -0.000693176 47 1 0.000006850 -0.000024581 -0.000062728 48 1 0.000190353 0.000073843 0.000173678 49 1 -0.000022783 -0.000074386 0.000032717 50 6 -0.000209915 -0.001324329 -0.000232571 51 53 -0.000147913 0.000069365 -0.000103905 52 53 -0.000161969 -0.000812912 -0.000381396 53 53 0.000296795 -0.000159923 0.000216986 54 53 0.000213513 -0.000029179 0.000072264 55 7 0.000137766 0.000630721 0.000753546 56 7 0.001018253 -0.000031640 0.001562189 57 7 0.001883651 0.000662654 0.000564083 58 7 0.001204996 0.000053858 -0.000074572 59 6 0.000495623 0.000189624 0.000087764 60 1 0.000180302 0.000130328 0.000349693 61 1 -0.000293950 -0.000330567 0.000139404 62 1 -0.000492327 0.000350451 -0.000093650 63 6 0.000287052 -0.000230771 -0.000061300 64 6 0.000305040 0.000846031 0.000037848 65 6 0.000578481 0.000252826 -0.000203628 66 6 -0.000122618 -0.000156857 0.000220179 67 1 -0.000022351 -0.000054386 0.000057341 68 6 0.000007363 -0.000270694 -0.000167256 69 1 0.000104321 -0.000032995 0.000051967 70 6 -0.000071925 0.000204092 -0.000190804 71 1 0.000042528 0.000033281 0.000023416 72 6 -0.000426513 -0.000019426 0.000291004 73 6 -0.000027438 -0.000007444 0.000010903 74 1 -0.000309006 0.000266023 -0.000186778 75 1 0.000045493 -0.000034237 0.000148339 76 1 0.000010355 0.000014912 -0.000036793 77 1 0.000042276 -0.000247194 0.000094620 78 1 0.000275113 -0.000103043 0.000185719 79 1 -0.000086500 -0.000058225 0.000040485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225996 RMS 0.000384049 Leave Link 716 at Sun Oct 29 10:17:01 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884998 RMS 0.000552958 Search for a local minimum. Step number 63 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55296D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 DE= -3.90D-04 DEPred=-3.40D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.7838D-01 1.0270D+00 Trust test= 1.15D+00 RLast= 3.42D-01 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 ITU= 1 -1 0 Eigenvalues --- 0.00083 0.00170 0.00178 0.00269 0.00320 Eigenvalues --- 0.00363 0.00382 0.00647 0.00768 0.00828 Eigenvalues --- 0.01120 0.01368 0.01491 0.01514 0.01549 Eigenvalues --- 0.01568 0.01575 0.01647 0.01658 0.01755 Eigenvalues --- 0.01784 0.01828 0.01867 0.01920 0.01957 Eigenvalues --- 0.01973 0.01996 0.02023 0.02036 0.02056 Eigenvalues --- 0.02085 0.02102 0.02105 0.02107 0.02126 Eigenvalues --- 0.02127 0.02141 0.02148 0.02154 0.02157 Eigenvalues --- 0.02196 0.02251 0.02273 0.02321 0.02382 Eigenvalues --- 0.02475 0.02868 0.03121 0.03261 0.04159 Eigenvalues --- 0.04485 0.04712 0.05201 0.05265 0.05267 Eigenvalues --- 0.05396 0.05755 0.05762 0.05806 0.05929 Eigenvalues --- 0.06145 0.06382 0.06601 0.06914 0.07073 Eigenvalues --- 0.07139 0.07202 0.07307 0.07362 0.07411 Eigenvalues --- 0.07472 0.07663 0.07737 0.08035 0.08531 Eigenvalues --- 0.08790 0.08898 0.08987 0.09118 0.11336 Eigenvalues --- 0.11389 0.13110 0.13369 0.14008 0.14743 Eigenvalues --- 0.15276 0.15396 0.15738 0.15799 0.15901 Eigenvalues --- 0.15946 0.15980 0.15982 0.15991 0.15994 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16006 0.16011 0.16013 0.16018 0.16028 Eigenvalues --- 0.16041 0.16044 0.16073 0.16085 0.16096 Eigenvalues --- 0.16117 0.16152 0.16163 0.16199 0.16358 Eigenvalues --- 0.16576 0.16707 0.16858 0.18524 0.19135 Eigenvalues --- 0.19874 0.20595 0.20817 0.22054 0.22092 Eigenvalues --- 0.22148 0.22204 0.22939 0.23439 0.23490 Eigenvalues --- 0.23593 0.23907 0.24073 0.24593 0.24876 Eigenvalues --- 0.25008 0.25052 0.25131 0.25271 0.25690 Eigenvalues --- 0.25835 0.26405 0.26890 0.28306 0.29012 Eigenvalues --- 0.29187 0.29589 0.31658 0.31748 0.32450 Eigenvalues --- 0.32577 0.32812 0.32930 0.33025 0.33126 Eigenvalues --- 0.33247 0.33374 0.33461 0.33473 0.33585 Eigenvalues --- 0.33693 0.33774 0.33805 0.33847 0.33947 Eigenvalues --- 0.33958 0.33972 0.33997 0.34014 0.34036 Eigenvalues --- 0.34051 0.34061 0.34154 0.34224 0.34565 Eigenvalues --- 0.34673 0.34752 0.34810 0.34816 0.34820 Eigenvalues --- 0.34824 0.34868 0.34944 0.34960 0.34982 Eigenvalues --- 0.35024 0.35067 0.35107 0.35351 0.35434 Eigenvalues --- 0.36013 0.37263 0.37642 0.38792 0.39538 Eigenvalues --- 0.39744 0.40329 0.40425 0.40633 0.40996 Eigenvalues --- 0.41467 0.41600 0.41851 0.42510 0.42762 Eigenvalues --- 0.42876 0.43016 0.43678 0.45006 0.45157 Eigenvalues --- 0.45304 0.45416 0.45919 0.45934 0.46324 Eigenvalues --- 0.46585 0.46837 0.48576 0.49910 0.50047 Eigenvalues --- 0.52919 0.55581 0.60728 0.80280 0.92316 Eigenvalues --- 3.10616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 RFO step: Lambda=-5.08765715D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -3.90D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1539172936D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.59D-02 Info= 0 Equed=N FErr= 5.73D-15 BErr= 1.51D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.10494 -1.10494 Iteration 1 RMS(Cart)= 0.08105050 RMS(Int)= 0.00110285 Iteration 2 RMS(Cart)= 0.00200557 RMS(Int)= 0.00005454 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00005452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005452 ITry= 1 IFail=0 DXMaxC= 3.85D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75974 -0.00011 0.00011 0.00156 0.00167 4.76141 R2 4.73774 0.00052 -0.00117 -0.00195 -0.00313 4.73461 R3 3.65589 0.00037 0.00576 0.00347 0.00920 3.66508 R4 3.60522 -0.00091 -0.00624 -0.00191 -0.00814 3.59708 R5 4.73237 0.00007 -0.00363 0.00062 -0.00302 4.72936 R6 4.76862 -0.00022 0.00135 0.00036 0.00171 4.77034 R7 3.63370 0.00061 -0.00583 0.00489 -0.00091 3.63279 R8 3.61955 0.00010 0.00078 0.00205 0.00275 3.62230 R9 2.61985 0.00012 -0.00048 0.00071 0.00023 2.62008 R10 2.71210 -0.00061 -0.00037 -0.00009 -0.00045 2.71165 R11 2.69616 0.00071 0.00325 0.00063 0.00387 2.70003 R12 2.04651 0.00004 -0.00035 -0.00006 -0.00041 2.04610 R13 2.65627 0.00040 0.00033 -0.00025 0.00006 2.65634 R14 2.05024 0.00002 -0.00021 0.00007 -0.00014 2.05011 R15 2.58958 0.00073 0.00000 0.00042 0.00042 2.59000 R16 2.05147 0.00002 0.00002 0.00001 0.00004 2.05150 R17 2.68123 -0.00004 -0.00038 -0.00036 -0.00074 2.68049 R18 2.67889 0.00037 -0.00012 0.00025 0.00013 2.67902 R19 2.73411 -0.00106 0.00070 -0.00087 -0.00017 2.73394 R20 2.05176 0.00002 -0.00001 0.00006 0.00005 2.05181 R21 2.59108 0.00055 0.00015 -0.00020 -0.00005 2.59103 R22 2.05028 0.00003 -0.00013 0.00008 -0.00005 2.05023 R23 2.65619 0.00065 0.00038 0.00073 0.00111 2.65730 R24 2.04828 -0.00007 0.00080 -0.00067 0.00013 2.04841 R25 2.61966 0.00002 -0.00178 0.00037 -0.00142 2.61825 R26 2.70937 -0.00128 -0.00045 0.00004 -0.00040 2.70896 R27 2.70011 -0.00079 0.00127 0.00027 0.00154 2.70165 R28 2.91247 0.00077 -0.00225 0.00159 -0.00066 2.91181 R29 2.58224 0.00101 -0.00273 0.00214 -0.00059 2.58165 R30 2.53375 0.00062 -0.00015 0.00143 0.00131 2.53506 R31 2.92447 -0.00033 0.00072 0.00081 0.00153 2.92600 R32 2.91910 0.00038 -0.00085 0.00027 -0.00058 2.91852 R33 2.91498 -0.00038 0.00006 -0.00117 -0.00111 2.91387 R34 2.05701 0.00037 -0.00114 0.00128 0.00014 2.05715 R35 2.05671 -0.00049 0.00001 -0.00117 -0.00116 2.05554 R36 2.06644 0.00009 -0.00020 0.00019 -0.00001 2.06643 R37 2.06807 -0.00002 0.00006 -0.00005 0.00001 2.06808 R38 2.06115 0.00032 0.00029 0.00027 0.00055 2.06171 R39 2.06160 0.00013 0.00009 0.00051 0.00060 2.06220 R40 2.05804 -0.00031 0.00055 -0.00058 -0.00003 2.05801 R41 2.06219 -0.00007 0.00022 -0.00038 -0.00016 2.06203 R42 2.06569 0.00011 -0.00032 0.00025 -0.00007 2.06562 R43 2.66129 -0.00012 -0.00202 0.00094 -0.00108 2.66021 R44 2.66066 -0.00000 0.00150 -0.00127 0.00023 2.66089 R45 2.69506 -0.00022 -0.00129 -0.00044 -0.00173 2.69333 R46 2.64399 -0.00033 0.00065 -0.00081 -0.00017 2.64383 R47 2.85124 -0.00032 0.00003 -0.00049 -0.00046 2.85078 R48 2.05223 0.00003 -0.00020 0.00008 -0.00013 2.05211 R49 2.63103 0.00024 -0.00040 0.00052 0.00012 2.63115 R50 2.05151 0.00002 -0.00012 0.00005 -0.00007 2.05143 R51 2.63080 -0.00011 0.00069 -0.00028 0.00041 2.63120 R52 2.05268 0.00005 -0.00007 0.00009 0.00002 2.05270 R53 2.64267 0.00021 -0.00069 0.00029 -0.00040 2.64227 R54 2.84803 0.00001 0.00233 0.00001 0.00234 2.85037 R55 2.06551 0.00025 -0.00072 0.00007 -0.00065 2.06486 R56 2.06420 0.00004 -0.00039 0.00011 -0.00028 2.06392 R57 2.06638 0.00029 0.00106 0.00064 0.00171 2.06809 R58 2.06562 0.00006 0.00016 0.00009 0.00025 2.06587 R59 2.05827 -0.00006 -0.00073 0.00002 -0.00071 2.05756 R60 2.06881 0.00007 -0.00016 0.00038 0.00022 2.06903 R61 2.54935 0.00018 -0.00073 0.00209 0.00145 2.55080 R62 2.52948 -0.00131 -0.00294 -0.00158 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-0.00161 -0.00828 -3.11853 D67 3.13710 0.00007 0.00402 0.00084 0.00486 -3.14123 D68 0.00496 -0.00053 -0.00020 0.00056 0.00035 0.00531 D69 3.11304 0.00015 0.01263 0.00545 0.01807 3.13110 D70 -0.02941 0.00034 0.00559 0.00028 0.00586 -0.02354 D71 -0.03893 0.00085 0.01719 0.00584 0.02303 -0.01589 D72 3.10181 0.00104 0.01016 0.00068 0.01083 3.11265 D73 0.90603 0.00025 -0.06354 -0.00598 -0.06952 0.83651 D74 -1.32066 -0.00030 -0.09510 -0.00202 -0.09713 -1.41779 D75 -2.22566 -0.00040 -0.06794 -0.00633 -0.07426 -2.29992 D76 1.83084 -0.00096 -0.09951 -0.00237 -0.10187 1.72896 D77 -2.30776 0.00008 -0.01012 -0.00026 -0.01037 -2.31813 D78 1.90826 -0.00023 -0.00780 -0.00304 -0.01082 1.89744 D79 -0.21734 -0.00046 -0.00564 -0.00595 -0.01157 -0.22891 D80 0.79091 0.00024 -0.00568 0.01050 0.00479 0.79570 D81 -1.27626 -0.00007 -0.00337 0.00772 0.00434 -1.27191 D82 2.88133 -0.00031 -0.00120 0.00481 0.00359 2.88492 D83 -3.10140 -0.00010 0.01832 -0.00349 0.01479 -3.08660 D84 -0.74928 0.00094 0.01680 0.00147 0.01828 -0.73100 D85 0.07655 -0.00021 0.01460 -0.01257 0.00199 0.07855 D86 2.42867 0.00084 0.01308 -0.00761 0.00548 2.43415 D87 3.10125 0.00001 -0.01881 0.00316 -0.01562 3.08563 D88 -0.10766 -0.00016 -0.02886 -0.00556 -0.03453 -0.14219 D89 -0.07766 0.00018 -0.01502 0.01263 -0.00241 -0.08007 D90 2.99661 0.00002 -0.02507 0.00391 -0.02131 2.97530 D91 1.00140 0.00019 0.02315 -0.02207 0.00108 1.00248 D92 -1.14864 0.00011 0.02344 -0.02267 0.00077 -1.14787 D93 3.05996 0.00021 0.02356 -0.02166 0.00191 3.06187 D94 3.10409 -0.00013 0.01854 -0.01998 -0.00144 3.10265 D95 0.95405 -0.00021 0.01883 -0.02058 -0.00175 0.95230 D96 -1.12054 -0.00011 0.01896 -0.01957 -0.00061 -1.12115 D97 -1.12387 -0.00028 0.02088 -0.02389 -0.00301 -1.12687 D98 3.00928 -0.00036 0.02117 -0.02449 -0.00332 3.00596 D99 0.93469 -0.00027 0.02130 -0.02348 -0.00218 0.93251 D100 -3.11901 -0.00019 0.01040 -0.00369 0.00672 -3.11230 D101 1.10304 -0.00026 0.00987 -0.00473 0.00515 1.10819 D102 -1.04347 -0.00021 0.01097 -0.00457 0.00639 -1.03707 D103 1.06026 -0.00027 0.01069 -0.00436 0.00632 1.06658 D104 -1.00087 -0.00034 0.01016 -0.00540 0.00476 -0.99611 D105 3.13581 -0.00029 0.01126 -0.00525 0.00600 -3.14138 D106 -0.97600 0.00050 0.00728 0.00321 0.01049 -0.96552 D107 -3.03713 0.00043 0.00675 0.00217 0.00892 -3.02821 D108 1.09954 0.00048 0.00784 0.00232 0.01016 1.10971 D109 1.26438 0.00010 0.00050 0.00977 0.01027 1.27465 D110 -0.87187 -0.00005 0.00243 0.00694 0.00937 -0.86250 D111 -2.93767 0.00002 0.00099 0.00798 0.00897 -2.92870 D112 -2.89984 0.00011 0.00467 0.00738 0.01204 -2.88780 D113 1.24710 -0.00004 0.00660 0.00455 0.01114 1.25824 D114 -0.81871 0.00004 0.00516 0.00559 0.01074 -0.80796 D115 -0.87143 0.00022 0.00589 0.00554 0.01143 -0.86001 D116 -3.00769 0.00007 0.00782 0.00271 0.01053 -2.99716 D117 1.20969 0.00014 0.00638 0.00375 0.01013 1.21983 D118 0.09017 -0.00021 0.00130 -0.00479 -0.00349 0.08669 D119 -3.00337 -0.00036 0.00627 -0.00534 0.00092 -3.00245 D120 3.13998 -0.00005 0.00036 -0.00556 -0.00520 3.13478 D121 0.04644 -0.00021 0.00533 -0.00611 -0.00079 0.04564 D122 -0.08856 0.00020 -0.00063 0.00385 0.00321 -0.08535 D123 3.02772 0.00032 -0.00079 0.00657 0.00578 3.03350 D124 -3.13706 0.00017 0.00032 0.00476 0.00507 -3.13199 D125 -0.02079 0.00029 0.00017 0.00748 0.00764 -0.01314 D126 -1.54753 -0.00043 0.00517 -0.00250 0.00268 -1.54486 D127 1.69375 -0.00019 0.01960 0.01036 0.02995 1.72370 D128 1.50372 -0.00033 0.00431 -0.00328 0.00104 1.50476 D129 -1.53818 -0.00009 0.01875 0.00957 0.02831 -1.50987 D130 3.12741 -0.00002 -0.00025 -0.00046 -0.00070 3.12671 D131 -0.03264 0.00011 -0.00164 0.00289 0.00124 -0.03140 D132 -0.06130 0.00007 -0.00519 -0.00007 -0.00527 -0.06657 D133 3.06183 0.00019 -0.00658 0.00328 -0.00332 3.05850 D134 -1.05555 0.00035 0.09610 0.01910 0.11520 -0.94035 D135 3.12004 0.00024 0.09142 0.01806 0.10947 -3.05367 D136 1.03171 0.00021 0.09123 0.01810 0.10934 1.14105 D137 2.13491 0.00022 0.10120 0.01860 0.11979 2.25470 D138 0.02732 0.00011 0.09652 0.01755 0.11407 0.14139 D139 -2.06101 0.00008 0.09633 0.01760 0.11393 -1.94708 D140 3.13948 -0.00011 0.00185 -0.00385 -0.00200 3.13748 D141 -0.02440 0.00003 0.00138 -0.00005 0.00132 -0.02308 D142 -0.02080 0.00002 0.00042 -0.00046 -0.00003 -0.02083 D143 3.09850 0.00015 -0.00005 0.00335 0.00329 3.10179 D144 -3.10828 -0.00015 0.00015 -0.00440 -0.00425 -3.11253 D145 0.02611 -0.00006 -0.00070 -0.00097 -0.00167 0.02445 D146 0.01101 -0.00002 -0.00032 -0.00060 -0.00092 0.01009 D147 -3.13778 0.00008 -0.00117 0.00283 0.00167 -3.13611 D148 0.02935 -0.00006 0.00028 -0.00088 -0.00061 0.02874 D149 -3.08752 -0.00019 0.00041 -0.00355 -0.00314 -3.09066 D150 -3.11935 0.00004 -0.00056 0.00250 0.00194 -3.11741 D151 0.04697 -0.00010 -0.00043 -0.00017 -0.00059 0.04637 D152 2.58493 -0.00015 -0.04321 0.00888 -0.03434 2.55060 D153 0.47304 -0.00018 -0.04088 0.00690 -0.03399 0.43906 D154 -1.61540 -0.00009 -0.04452 0.01008 -0.03444 -1.64984 D155 -0.58236 -0.00002 -0.04338 0.01164 -0.03174 -0.61410 D156 -2.69425 -0.00005 -0.04105 0.00966 -0.03139 -2.72564 D157 1.50049 0.00004 -0.04468 0.01284 -0.03184 1.46865 D158 0.14358 0.00051 -0.00056 -0.00493 -0.00544 0.13814 D159 2.72181 0.00177 0.03062 -0.00629 0.02401 2.74582 D160 -2.96583 -0.00003 -0.01015 0.00125 -0.00876 -2.97459 D161 -0.38759 0.00123 0.02103 -0.00011 0.02068 -0.36690 D162 -0.14412 -0.00053 0.00082 0.00484 0.00560 -0.13852 D163 -3.08784 -0.00081 0.01235 0.01229 0.02480 -3.06304 D164 2.96374 0.00004 0.01065 -0.00150 0.00905 2.97279 D165 0.02001 -0.00024 0.02218 0.00595 0.02826 0.04827 D166 1.35600 0.00014 -0.01094 -0.03197 -0.04294 1.31305 D167 -0.68888 0.00001 -0.00690 -0.03446 -0.04139 -0.73027 D168 -2.81379 -0.00006 -0.00577 -0.03483 -0.04063 -2.85442 D169 -1.74803 -0.00049 -0.02197 -0.02485 -0.04679 -1.79483 D170 2.49027 -0.00063 -0.01793 -0.02734 -0.04524 2.44503 D171 0.36536 -0.00069 -0.01680 -0.02771 -0.04448 0.32088 D172 1.27245 0.00125 -0.00545 0.01633 0.01088 1.28333 D173 -1.79963 0.00107 -0.00618 0.01031 0.00414 -1.79549 D174 -2.19624 0.00167 -0.02141 0.00383 -0.01760 -2.21384 D175 1.01487 0.00149 -0.02215 -0.00220 -0.02434 0.99052 D176 -0.05456 0.00021 0.00156 -0.00644 -0.00491 -0.05947 D177 3.12268 -0.00004 -0.00472 -0.00318 -0.00789 3.11479 D178 3.01753 0.00040 0.00235 -0.00053 0.00179 3.01932 D179 -0.08842 0.00016 -0.00393 0.00273 -0.00119 -0.08961 D180 -3.12459 0.00002 0.00548 0.00406 0.00953 -3.11506 D181 0.06334 0.00026 0.01222 0.00202 0.01424 0.07757 D182 0.08842 -0.00012 0.00491 -0.00219 0.00272 0.09114 D183 -3.00684 0.00012 0.01166 -0.00423 0.00742 -2.99942 D184 2.80207 -0.00005 0.03228 -0.01655 0.01573 2.81780 D185 0.69411 0.00008 0.03340 -0.01614 0.01726 0.71136 D186 -1.39553 -0.00016 0.03417 -0.01705 0.01713 -1.37840 D187 -0.37570 0.00020 0.03850 -0.01988 0.01861 -0.35709 D188 -2.48367 0.00033 0.03961 -0.01947 0.02014 -2.46353 D189 1.70988 0.00009 0.04039 -0.02038 0.02001 1.72989 D190 -3.11855 0.00004 0.00016 -0.00053 -0.00037 -3.11891 D191 0.02790 -0.00009 -0.00010 -0.00151 -0.00161 0.02629 D192 0.05830 -0.00021 -0.00575 0.00272 -0.00306 0.05524 D193 -3.07844 -0.00034 -0.00602 0.00174 -0.00430 -3.08274 D194 -3.14000 0.00009 -0.00118 0.00386 0.00268 -3.13732 D195 0.03089 -0.00002 0.00284 -0.00026 0.00257 0.03346 D196 0.00651 -0.00004 -0.00145 0.00287 0.00142 0.00793 D197 -3.10578 -0.00016 0.00257 -0.00125 0.00131 -3.10447 D198 3.08850 0.00004 -0.00411 0.00394 -0.00016 3.08834 D199 -0.03067 0.00006 -0.00176 0.00082 -0.00093 -0.03160 D200 -0.02381 -0.00007 -0.00009 -0.00017 -0.00026 -0.02407 D201 3.14021 -0.00005 0.00226 -0.00329 -0.00103 3.13918 D202 -0.02832 0.00003 -0.00207 0.00041 -0.00166 -0.02997 D203 3.06908 -0.00020 -0.00849 0.00232 -0.00616 3.06292 D204 3.13541 0.00005 0.00025 -0.00267 -0.00242 3.13299 D205 -0.05037 -0.00018 -0.00617 -0.00076 -0.00693 -0.05730 D206 -1.75704 -0.00016 -0.01237 -0.00020 -0.01258 -1.76962 D207 2.45440 -0.00011 -0.01493 -0.00108 -0.01602 2.43838 D208 0.37285 -0.00002 -0.01288 0.00044 -0.01244 0.36041 D209 1.43100 0.00009 -0.00558 -0.00222 -0.00779 1.42321 D210 -0.64075 0.00014 -0.00814 -0.00310 -0.01123 -0.65198 D211 -2.72230 0.00023 -0.00608 -0.00158 -0.00766 -2.72995 Item Value Threshold Converged? Maximum Force 0.004885 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.385036 0.001800 NO RMS Displacement 0.081705 0.001200 NO Predicted change in Energy=-2.875049D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:17:02 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.92D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.283353 -0.139019 -0.954698 2 13 0 2.740796 0.064492 0.822922 3 6 0 -1.244662 2.542692 0.002564 4 6 0 -2.421111 3.275181 0.044628 5 1 0 -3.350107 2.742534 0.204618 6 6 0 -2.453297 4.668212 -0.140705 7 1 0 -3.400085 5.195730 -0.093196 8 6 0 -1.283987 5.333241 -0.403211 9 1 0 -1.275582 6.407578 -0.559022 10 6 0 -0.054439 4.631404 -0.490691 11 6 0 1.123444 5.364503 -0.782174 12 1 0 1.037021 6.436318 -0.932632 13 6 0 2.338763 4.736483 -0.874587 14 1 0 3.242019 5.293927 -1.099243 15 6 0 2.409335 3.347332 -0.668109 16 1 0 3.368106 2.844811 -0.724869 17 6 0 1.290457 2.586331 -0.370378 18 6 0 -0.001897 3.200545 -0.283485 19 6 0 -2.045519 0.623935 1.267010 20 6 0 -1.941118 1.167930 2.704866 21 6 0 -1.732465 0.011416 3.713033 22 1 0 -0.845700 -0.574387 3.477399 23 1 0 -2.593522 -0.650837 3.769580 24 1 0 -1.583135 0.455419 4.701125 25 6 0 -3.248066 1.889112 3.101089 26 1 0 -3.127628 2.287358 4.113295 27 1 0 -4.093968 1.200240 3.115362 28 1 0 -3.473197 2.725057 2.436725 29 6 0 -0.752342 2.138267 2.856133 30 1 0 -0.931887 3.099883 2.377493 31 1 0 0.164993 1.710672 2.448293 32 1 0 -0.590703 2.320508 3.921722 33 6 0 -3.498918 -1.402550 1.606473 34 6 0 -4.889432 -1.235603 1.748913 35 6 0 -5.600364 -2.198502 2.473309 36 1 0 -6.671324 -2.072701 2.601596 37 6 0 -4.958962 -3.312775 3.007746 38 1 0 -5.524533 -4.048811 3.570636 39 6 0 -3.594054 -3.491669 2.798647 40 1 0 -3.094187 -4.372920 3.190370 41 6 0 -2.843424 -2.554245 2.082522 42 6 0 -5.619430 -0.092951 1.087680 43 1 0 -5.190489 0.882203 1.330628 44 1 0 -6.669410 -0.084707 1.388229 45 1 0 -5.582791 -0.181891 -0.002472 46 6 0 -1.380922 -2.811596 1.817988 47 1 0 -0.916526 -3.331185 2.660291 48 1 0 -0.814297 -1.898946 1.640438 49 1 0 -1.260552 -3.440898 0.930147 50 6 0 1.659754 0.362809 -1.217193 51 53 0 -3.908326 1.011414 -2.498881 52 53 0 -1.226456 -2.123195 -2.060721 53 53 0 2.030247 -0.924577 3.009292 54 53 0 5.143250 0.839406 0.831700 55 7 0 -1.372529 1.132337 0.192310 56 7 0 -2.773050 -0.427829 0.861911 57 7 0 1.535090 1.193479 -0.160562 58 7 0 2.344795 -0.732138 -0.874970 59 6 0 1.121191 0.691696 -2.570418 60 1 0 1.766914 1.435007 -3.045503 61 1 0 0.131698 1.142846 -2.470464 62 1 0 1.063976 -0.198606 -3.193113 63 6 0 2.751508 -1.785492 -1.734097 64 6 0 2.403919 -3.107407 -1.375183 65 6 0 1.692215 -3.393281 -0.081112 66 6 0 2.769355 -4.147997 -2.227229 67 1 0 2.485709 -5.163138 -1.966072 68 6 0 3.490723 -3.901956 -3.395594 69 1 0 3.764597 -4.722713 -4.051230 70 6 0 3.886515 -2.606006 -3.697423 71 1 0 4.490833 -2.413975 -4.579652 72 6 0 3.543824 -1.527633 -2.869217 73 6 0 4.092360 -0.159526 -3.198810 74 1 0 3.509858 0.342024 -3.979657 75 1 0 5.116001 -0.252533 -3.570907 76 1 0 4.124271 0.492976 -2.324473 77 1 0 1.218207 -4.376787 -0.106662 78 1 0 0.921218 -2.651117 0.129479 79 1 0 2.391679 -3.383978 0.762435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0543542 0.0337473 0.0331346 Leave Link 202 at Sun Oct 29 10:17:02 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5604.6365791456 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2646871801 Hartrees. Nuclear repulsion after empirical dispersion term = 5604.3718919655 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:17:02 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29956 LenP2D= 87566. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 772 778 782 782 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:17:05 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:17:05 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999898 0.009030 -0.010771 0.002587 Ang= 1.64 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97791516407 Leave Link 401 at Sun Oct 29 10:17:14 2023, MaxMem= 1073741824 cpu: 70.4 elap: 8.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.26863990214 DIIS: error= 3.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.26863990214 IErMin= 1 ErrMin= 3.65D-03 ErrMax= 3.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-03 BMatP= 8.57D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 GapD= 0.547 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.70D-04 MaxDP=1.08D-02 OVMax= 2.30D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 E= -2029.28547426348 Delta-E= -0.016834361336 Rises=F Damp=F DIIS: error= 5.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28547426348 IErMin= 2 ErrMin= 5.23D-04 ErrMax= 5.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-05 BMatP= 8.57D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: -0.734D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.730D-01 0.107D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=1.82D-03 DE=-1.68D-02 OVMax= 3.99D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 1.06D+00 E= -2029.28565058915 Delta-E= -0.000176325673 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28565058915 IErMin= 3 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-05 BMatP= 8.86D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.440D-01 0.587D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.439D-01 0.586D+00 0.458D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.69D-03 DE=-1.76D-04 OVMax= 2.44D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 1.07D+00 6.83D-01 E= -2029.28570601759 Delta-E= -0.000055428435 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28570601759 IErMin= 4 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 6.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-02 0.913D-01 0.294D+00 0.623D+00 Coeff: -0.850D-02 0.913D-01 0.294D+00 0.623D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=5.95D-04 DE=-5.54D-05 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28578322610 Delta-E= -0.000077208509 Rises=F Damp=F DIIS: error= 4.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28578322610 IErMin= 1 ErrMin= 4.37D-04 ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 3.64D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=5.95D-04 DE=-7.72D-05 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-04 CP: 1.00D+00 E= -2029.28580950787 Delta-E= -0.000026281771 Rises=F Damp=F DIIS: error= 8.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28580950787 IErMin= 2 ErrMin= 8.86D-05 ErrMax= 8.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-06 BMatP= 3.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00 0.749D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.07D-03 DE=-2.63D-05 OVMax= 2.15D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.00D+00 E= -2029.28579361472 Delta-E= 0.000015893146 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28580950787 IErMin= 2 ErrMin= 8.86D-05 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 9.63D-06 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.517D-02 0.619D+00 0.376D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: 0.232D-02 0.645D+00 0.353D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=5.84D-04 DE= 1.59D-05 OVMax= 1.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.01D+00 4.57D-01 E= -2029.28581895737 Delta-E= -0.000025342654 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28581895737 IErMin= 4 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-07 BMatP= 9.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.389D+00 0.207D+00 0.407D+00 Coeff: -0.317D-02 0.389D+00 0.207D+00 0.407D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.16D-04 DE=-2.53D-05 OVMax= 1.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.01D+00 3.97D-01 4.78D-01 E= -2029.28581949092 Delta-E= -0.000000533543 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28581949092 IErMin= 5 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 4.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.229D+00 0.120D+00 0.267D+00 0.386D+00 Coeff: -0.227D-02 0.229D+00 0.120D+00 0.267D+00 0.386D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=2.15D-05 DE=-5.34D-07 OVMax= 4.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 3.94D-01 4.74D-01 5.30D-01 E= -2029.28581951151 Delta-E= -0.000000020596 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28581951151 IErMin= 6 ErrMin= 6.58D-07 ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.111D+00 0.584D-01 0.131D+00 0.221D+00 0.480D+00 Coeff: -0.114D-02 0.111D+00 0.584D-01 0.131D+00 0.221D+00 0.480D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=3.70D-06 DE=-2.06D-08 OVMax= 9.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.01D+00 3.95D-01 4.72D-01 5.60D-01 CP: 8.58D-01 E= -2029.28581951206 Delta-E= -0.000000000543 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28581951206 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-11 BMatP= 5.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.177D-01 0.942D-02 0.212D-01 0.501D-01 0.278D+00 Coeff-Com: 0.624D+00 Coeff: -0.197D-03 0.177D-01 0.942D-02 0.212D-01 0.501D-01 0.278D+00 Coeff: 0.624D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.15D-06 DE=-5.43D-10 OVMax= 2.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.01D+00 3.95D-01 4.73D-01 5.64D-01 CP: 8.82D-01 7.95D-01 E= -2029.28581951220 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28581951220 IErMin= 8 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-12 BMatP= 6.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-05-0.108D-02-0.520D-03-0.105D-02 0.601D-02 0.109D+00 Coeff-Com: 0.354D+00 0.533D+00 Coeff: 0.234D-05-0.108D-02-0.520D-03-0.105D-02 0.601D-02 0.109D+00 Coeff: 0.354D+00 0.533D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=4.16D-07 DE=-1.48D-10 OVMax= 7.94D-07 SCF Done: E(RB3LYP) = -2029.28581951 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0225 KE= 1.984634790294D+03 PE=-1.592435490791D+04 EE= 6.306062406143D+03 Leave Link 502 at Sun Oct 29 10:21:11 2023, MaxMem= 1073741824 cpu: 1893.1 elap: 237.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29956 LenP2D= 87566. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:21:14 2023, MaxMem= 1073741824 cpu: 16.9 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:21:14 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:22:49 2023, MaxMem= 1073741824 cpu: 757.2 elap: 94.8 (Enter /opt/g16/l716.exe) Dipole =-9.76467724D-01 1.07207200D+00 2.29656692D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000393974 0.000418592 0.000224755 2 13 -0.002484655 0.001128946 0.000049313 3 6 0.000160360 -0.000444430 -0.000201731 4 6 -0.000232415 -0.000008958 0.000358617 5 1 0.000094006 -0.000062325 0.000081770 6 6 -0.000162636 -0.000105022 0.000104151 7 1 0.000056736 0.000028806 -0.000069565 8 6 0.000027733 0.000089955 -0.000093240 9 1 0.000012459 0.000026264 0.000063215 10 6 -0.000056774 -0.000479686 0.000009713 11 6 -0.000194233 0.000110211 0.000090288 12 1 -0.000029994 0.000026326 -0.000063752 13 6 0.000107336 0.000085555 0.000048732 14 1 -0.000043151 0.000039107 0.000019782 15 6 -0.000021937 0.000094709 -0.000362819 16 1 -0.000069616 0.000070522 -0.000125364 17 6 -0.000810552 -0.000918341 -0.001736259 18 6 0.000205464 0.000483033 0.000123459 19 6 -0.000858734 -0.000476215 -0.000773605 20 6 0.000169462 -0.000748135 -0.000479280 21 6 0.000248236 0.000589601 0.000256411 22 1 0.000108397 -0.000164306 -0.000088618 23 1 0.000032610 0.000164654 -0.000153429 24 1 -0.000146355 -0.000005908 -0.000083687 25 6 0.000229163 0.000379093 0.000410684 26 1 -0.000087827 -0.000012296 0.000005252 27 1 0.000203767 -0.000093970 0.000353771 28 1 0.000181171 0.000046833 -0.000062935 29 6 0.000012222 0.000046597 -0.000071009 30 1 0.000077818 -0.000116294 -0.000230647 31 1 0.000082168 0.000001525 -0.000057737 32 1 -0.000056778 -0.000033276 -0.000077770 33 6 -0.001390199 -0.000724713 -0.000471201 34 6 0.000716402 -0.000308246 0.000104088 35 6 -0.000137399 0.000450113 0.000517065 36 1 0.000114541 -0.000052264 -0.000084052 37 6 -0.000454758 -0.000144273 -0.000130651 38 1 0.000045212 -0.000014297 -0.000042265 39 6 0.000335726 -0.000271632 0.000071173 40 1 0.000039882 -0.000085878 -0.000007573 41 6 -0.000456208 0.000476794 0.000567797 42 6 -0.000322296 0.000348132 -0.000770466 43 1 -0.000158939 -0.000019093 -0.000090379 44 1 0.000202561 0.000090348 0.000012759 45 1 0.000073145 -0.000323276 0.000267924 46 6 0.001062050 -0.000501221 -0.000370245 47 1 0.000004568 0.000087706 -0.000024717 48 1 0.000256206 0.000062349 0.000147554 49 1 0.000356391 0.000012304 -0.000197883 50 6 0.000604554 -0.000265614 -0.000047466 51 53 -0.000081762 0.000038664 -0.000412252 52 53 -0.000161752 -0.000817104 0.000166476 53 53 -0.000434961 -0.000436855 -0.000028315 54 53 0.000594253 0.000169657 0.000019475 55 7 0.000899082 0.000999626 0.000657233 56 7 0.000375473 0.000470359 0.000751859 57 7 0.000644905 0.001631278 0.002494586 58 7 0.000682190 -0.001319769 -0.001440597 59 6 0.000195589 -0.000002154 -0.000156890 60 1 0.000127030 0.000176063 -0.000031675 61 1 -0.000254980 -0.000124215 0.000237412 62 1 -0.000374447 0.000148891 0.000168514 63 6 0.001123303 -0.000960163 0.000336248 64 6 0.000058952 0.002199113 -0.000387274 65 6 0.000972540 0.000587184 -0.000161984 66 6 -0.000399489 -0.000344758 0.000453692 67 1 0.000026658 -0.000137240 0.000074083 68 6 0.000440029 -0.000610967 -0.000447097 69 1 0.000094039 -0.000054881 0.000020143 70 6 -0.000108318 0.000844716 -0.000312501 71 1 -0.000027170 0.000030172 -0.000002829 72 6 -0.001212189 -0.000061476 0.000830478 73 6 0.000111735 -0.000134368 -0.000197127 74 1 -0.000195045 0.000011951 0.000093538 75 1 -0.000043634 0.000026522 0.000303206 76 1 -0.000042208 -0.000038445 -0.000075326 77 1 0.000074055 -0.000429732 0.000105645 78 1 -0.000913717 -0.000791317 0.000206232 79 1 -0.000209021 -0.000049158 -0.000184878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494586 RMS 0.000500627 Leave Link 716 at Sun Oct 29 10:22:49 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006319934 RMS 0.000814584 Search for a local minimum. Step number 64 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81458D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 DE= -2.54D-04 DEPred=-2.88D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 3.0000D-01 1.2220D+00 Trust test= 8.82D-01 RLast= 4.07D-01 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 ITU= -1 1 -1 0 Eigenvalues --- 0.00078 0.00148 0.00197 0.00269 0.00321 Eigenvalues --- 0.00363 0.00386 0.00650 0.00691 0.00834 Eigenvalues --- 0.01127 0.01368 0.01491 0.01518 0.01552 Eigenvalues --- 0.01569 0.01577 0.01646 0.01654 0.01757 Eigenvalues --- 0.01790 0.01828 0.01890 0.01921 0.01956 Eigenvalues --- 0.01971 0.01995 0.02022 0.02034 0.02055 Eigenvalues --- 0.02086 0.02103 0.02106 0.02107 0.02127 Eigenvalues --- 0.02127 0.02141 0.02151 0.02154 0.02158 Eigenvalues --- 0.02190 0.02253 0.02263 0.02314 0.02386 Eigenvalues --- 0.02510 0.02871 0.03114 0.03263 0.04111 Eigenvalues --- 0.04433 0.04704 0.05213 0.05264 0.05275 Eigenvalues --- 0.05390 0.05745 0.05757 0.05809 0.05915 Eigenvalues --- 0.06136 0.06333 0.06565 0.06913 0.07098 Eigenvalues --- 0.07143 0.07216 0.07317 0.07353 0.07410 Eigenvalues --- 0.07479 0.07572 0.07736 0.08307 0.08520 Eigenvalues --- 0.08777 0.08914 0.09115 0.09305 0.11356 Eigenvalues --- 0.12093 0.13209 0.13551 0.14002 0.14745 Eigenvalues --- 0.15270 0.15426 0.15760 0.15801 0.15910 Eigenvalues --- 0.15949 0.15979 0.15981 0.15993 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16009 0.16013 0.16017 0.16019 0.16029 Eigenvalues --- 0.16043 0.16048 0.16064 0.16080 0.16105 Eigenvalues --- 0.16125 0.16159 0.16178 0.16260 0.16373 Eigenvalues --- 0.16569 0.16649 0.16840 0.18659 0.19158 Eigenvalues --- 0.19952 0.20719 0.20815 0.22051 0.22088 Eigenvalues --- 0.22178 0.22203 0.22950 0.23434 0.23526 Eigenvalues --- 0.23647 0.23903 0.24065 0.24598 0.24863 Eigenvalues --- 0.24978 0.25051 0.25177 0.25267 0.25687 Eigenvalues --- 0.25872 0.26388 0.27080 0.28281 0.29029 Eigenvalues --- 0.29176 0.29569 0.31689 0.31796 0.32350 Eigenvalues --- 0.32580 0.32897 0.32945 0.33061 0.33148 Eigenvalues --- 0.33253 0.33360 0.33467 0.33477 0.33593 Eigenvalues --- 0.33689 0.33774 0.33814 0.33855 0.33949 Eigenvalues --- 0.33966 0.33974 0.33998 0.34014 0.34035 Eigenvalues --- 0.34051 0.34065 0.34154 0.34228 0.34565 Eigenvalues --- 0.34668 0.34734 0.34811 0.34819 0.34821 Eigenvalues --- 0.34825 0.34917 0.34945 0.34970 0.34984 Eigenvalues --- 0.35039 0.35076 0.35273 0.35327 0.35432 Eigenvalues --- 0.36104 0.37299 0.37753 0.38674 0.39665 Eigenvalues --- 0.39688 0.40327 0.40474 0.40651 0.40996 Eigenvalues --- 0.41547 0.41603 0.41865 0.42506 0.42762 Eigenvalues --- 0.42876 0.43463 0.43697 0.44649 0.45162 Eigenvalues --- 0.45291 0.45421 0.45784 0.45941 0.46343 Eigenvalues --- 0.46588 0.46823 0.48506 0.49901 0.50046 Eigenvalues --- 0.52149 0.55831 0.60943 0.77656 0.89359 Eigenvalues --- 3.83071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 RFO step: Lambda=-3.99968269D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.54D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1028597047D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 9.35D-04 Info= 0 Equed=N FErr= 9.44D-14 BErr= 7.03D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.03948 0.53913 -0.57860 Iteration 1 RMS(Cart)= 0.03048587 RMS(Int)= 0.00038233 Iteration 2 RMS(Cart)= 0.00056248 RMS(Int)= 0.00004563 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004563 ITry= 1 IFail=0 DXMaxC= 1.44D-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 4.76141 -0.00031 0.00012 -0.00057 -0.00045 4.76096 R2 4.73461 0.00075 -0.00074 0.00361 0.00287 4.73748 R3 3.66508 0.00025 0.00338 0.00097 0.00433 3.66941 R4 3.59708 0.00012 -0.00359 -0.00108 -0.00466 3.59242 R5 4.72936 0.00002 -0.00202 0.00278 0.00076 4.73012 R6 4.77034 -0.00049 0.00077 -0.00333 -0.00256 4.76778 R7 3.63279 0.00078 -0.00309 0.00478 0.00171 3.63450 R8 3.62230 -0.00008 0.00051 -0.00060 -0.00016 3.62214 R9 2.62008 0.00016 -0.00024 -0.00017 -0.00040 2.61967 R10 2.71165 0.00326 -0.00021 0.00189 0.00168 2.71333 R11 2.70003 0.00039 0.00185 -0.00051 0.00134 2.70137 R12 2.04610 0.00012 -0.00020 -0.00043 -0.00063 2.04547 R13 2.65634 -0.00093 0.00017 -0.00031 -0.00014 2.65620 R14 2.05011 0.00005 -0.00011 0.00012 0.00001 2.05012 R15 2.59000 -0.00128 0.00002 -0.00027 -0.00025 2.58975 R16 2.05150 0.00003 0.00001 0.00001 0.00003 2.05153 R17 2.68049 -0.00035 -0.00023 -0.00016 -0.00039 2.68010 R18 2.67902 -0.00008 -0.00006 0.00033 0.00027 2.67929 R19 2.73394 0.00162 0.00036 -0.00046 -0.00010 2.73384 R20 2.05181 0.00002 -0.00000 0.00001 0.00001 2.05182 R21 2.59103 -0.00135 0.00007 -0.00055 -0.00048 2.59055 R22 2.05023 0.00006 -0.00007 0.00012 0.00005 2.05028 R23 2.65730 -0.00089 0.00024 0.00012 0.00036 2.65766 R24 2.04841 0.00005 0.00043 -0.00015 0.00028 2.04868 R25 2.61825 0.00051 -0.00099 0.00065 -0.00034 2.61790 R26 2.70896 0.00273 -0.00025 0.00126 0.00101 2.70997 R27 2.70165 -0.00119 0.00073 -0.00205 -0.00133 2.70032 R28 2.91181 0.00050 -0.00121 0.00130 0.00009 2.91190 R29 2.58165 0.00131 -0.00145 0.00227 0.00082 2.58248 R30 2.53506 0.00069 -0.00002 0.00061 0.00060 2.53566 R31 2.92600 -0.00043 0.00044 -0.00061 -0.00018 2.92583 R32 2.91852 0.00057 -0.00047 0.00129 0.00082 2.91934 R33 2.91387 0.00002 -0.00001 -0.00024 -0.00025 2.91362 R34 2.05715 -0.00001 -0.00059 0.00078 0.00019 2.05733 R35 2.05554 -0.00011 -0.00004 -0.00033 -0.00037 2.05517 R36 2.06643 0.00006 -0.00011 0.00012 0.00001 2.06645 R37 2.06808 -0.00002 0.00003 0.00001 0.00004 2.06812 R38 2.06171 0.00030 0.00017 0.00034 0.00052 2.06222 R39 2.06220 0.00001 0.00007 -0.00031 -0.00024 2.06196 R40 2.05801 -0.00019 0.00029 -0.00015 0.00014 2.05815 R41 2.06203 -0.00009 0.00011 -0.00029 -0.00018 2.06185 R42 2.06562 0.00007 -0.00017 0.00014 -0.00003 2.06558 R43 2.66021 0.00047 -0.00110 0.00222 0.00112 2.66133 R44 2.66089 -0.00014 0.00079 -0.00091 -0.00011 2.66078 R45 2.69333 0.00101 -0.00074 0.00056 -0.00019 2.69315 R46 2.64383 -0.00044 0.00033 -0.00106 -0.00073 2.64310 R47 2.85078 -0.00028 -0.00000 -0.00053 -0.00053 2.85025 R48 2.05211 0.00009 -0.00011 0.00021 0.00010 2.05220 R49 2.63115 0.00000 -0.00020 0.00026 0.00006 2.63121 R50 2.05143 0.00005 -0.00007 0.00010 0.00003 2.05146 R51 2.63120 -0.00043 0.00038 -0.00080 -0.00043 2.63078 R52 2.05270 0.00006 -0.00003 0.00008 0.00005 2.05274 R53 2.64227 0.00040 -0.00038 0.00058 0.00021 2.64248 R54 2.85037 -0.00157 0.00131 -0.00144 -0.00013 2.85024 R55 2.06486 0.00007 -0.00040 -0.00055 -0.00095 2.06391 R56 2.06392 0.00020 -0.00022 0.00053 0.00032 2.06424 R57 2.06809 0.00022 0.00063 0.00040 0.00103 2.06912 R58 2.06587 -0.00003 0.00009 -0.00003 0.00006 2.06593 R59 2.05756 -0.00009 -0.00041 0.00010 -0.00031 2.05725 R60 2.06903 -0.00029 -0.00008 0.00005 -0.00003 2.06900 R61 2.55080 0.00004 -0.00032 0.00228 0.00204 2.55283 R62 2.52496 0.00076 -0.00172 0.00017 -0.00155 2.52342 R63 2.82161 0.00024 -0.00031 -0.00017 -0.00047 2.82113 R64 2.68119 0.00044 -0.00143 0.00084 -0.00059 2.68060 R65 2.06593 0.00004 0.00007 -0.00005 0.00003 2.06595 R66 2.06372 -0.00025 0.00033 -0.00065 -0.00032 2.06340 R67 2.05595 0.00005 -0.00027 -0.00011 -0.00038 2.05557 R68 2.67054 -0.00081 0.00157 -0.00212 -0.00055 2.66999 R69 2.66093 0.00145 -0.00181 0.00190 0.00009 2.66102 R70 2.84268 0.00017 -0.00034 0.00094 0.00060 2.84329 R71 2.63368 0.00051 -0.00174 0.00163 -0.00012 2.63356 R72 2.06372 0.00044 -0.00005 0.00063 0.00058 2.06430 R73 2.06109 -0.00122 0.00102 -0.00087 0.00015 2.06125 R74 2.07088 0.00026 -0.00009 -0.00001 -0.00010 2.07078 R75 2.05205 0.00013 -0.00009 0.00008 -0.00001 2.05203 R76 2.63614 -0.00057 0.00127 -0.00086 0.00041 2.63655 R77 2.05147 0.00001 -0.00004 0.00001 -0.00003 2.05144 R78 2.62341 0.00051 -0.00109 0.00110 0.00002 2.62343 R79 2.05312 0.00003 -0.00002 0.00002 0.00000 2.05312 R80 2.64983 -0.00047 0.00122 -0.00097 0.00025 2.65009 R81 2.85420 -0.00006 0.00006 0.00018 0.00025 2.85445 R82 2.07059 0.00002 -0.00012 -0.00003 -0.00014 2.07045 R83 2.06573 0.00006 -0.00014 0.00017 0.00003 2.06576 R84 2.06252 0.00003 0.00010 -0.00005 0.00005 2.06257 A1 1.94239 0.00038 -0.00256 0.00048 -0.00212 1.94027 A2 1.94552 -0.00077 0.00161 -0.00355 -0.00199 1.94354 A3 2.08088 -0.00087 0.00064 0.00243 0.00306 2.08394 A4 2.19210 0.00059 0.00148 0.00764 0.00917 2.20127 A5 1.99288 0.00017 0.00002 -0.00706 -0.00700 1.98588 A6 1.21948 0.00032 0.00015 0.00027 0.00041 1.21989 A7 1.96979 -0.00022 0.00268 -0.00078 0.00191 1.97170 A8 2.09551 0.00060 -0.01105 -0.00050 -0.01141 2.08410 A9 2.15427 -0.00052 0.00950 -0.00364 0.00581 2.16008 A10 2.00248 -0.00032 0.00841 -0.00310 0.00539 2.00787 A11 1.90421 0.00052 -0.01039 0.00912 -0.00108 1.90313 A12 1.22531 0.00002 -0.00025 -0.00050 -0.00067 1.22464 A13 2.09292 -0.00053 0.00032 -0.00097 -0.00067 2.09224 A14 2.02809 -0.00579 -0.00196 0.00016 -0.00182 2.02627 A15 2.16098 0.00632 0.00195 0.00064 0.00257 2.16355 A16 2.06305 -0.00067 -0.00010 0.00010 -0.00000 2.06304 A17 2.14003 0.00134 -0.00001 0.00038 0.00037 2.14039 A18 2.07985 -0.00066 0.00011 -0.00047 -0.00036 2.07950 A19 2.08988 0.00011 0.00010 -0.00014 -0.00003 2.08985 A20 2.07896 -0.00022 -0.00016 0.00041 0.00024 2.07920 A21 2.11416 0.00011 0.00007 -0.00023 -0.00016 2.11400 A22 2.11096 -0.00013 -0.00014 -0.00003 -0.00018 2.11078 A23 2.10745 0.00021 0.00029 -0.00031 -0.00004 2.10741 A24 2.06473 -0.00008 -0.00011 0.00034 0.00023 2.06496 A25 2.06806 -0.00264 0.00047 -0.00089 -0.00042 2.06764 A26 2.10832 0.00122 -0.00011 0.00029 0.00016 2.10848 A27 2.10681 0.00142 -0.00035 0.00060 0.00024 2.10705 A28 2.06329 -0.00010 -0.00020 0.00020 0.00001 2.06330 A29 2.11000 0.00029 0.00025 -0.00004 0.00020 2.11020 A30 2.10990 -0.00018 -0.00004 -0.00016 -0.00020 2.10969 A31 2.11362 0.00019 0.00001 -0.00013 -0.00012 2.11351 A32 2.07953 -0.00041 0.00013 0.00014 0.00026 2.07980 A33 2.09002 0.00022 -0.00012 -0.00001 -0.00014 2.08988 A34 2.08826 -0.00066 0.00119 -0.00122 -0.00005 2.08822 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-0.00005 0.00276 -0.00116 0.00159 0.04723 D122 -0.08535 0.00017 -0.00021 0.00307 0.00286 -0.08249 D123 3.03350 0.00019 -0.00018 0.00728 0.00710 3.04059 D124 -3.13199 0.00013 0.00037 0.00039 0.00075 -3.13124 D125 -0.01314 0.00015 0.00039 0.00460 0.00499 -0.00816 D126 -1.54486 -0.00004 0.00281 -0.00326 -0.00044 -1.54530 D127 1.72370 -0.00089 0.01145 -0.01209 -0.00064 1.72305 D128 1.50476 0.00008 0.00230 -0.00063 0.00167 1.50644 D129 -1.50987 -0.00077 0.01094 -0.00946 0.00147 -1.50840 D130 3.12671 -0.00004 -0.00016 -0.00096 -0.00112 3.12559 D131 -0.03140 0.00009 -0.00081 0.00158 0.00077 -0.03063 D132 -0.06657 0.00012 -0.00293 -0.00023 -0.00317 -0.06974 D133 3.05850 0.00025 -0.00358 0.00231 -0.00128 3.05723 D134 -0.94035 0.00025 0.05487 0.01570 0.07057 -0.86978 D135 -3.05367 0.00017 0.05219 0.01472 0.06691 -2.98676 D136 1.14105 0.00028 0.05209 0.01655 0.06864 1.20969 D137 2.25470 0.00005 0.05772 0.01490 0.07262 2.32733 D138 0.14139 -0.00003 0.05504 0.01393 0.06897 0.21035 D139 -1.94708 0.00008 0.05494 0.01575 0.07069 -1.87639 D140 3.13748 -0.00007 0.00089 -0.00195 -0.00107 3.13642 D141 -0.02308 0.00000 0.00077 0.00025 0.00102 -0.02206 D142 -0.02083 0.00006 0.00022 0.00064 0.00085 -0.01998 D143 3.10179 0.00014 0.00011 0.00284 0.00294 3.10473 D144 -3.11253 -0.00005 -0.00009 -0.00254 -0.00263 -3.11516 D145 0.02445 -0.00005 -0.00043 -0.00049 -0.00092 0.02353 D146 0.01009 0.00003 -0.00020 -0.00034 -0.00055 0.00955 D147 -3.13611 0.00003 -0.00055 0.00171 0.00117 -3.13495 D148 0.02874 -0.00001 0.00012 -0.00107 -0.00095 0.02779 D149 -3.09066 -0.00005 0.00009 -0.00522 -0.00513 -3.09579 D150 -3.11741 -0.00001 -0.00022 0.00096 0.00074 -3.11667 D151 0.04637 -0.00005 -0.00025 -0.00319 -0.00344 0.04294 D152 2.55060 -0.00012 -0.02398 -0.00638 -0.03036 2.52023 D153 0.43906 -0.00019 -0.02275 -0.00806 -0.03082 0.40824 D154 -1.64984 -0.00009 -0.02467 -0.00560 -0.03027 -1.68011 D155 -0.61410 -0.00008 -0.02397 -0.00208 -0.02605 -0.64014 D156 -2.72564 -0.00015 -0.02273 -0.00377 -0.02650 -2.75214 D157 1.46865 -0.00005 -0.02466 -0.00130 -0.02595 1.44270 D158 0.13814 0.00046 -0.00051 0.00655 0.00608 0.14422 D159 2.74582 -0.00181 0.01698 -0.01450 0.00221 2.74803 D160 -2.97459 0.00079 -0.00566 0.00122 -0.00432 -2.97892 D161 -0.36690 -0.00148 0.01183 -0.01983 -0.00820 -0.37510 D162 -0.13852 -0.00050 0.00065 -0.00677 -0.00617 -0.14469 D163 -3.06304 -0.00016 0.00745 -0.00839 -0.00080 -3.06384 D164 2.97279 -0.00084 0.00593 -0.00110 0.00475 2.97754 D165 0.04827 -0.00049 0.01273 -0.00271 0.01012 0.05839 D166 1.31305 -0.00039 -0.00742 -0.00495 -0.01240 1.30065 D167 -0.73027 -0.00031 -0.00525 -0.00722 -0.01249 -0.74276 D168 -2.85442 -0.00055 -0.00463 -0.00669 -0.01134 -2.86576 D169 -1.79483 -0.00001 -0.01335 -0.01121 -0.02454 -1.81937 D170 2.44503 0.00007 -0.01117 -0.01347 -0.02462 2.42041 D171 0.32088 -0.00017 -0.01056 -0.01295 -0.02348 0.29741 D172 1.28333 0.00032 -0.00242 0.00657 0.00416 1.28749 D173 -1.79549 0.00047 -0.00307 0.00748 0.00442 -1.79107 D174 -2.21384 -0.00032 -0.01191 0.00845 -0.00348 -2.21731 D175 0.99052 -0.00017 -0.01256 0.00936 -0.00321 0.98731 D176 -0.05947 -0.00004 0.00062 -0.01224 -0.01164 -0.07110 D177 3.11479 0.00003 -0.00278 -0.00697 -0.00974 3.10505 D178 3.01932 -0.00016 0.00130 -0.01318 -0.01191 3.00741 D179 -0.08961 -0.00009 -0.00210 -0.00791 -0.01001 -0.09962 D180 -3.11506 -0.00009 0.00324 0.00544 0.00869 -3.10637 D181 0.07757 -0.00004 0.00696 0.00680 0.01376 0.09134 D182 0.09114 0.00007 0.00268 0.00636 0.00904 0.10018 D183 -2.99942 0.00012 0.00640 0.00772 0.01411 -2.98530 D184 2.81780 0.00009 0.01753 0.02557 0.04309 2.86089 D185 0.71136 0.00009 0.01817 0.02415 0.04232 0.75368 D186 -1.37840 0.00001 0.01857 0.02362 0.04220 -1.33621 D187 -0.35709 0.00004 0.02089 0.02024 0.04113 -0.31596 D188 -2.46353 0.00004 0.02154 0.01882 0.04035 -2.42317 D189 1.72989 -0.00004 0.02194 0.01829 0.04023 1.77012 D190 -3.11891 0.00006 0.00007 0.00219 0.00227 -3.11665 D191 0.02629 0.00006 -0.00012 0.00358 0.00346 0.02975 D192 0.05524 0.00009 -0.00313 0.00733 0.00418 0.05941 D193 -3.08274 0.00010 -0.00332 0.00872 0.00537 -3.07737 D194 -3.13732 0.00003 -0.00051 0.00158 0.00107 -3.13625 D195 0.03346 0.00002 0.00159 0.00223 0.00380 0.03727 D196 0.00793 0.00003 -0.00070 0.00298 0.00227 0.01020 D197 -3.10447 0.00003 0.00140 0.00363 0.00501 -3.09946 D198 3.08834 -0.00003 -0.00216 -0.00252 -0.00467 3.08367 D199 -0.03160 -0.00003 -0.00096 -0.00385 -0.00480 -0.03639 D200 -0.02407 -0.00003 -0.00006 -0.00186 -0.00192 -0.02599 D201 3.13918 -0.00003 0.00114 -0.00319 -0.00205 3.13713 D202 -0.02997 -0.00001 -0.00115 -0.00037 -0.00152 -0.03149 D203 3.06292 -0.00003 -0.00469 -0.00171 -0.00639 3.05653 D204 3.13299 -0.00001 0.00003 -0.00168 -0.00164 3.13135 D205 -0.05730 -0.00003 -0.00351 -0.00302 -0.00652 -0.06382 D206 -1.76962 -0.00009 -0.00698 0.01112 0.00414 -1.76548 D207 2.43838 0.00015 -0.00845 0.01177 0.00331 2.44169 D208 0.36041 0.00006 -0.00723 0.01160 0.00436 0.36477 D209 1.42321 -0.00006 -0.00323 0.01250 0.00928 1.43249 D210 -0.65198 0.00019 -0.00470 0.01315 0.00845 -0.64353 D211 -2.72995 0.00010 -0.00349 0.01298 0.00950 -2.72045 Item Value Threshold Converged? Maximum Force 0.006320 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.143927 0.001800 NO RMS Displacement 0.030421 0.001200 NO Predicted change in Energy=-1.990298D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:22:49 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.99D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.286589 -0.156832 -0.941218 2 13 0 2.763587 0.079170 0.807705 3 6 0 -1.231080 2.548950 -0.065747 4 6 0 -2.405496 3.285423 -0.055557 5 1 0 -3.336986 2.760600 0.113282 6 6 0 -2.432586 4.672222 -0.283079 7 1 0 -3.378453 5.203021 -0.259790 8 6 0 -1.259205 5.327176 -0.551975 9 1 0 -1.246846 6.396772 -0.737419 10 6 0 -0.030527 4.620875 -0.605972 11 6 0 1.152865 5.344851 -0.898637 12 1 0 1.070668 6.412861 -1.076135 13 6 0 2.368337 4.713558 -0.956564 14 1 0 3.275795 5.264508 -1.180434 15 6 0 2.433546 3.329042 -0.718331 16 1 0 3.391666 2.823119 -0.755162 17 6 0 1.308633 2.577164 -0.421009 18 6 0 0.016227 3.195763 -0.361493 19 6 0 -2.039240 0.667219 1.257320 20 6 0 -1.939225 1.252886 2.679080 21 6 0 -1.747069 0.126672 3.724015 22 1 0 -0.867215 -0.477723 3.509958 23 1 0 -2.616220 -0.522720 3.799046 24 1 0 -1.595019 0.599928 4.698022 25 6 0 -3.243091 1.997300 3.042855 26 1 0 -3.126485 2.425307 4.043319 27 1 0 -4.095808 1.316897 3.071471 28 1 0 -3.456365 2.814738 2.352276 29 6 0 -0.744053 2.218470 2.807232 30 1 0 -0.918088 3.169026 2.304882 31 1 0 0.170613 1.775748 2.409929 32 1 0 -0.581625 2.426249 3.867998 33 6 0 -3.495186 -1.348437 1.652557 34 6 0 -4.885513 -1.173283 1.792795 35 6 0 -5.599236 -2.114678 2.541557 36 1 0 -6.669457 -1.981523 2.669014 37 6 0 -4.960622 -3.217002 3.103485 38 1 0 -5.527780 -3.936299 3.686103 39 6 0 -3.596434 -3.404952 2.899186 40 1 0 -3.099227 -4.276573 3.315160 41 6 0 -2.842678 -2.488650 2.159191 42 6 0 -5.611412 -0.046196 1.101657 43 1 0 -5.137218 0.924777 1.260380 44 1 0 -6.643903 0.018539 1.452361 45 1 0 -5.634698 -0.203543 0.018340 46 6 0 -1.379581 -2.756095 1.908720 47 1 0 -0.913365 -3.228015 2.777696 48 1 0 -0.816552 -1.852474 1.681503 49 1 0 -1.257243 -3.432219 1.056295 50 6 0 1.645126 0.325883 -1.219860 51 53 0 -3.906916 0.959323 -2.514774 52 53 0 -1.263063 -2.191458 -1.988870 53 53 0 2.074095 -0.809907 3.043663 54 53 0 5.174707 0.819364 0.743313 55 7 0 -1.367087 1.145208 0.167688 56 7 0 -2.769566 -0.394040 0.882066 57 7 0 1.544846 1.187854 -0.184542 58 7 0 2.323941 -0.764977 -0.856049 59 6 0 1.078522 0.615797 -2.570266 60 1 0 1.707403 1.352637 -3.077002 61 1 0 0.086974 1.060322 -2.463125 62 1 0 1.016811 -0.289929 -3.169490 63 6 0 2.706978 -1.847336 -1.689092 64 6 0 2.354743 -3.153672 -1.282034 65 6 0 1.677185 -3.393140 0.039858 66 6 0 2.685969 -4.222380 -2.112897 67 1 0 2.396946 -5.226202 -1.816310 68 6 0 3.381894 -4.018610 -3.304852 69 1 0 3.628161 -4.861043 -3.943708 70 6 0 3.790834 -2.737747 -3.650427 71 1 0 4.379628 -2.579083 -4.549624 72 6 0 3.481246 -1.631989 -2.845391 73 6 0 4.049566 -0.282927 -3.217793 74 1 0 3.460832 0.215891 -3.995604 75 1 0 5.062254 -0.405977 -3.610608 76 1 0 4.115625 0.387263 -2.358852 77 1 0 1.228243 -4.388453 0.072953 78 1 0 0.891880 -2.660900 0.231931 79 1 0 2.394911 -3.325303 0.865123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0543559 0.0336965 0.0330572 Leave Link 202 at Sun Oct 29 10:22:49 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5605.6277980090 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2645441020 Hartrees. Nuclear repulsion after empirical dispersion term = 5605.3632539071 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:22:49 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29977 LenP2D= 87611. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 782 773 782 782 782 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:22:53 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:22:53 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999882 0.014745 -0.003207 0.002732 Ang= 1.76 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97817148593 Leave Link 401 at Sun Oct 29 10:23:02 2023, MaxMem= 1073741824 cpu: 71.1 elap: 8.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28205703281 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28205703281 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 GapD= 0.547 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.86D-04 MaxDP=1.05D-02 OVMax= 9.31D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.86D-04 CP: 1.00D+00 E= -2029.28574860875 Delta-E= -0.003691575937 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28574860875 IErMin= 2 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 1.92D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.757D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.26D-03 DE=-3.69D-03 OVMax= 2.08D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 1.03D+00 E= -2029.28578472013 Delta-E= -0.000036111382 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28578472013 IErMin= 3 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.494D-01 0.644D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.494D-01 0.643D+00 0.407D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.10D-03 DE=-3.61D-05 OVMax= 1.46D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.13D-06 CP: 1.00D+00 1.04D+00 7.04D-01 E= -2029.28580143988 Delta-E= -0.000016719750 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28580143988 IErMin= 4 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.167D+00 0.288D+00 0.559D+00 Coeff: -0.144D-01 0.167D+00 0.288D+00 0.559D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=2.51D-04 DE=-1.67D-05 OVMax= 7.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28595613880 Delta-E= -0.000154698912 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28595613880 IErMin= 1 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=2.51D-04 DE=-1.55D-04 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -2029.28598783638 Delta-E= -0.000031697583 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28598783638 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+00 0.899D+00 Coeff: 0.101D+00 0.899D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=7.05D-04 DE=-3.17D-05 OVMax= 1.97D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.95D-06 CP: 1.00D+00 1.01D+00 E= -2029.28597594978 Delta-E= 0.000011886598 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28598783638 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 3.06D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: -0.188D-02 0.688D+00 0.314D+00 Coeff-En: 0.000D+00 0.759D+00 0.241D+00 Coeff: -0.877D-03 0.726D+00 0.275D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=4.07D-04 DE= 1.19D-05 OVMax= 1.18D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.04D-07 CP: 1.00D+00 1.01D+00 4.09D-01 E= -2029.28599073059 Delta-E= -0.000014780807 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28599073059 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.427D+00 0.142D+00 0.434D+00 Coeff: -0.373D-02 0.427D+00 0.142D+00 0.434D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=7.96D-05 DE=-1.48D-05 OVMax= 1.88D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.01D+00 3.20D-01 5.56D-01 E= -2029.28599107254 Delta-E= -0.000000341957 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28599107254 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.235D+00 0.767D-01 0.256D+00 0.434D+00 Coeff: -0.217D-02 0.235D+00 0.767D-01 0.256D+00 0.434D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=9.50D-08 MaxDP=7.04D-06 DE=-3.42D-07 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 1.01D+00 3.21D-01 5.60D-01 8.16D-01 E= -2029.28599107600 Delta-E= -0.000000003459 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28599107600 IErMin= 6 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-03 0.528D-01 0.171D-01 0.593D-01 0.180D+00 0.691D+00 Coeff: -0.505D-03 0.528D-01 0.171D-01 0.593D-01 0.180D+00 0.691D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.85D-06 DE=-3.46D-09 OVMax= 3.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.01D+00 3.21D-01 5.56D-01 8.47D-01 CP: 9.19D-01 E= -2029.28599107597 Delta-E= 0.000000000032 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2029.28599107600 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.932D-03 0.294D-03 0.196D-02 0.518D-01 0.433D+00 Coeff-Com: 0.512D+00 Coeff: -0.209D-04 0.932D-03 0.294D-03 0.196D-02 0.518D-01 0.433D+00 Coeff: 0.512D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=7.76D-07 DE= 3.18D-11 OVMax= 1.73D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.98D-09 CP: 1.00D+00 1.01D+00 3.21D-01 5.58D-01 8.51D-01 CP: 9.35D-01 5.98D-01 E= -2029.28599107605 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28599107605 IErMin= 8 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.365D-02-0.120D-02-0.349D-02 0.168D-01 0.206D+00 Coeff-Com: 0.310D+00 0.476D+00 Coeff: 0.278D-04-0.365D-02-0.120D-02-0.349D-02 0.168D-01 0.206D+00 Coeff: 0.310D+00 0.476D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=2.13D-07 DE=-7.91D-11 OVMax= 5.59D-07 SCF Done: E(RB3LYP) = -2029.28599108 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0225 KE= 1.984624488543D+03 PE=-1.592632752704D+04 EE= 6.307053793514D+03 Leave Link 502 at Sun Oct 29 10:26:56 2023, MaxMem= 1073741824 cpu: 1871.6 elap: 234.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29977 LenP2D= 87611. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:26:58 2023, MaxMem= 1073741824 cpu: 16.2 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:26:58 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:28:36 2023, MaxMem= 1073741824 cpu: 776.1 elap: 97.2 (Enter /opt/g16/l716.exe) Dipole =-9.88857315D-01 1.08020163D+00 2.25718809D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000171771 0.000264102 0.000510111 2 13 -0.001550016 0.001222737 0.000097485 3 6 0.000095364 -0.000545316 -0.000581598 4 6 -0.000259083 0.000190032 0.000191282 5 1 0.000275300 -0.000122084 0.000010018 6 6 -0.000041933 -0.000009999 0.000069209 7 1 0.000062106 0.000008503 -0.000037808 8 6 0.000118916 0.000161398 -0.000049569 9 1 -0.000003970 0.000021989 0.000037366 10 6 -0.000120814 -0.000496741 -0.000069402 11 6 -0.000042467 0.000150409 0.000065302 12 1 -0.000003131 0.000020234 -0.000024661 13 6 -0.000069768 -0.000056940 -0.000035416 14 1 -0.000043341 0.000024880 0.000031096 15 6 -0.000057368 0.000346909 -0.000048813 16 1 0.000138986 0.000162764 -0.000114506 17 6 -0.000334440 -0.001058738 -0.001165457 18 6 0.000204045 0.000203603 -0.000040366 19 6 -0.000665684 0.000110476 -0.000500217 20 6 -0.000004158 -0.000566318 -0.000295971 21 6 0.000057378 0.000652849 0.000251714 22 1 -0.000364003 -0.000262065 -0.000080083 23 1 0.000120542 0.000013535 -0.000081605 24 1 -0.000146084 -0.000007594 -0.000058919 25 6 0.000345901 0.000117637 0.000309548 26 1 -0.000096559 -0.000059096 -0.000020847 27 1 0.000043683 -0.000011460 0.000262488 28 1 0.000046679 0.000088005 0.000042120 29 6 -0.000028271 0.000146810 0.000054133 30 1 0.000026373 -0.000045887 -0.000080255 31 1 0.000011326 -0.000071953 -0.000105312 32 1 -0.000089995 0.000023187 -0.000066993 33 6 -0.000889018 -0.000588631 -0.000535622 34 6 0.000216908 -0.000250534 0.000095824 35 6 -0.000087840 0.000438865 0.000388188 36 1 0.000084557 -0.000036527 -0.000045129 37 6 -0.000338908 -0.000241047 -0.000163782 38 1 0.000045018 -0.000018649 -0.000022735 39 6 0.000339939 -0.000297781 0.000072213 40 1 -0.000005525 -0.000075577 0.000021099 41 6 -0.000371994 0.000558978 0.000375341 42 6 -0.000192992 0.000389403 -0.000452493 43 1 -0.000030363 -0.000074161 -0.000061574 44 1 0.000158373 0.000024444 0.000025751 45 1 0.000070059 -0.000196291 0.000174520 46 6 0.001052140 -0.000397735 -0.000239352 47 1 0.000019852 0.000085047 -0.000063180 48 1 0.000100300 0.000255697 -0.000010861 49 1 0.000441923 0.000055641 -0.000168382 50 6 0.002345466 0.000278971 -0.000656044 51 53 0.000006731 -0.000000511 -0.000350738 52 53 -0.000259066 -0.000701543 -0.000115235 53 53 0.000205840 -0.000534928 0.000141460 54 53 0.000296813 0.000082259 -0.000194956 55 7 0.000755532 0.000323163 0.000910149 56 7 0.000019811 0.000317643 0.000331113 57 7 -0.000655479 0.000975849 0.002413965 58 7 -0.000181912 -0.001729078 -0.001800204 59 6 -0.000383795 0.000114625 -0.000069076 60 1 -0.000063037 0.000289437 -0.000130386 61 1 -0.000237543 0.000123467 0.000142567 62 1 -0.000399884 0.000056142 0.000242466 63 6 0.001050355 -0.000861563 0.000397028 64 6 0.000079184 0.001787714 -0.000226355 65 6 0.000866306 0.000570269 0.000272895 66 6 -0.000537637 -0.000373994 0.000438068 67 1 0.000032244 -0.000118891 0.000047181 68 6 0.000452900 -0.000638624 -0.000492672 69 1 0.000062840 -0.000047356 0.000015750 70 6 -0.000035527 0.000859776 -0.000320267 71 1 -0.000036177 0.000006928 -0.000013283 72 6 -0.001175758 -0.000199411 0.000726557 73 6 0.000452380 0.000035320 -0.000079845 74 1 -0.000037548 -0.000015122 0.000238732 75 1 -0.000004472 0.000036582 0.000323256 76 1 0.000060599 -0.000062495 -0.000084739 77 1 -0.000046378 -0.000211480 0.000101989 78 1 -0.001002108 -0.000527507 0.000175274 79 1 -0.000040393 -0.000082654 -0.000248548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413965 RMS 0.000464631 Leave Link 716 at Sun Oct 29 10:28:36 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288262 RMS 0.000486833 Search for a local minimum. Step number 65 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48683D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 DE= -1.72D-04 DEPred=-1.99D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2288D-01 Trust test= 8.62D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 ITU= 0 -1 1 -1 0 Eigenvalues --- 0.00092 0.00132 0.00202 0.00270 0.00324 Eigenvalues --- 0.00361 0.00407 0.00650 0.00733 0.00849 Eigenvalues --- 0.01132 0.01368 0.01508 0.01520 0.01556 Eigenvalues --- 0.01572 0.01581 0.01645 0.01655 0.01759 Eigenvalues --- 0.01809 0.01830 0.01905 0.01914 0.01950 Eigenvalues --- 0.01969 0.01987 0.02020 0.02033 0.02051 Eigenvalues --- 0.02086 0.02103 0.02105 0.02107 0.02126 Eigenvalues --- 0.02129 0.02141 0.02151 0.02153 0.02156 Eigenvalues --- 0.02180 0.02235 0.02254 0.02308 0.02392 Eigenvalues --- 0.02529 0.02798 0.03143 0.03416 0.04161 Eigenvalues --- 0.04438 0.04695 0.05204 0.05264 0.05270 Eigenvalues --- 0.05357 0.05722 0.05757 0.05809 0.05906 Eigenvalues --- 0.06087 0.06255 0.06539 0.06968 0.07090 Eigenvalues --- 0.07150 0.07213 0.07315 0.07363 0.07408 Eigenvalues --- 0.07476 0.07528 0.07775 0.08294 0.08630 Eigenvalues --- 0.08852 0.08958 0.09007 0.09390 0.11299 Eigenvalues --- 0.11852 0.12783 0.13481 0.14012 0.14712 Eigenvalues --- 0.15372 0.15705 0.15767 0.15782 0.15900 Eigenvalues --- 0.15951 0.15981 0.15986 0.15990 0.15994 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16008 0.16013 0.16015 0.16022 0.16029 Eigenvalues --- 0.16045 0.16052 0.16060 0.16080 0.16102 Eigenvalues --- 0.16138 0.16162 0.16185 0.16218 0.16360 Eigenvalues --- 0.16598 0.16726 0.16917 0.18804 0.19195 Eigenvalues --- 0.19942 0.20452 0.20885 0.22060 0.22107 Eigenvalues --- 0.22163 0.22242 0.23293 0.23445 0.23526 Eigenvalues --- 0.23812 0.24026 0.24299 0.24597 0.24924 Eigenvalues --- 0.24978 0.25105 0.25134 0.25316 0.25690 Eigenvalues --- 0.26030 0.26342 0.27474 0.28330 0.29014 Eigenvalues --- 0.29228 0.29631 0.31664 0.31816 0.32184 Eigenvalues --- 0.32577 0.32883 0.32946 0.32998 0.33133 Eigenvalues --- 0.33213 0.33359 0.33463 0.33475 0.33589 Eigenvalues --- 0.33690 0.33775 0.33827 0.33861 0.33948 Eigenvalues --- 0.33969 0.33995 0.34013 0.34016 0.34042 Eigenvalues --- 0.34061 0.34069 0.34158 0.34231 0.34585 Eigenvalues --- 0.34682 0.34802 0.34817 0.34819 0.34823 Eigenvalues --- 0.34874 0.34927 0.34953 0.34976 0.35012 Eigenvalues --- 0.35050 0.35076 0.35208 0.35407 0.35461 Eigenvalues --- 0.36338 0.36749 0.37419 0.38216 0.39165 Eigenvalues --- 0.39699 0.40336 0.40447 0.40703 0.41179 Eigenvalues --- 0.41390 0.41607 0.41917 0.42090 0.42526 Eigenvalues --- 0.42762 0.42887 0.43897 0.44316 0.45181 Eigenvalues --- 0.45281 0.45405 0.45627 0.45943 0.46323 Eigenvalues --- 0.46494 0.46596 0.48635 0.49864 0.50040 Eigenvalues --- 0.51661 0.59939 0.60806 0.76537 0.87619 Eigenvalues --- 3.66326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 RFO step: Lambda=-4.66804931D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.72D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1068185783D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 5.07D-04 Info= 0 Equed=N FErr= 1.43D-13 BErr= 4.83D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.83119 0.60841 -0.37167 -0.06793 Iteration 1 RMS(Cart)= 0.05669182 RMS(Int)= 0.00059141 Iteration 2 RMS(Cart)= 0.00229206 RMS(Int)= 0.00002233 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 ITry= 1 IFail=0 DXMaxC= 3.53D-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 4.76096 -0.00025 0.00082 -0.00267 -0.00186 4.75910 R2 4.73748 0.00062 -0.00193 0.00672 0.00479 4.74227 R3 3.66941 0.00014 0.00367 -0.00161 0.00203 3.67144 R4 3.59242 0.00053 -0.00317 0.00253 -0.00064 3.59177 R5 4.73012 0.00026 -0.00168 0.00540 0.00373 4.73384 R6 4.76778 -0.00019 0.00127 -0.00570 -0.00444 4.76334 R7 3.63450 0.00037 -0.00105 0.00626 0.00521 3.63971 R8 3.62214 0.00006 0.00128 -0.00191 -0.00064 3.62150 R9 2.61967 0.00028 0.00014 0.00047 0.00062 2.62030 R10 2.71333 0.00146 -0.00050 0.00090 0.00039 2.71372 R11 2.70137 0.00009 0.00168 -0.00078 0.00090 2.70227 R12 2.04547 0.00030 -0.00010 0.00080 0.00070 2.04617 R13 2.65620 -0.00040 0.00007 -0.00026 -0.00019 2.65601 R14 2.05012 0.00005 -0.00007 0.00024 0.00016 2.05028 R15 2.58975 -0.00062 0.00023 -0.00012 0.00011 2.58986 R16 2.05153 0.00002 0.00001 0.00013 0.00014 2.05167 R17 2.68010 -0.00003 -0.00028 0.00018 -0.00011 2.67999 R18 2.67929 0.00001 0.00000 0.00080 0.00080 2.68009 R19 2.73384 0.00070 -0.00001 -0.00035 -0.00037 2.73347 R20 2.05182 0.00002 0.00002 0.00011 0.00013 2.05195 R21 2.59055 -0.00056 0.00007 -0.00061 -0.00054 2.59001 R22 2.05028 0.00005 -0.00004 0.00020 0.00016 2.05044 R23 2.65766 -0.00048 0.00045 0.00003 0.00049 2.65816 R24 2.04868 -0.00018 0.00006 -0.00030 -0.00024 2.04844 R25 2.61790 0.00042 -0.00067 0.00038 -0.00029 2.61761 R26 2.70997 0.00110 -0.00038 0.00183 0.00145 2.71142 R27 2.70032 -0.00106 0.00098 -0.00403 -0.00305 2.69727 R28 2.91190 -0.00013 -0.00045 -0.00034 -0.00079 2.91111 R29 2.58248 -0.00026 -0.00057 -0.00235 -0.00290 2.57957 R30 2.53566 0.00012 0.00047 0.00194 0.00244 2.53809 R31 2.92583 -0.00035 0.00075 -0.00083 -0.00008 2.92575 R32 2.91934 0.00033 -0.00045 0.00067 0.00022 2.91956 R33 2.91362 0.00017 -0.00044 0.00236 0.00192 2.91554 R34 2.05733 0.00044 -0.00004 0.00154 0.00150 2.05883 R35 2.05517 0.00006 -0.00045 0.00090 0.00045 2.05562 R36 2.06645 0.00003 -0.00002 -0.00008 -0.00010 2.06635 R37 2.06812 -0.00001 -0.00000 0.00008 0.00008 2.06820 R38 2.06222 0.00011 0.00017 0.00006 0.00024 2.06246 R39 2.06196 0.00010 0.00031 0.00007 0.00038 2.06234 R40 2.05815 -0.00007 -0.00000 -0.00009 -0.00009 2.05806 R41 2.06185 -0.00000 -0.00003 -0.00000 -0.00003 2.06183 R42 2.06558 0.00005 -0.00005 -0.00004 -0.00008 2.06550 R43 2.66133 0.00028 -0.00079 0.00347 0.00269 2.66402 R44 2.66078 -0.00044 0.00021 -0.00184 -0.00163 2.65915 R45 2.69315 0.00082 -0.00081 0.00204 0.00124 2.69438 R46 2.64310 -0.00028 0.00009 -0.00124 -0.00115 2.64195 R47 2.85025 -0.00004 -0.00011 -0.00026 -0.00037 2.84988 R48 2.05220 0.00007 -0.00008 0.00037 0.00029 2.05249 R49 2.63121 0.00009 0.00002 0.00042 0.00044 2.63165 R50 2.05146 0.00005 -0.00005 0.00023 0.00019 2.05165 R51 2.63078 -0.00037 0.00029 -0.00134 -0.00105 2.62973 R52 2.05274 0.00006 -0.00000 0.00020 0.00019 2.05294 R53 2.64248 0.00040 -0.00025 0.00124 0.00098 2.64346 R54 2.85024 -0.00154 0.00119 -0.00437 -0.00317 2.84707 R55 2.06391 -0.00003 -0.00017 -0.00063 -0.00080 2.06311 R56 2.06424 0.00016 -0.00020 0.00087 0.00067 2.06491 R57 2.06912 0.00015 0.00064 -0.00008 0.00057 2.06969 R58 2.06593 0.00000 0.00011 -0.00013 -0.00002 2.06592 R59 2.05725 0.00017 -0.00031 0.00077 0.00047 2.05772 R60 2.06900 -0.00032 0.00009 -0.00052 -0.00042 2.06858 R61 2.55283 -0.00093 0.00025 -0.00250 -0.00223 2.55060 R62 2.52342 0.00100 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-0.01956 3.13874 D67 -3.13985 -0.00004 0.00215 -0.00185 0.00030 -3.13954 D68 0.00514 -0.00067 0.00017 -0.01120 -0.01104 -0.00590 D69 -3.14021 0.00053 0.00671 0.01578 0.02250 -3.11772 D70 -0.01526 0.00052 0.00152 0.01421 0.01573 0.00047 D71 -0.00233 0.00121 0.00889 0.02598 0.03487 0.03255 D72 3.12263 0.00120 0.00370 0.02442 0.02811 -3.13245 D73 0.80678 0.00046 -0.02945 -0.01429 -0.04374 0.76304 D74 -1.44802 0.00075 -0.04344 -0.00995 -0.05340 -1.50142 D75 -2.33127 -0.00020 -0.03153 -0.02403 -0.05555 -2.38683 D76 1.69711 0.00010 -0.04552 -0.01969 -0.06521 1.63190 D77 -2.33133 -0.00007 -0.00295 -0.01359 -0.01653 -2.34786 D78 1.88353 -0.00024 -0.00289 -0.01767 -0.02055 1.86298 D79 -0.24055 -0.00028 -0.00347 -0.01338 -0.01683 -0.25738 D80 0.79008 0.00040 0.00270 -0.00527 -0.00258 0.78750 D81 -1.27825 0.00023 0.00277 -0.00936 -0.00660 -1.28485 D82 2.88086 0.00019 0.00219 -0.00506 -0.00288 2.87797 D83 -3.07929 -0.00009 0.00640 -0.00144 0.00494 -3.07436 D84 -0.72274 0.00086 0.00767 0.00875 0.01640 -0.70634 D85 0.07945 -0.00048 0.00162 -0.00852 -0.00691 0.07253 D86 2.43600 0.00047 0.00290 0.00167 0.00455 2.44055 D87 3.07791 0.00010 -0.00672 0.00162 -0.00508 3.07283 D88 -0.15004 0.00043 -0.01563 0.02406 0.00833 -0.14171 D89 -0.08119 0.00050 -0.00179 0.00880 0.00701 -0.07418 D90 2.97405 0.00084 -0.01070 0.03124 0.02042 2.99447 D91 0.99665 0.00015 0.00288 -0.00588 -0.00300 0.99365 D92 -1.15337 0.00007 0.00271 -0.00621 -0.00351 -1.15687 D93 3.05673 0.00008 0.00315 -0.00687 -0.00372 3.05301 D94 3.09630 -0.00016 0.00158 -0.00376 -0.00218 3.09413 D95 0.94629 -0.00024 0.00140 -0.00408 -0.00268 0.94361 D96 -1.12680 -0.00023 0.00185 -0.00475 -0.00289 -1.12969 D97 -1.13300 0.00001 0.00100 -0.00374 -0.00274 -1.13574 D98 3.00018 -0.00007 0.00082 -0.00406 -0.00324 2.99693 D99 0.92709 -0.00006 0.00127 -0.00473 -0.00346 0.92363 D100 -3.11182 -0.00000 0.00351 -0.01152 -0.00801 -3.11983 D101 1.10833 -0.00006 0.00285 -0.01180 -0.00895 1.09938 D102 -1.03706 0.00000 0.00348 -0.01207 -0.00859 -1.04565 D103 1.06584 -0.00016 0.00356 -0.01382 -0.01025 1.05559 D104 -0.99720 -0.00022 0.00290 -0.01409 -0.01119 -1.00839 D105 3.14060 -0.00015 0.00353 -0.01436 -0.01083 3.12977 D106 -0.96752 0.00005 0.00540 -0.01613 -0.01073 -0.97825 D107 -3.03056 -0.00001 0.00473 -0.01640 -0.01166 -3.04222 D108 1.10724 0.00005 0.00537 -0.01667 -0.01130 1.09593 D109 1.28229 -0.00016 0.00326 0.00256 0.00582 1.28811 D110 -0.85422 -0.00022 0.00287 0.00210 0.00497 -0.84925 D111 -2.92173 -0.00015 0.00283 0.00198 0.00481 -2.91693 D112 -2.87840 -0.00001 0.00399 0.00223 0.00623 -2.87217 D113 1.26828 -0.00007 0.00361 0.00177 0.00537 1.27366 D114 -0.79924 -0.00000 0.00357 0.00165 0.00522 -0.79402 D115 -0.84962 0.00021 0.00363 0.00566 0.00930 -0.84032 D116 -2.98613 0.00015 0.00325 0.00520 0.00845 -2.97768 D117 1.22954 0.00022 0.00321 0.00508 0.00829 1.23783 D118 0.08396 -0.00021 -0.00099 -0.00251 -0.00350 0.08046 D119 -3.00315 -0.00029 0.00091 -0.00495 -0.00405 -3.00720 D120 3.13434 0.00001 -0.00219 0.00133 -0.00087 3.13348 D121 0.04723 -0.00007 -0.00029 -0.00111 -0.00141 0.04582 D122 -0.08249 0.00021 0.00089 0.00388 0.00477 -0.07772 D123 3.04059 0.00027 0.00130 0.00549 0.00679 3.04738 D124 -3.13124 0.00021 0.00212 0.00041 0.00253 -3.12871 D125 -0.00816 0.00027 0.00253 0.00202 0.00455 -0.00361 D126 -1.54530 0.00028 0.00157 0.00505 0.00663 -1.53867 D127 1.72305 -0.00016 0.01448 -0.02709 -0.01262 1.71043 D128 1.50644 0.00034 0.00044 0.00838 0.00883 1.51526 D129 -1.50840 -0.00010 0.01335 -0.02377 -0.01042 -1.51882 D130 3.12559 0.00000 -0.00014 -0.00100 -0.00114 3.12445 D131 -0.03063 0.00007 0.00032 0.00004 0.00036 -0.03027 D132 -0.06974 0.00008 -0.00210 0.00156 -0.00055 -0.07029 D133 3.05723 0.00014 -0.00165 0.00260 0.00094 3.05817 D134 -0.86978 0.00009 0.04464 -0.00857 0.03607 -0.83371 D135 -2.98676 0.00006 0.04245 -0.00792 0.03453 -2.95223 D136 1.20969 0.00016 0.04209 -0.00474 0.03735 1.24703 D137 2.32733 -0.00001 0.04662 -0.01121 0.03542 2.36274 D138 0.21035 -0.00004 0.04444 -0.01056 0.03387 0.24422 D139 -1.87639 0.00006 0.04407 -0.00738 0.03669 -1.83970 D140 3.13642 -0.00003 -0.00059 0.00072 0.00013 3.13655 D141 -0.02206 0.00004 0.00050 0.00085 0.00134 -0.02072 D142 -0.01998 0.00004 -0.00013 0.00179 0.00165 -0.01833 D143 3.10473 0.00011 0.00095 0.00192 0.00286 3.10759 D144 -3.11516 -0.00006 -0.00142 0.00081 -0.00060 -3.11576 D145 0.02353 -0.00004 -0.00062 0.00059 -0.00003 0.02350 D146 0.00955 0.00001 -0.00033 0.00094 0.00061 0.01016 D147 -3.13495 0.00003 0.00046 0.00072 0.00118 -3.13377 D148 0.02779 -0.00006 -0.00009 -0.00275 -0.00285 0.02494 D149 -3.09579 -0.00013 -0.00049 -0.00436 -0.00485 -3.10064 D150 -3.11667 -0.00004 0.00069 -0.00297 -0.00228 -3.11895 D151 0.04294 -0.00011 0.00029 -0.00458 -0.00429 0.03865 D152 2.52023 -0.00010 -0.01262 -0.02044 -0.03307 2.48716 D153 0.40824 -0.00011 -0.01225 -0.02177 -0.03402 0.37422 D154 -1.68011 -0.00008 -0.01277 -0.02065 -0.03342 -1.71353 D155 -0.64014 -0.00002 -0.01222 -0.01876 -0.03098 -0.67113 D156 -2.75214 -0.00004 -0.01185 -0.02009 -0.03193 -2.78407 D157 1.44270 -0.00001 -0.01236 -0.01897 -0.03134 1.41136 D158 0.14422 0.00020 -0.00345 0.00054 -0.00289 0.14133 D159 2.74803 -0.00010 0.01206 -0.01412 -0.00210 2.74593 D160 -2.97892 0.00071 -0.00375 0.01150 0.00778 -2.97113 D161 -0.37510 0.00041 0.01177 -0.00317 0.00857 -0.36653 D162 -0.14469 -0.00022 0.00355 -0.00087 0.00267 -0.14202 D163 -3.06384 -0.00024 0.01180 -0.00499 0.00692 -3.05692 D164 2.97754 -0.00074 0.00383 -0.01238 -0.00858 2.96895 D165 0.05839 -0.00077 0.01208 -0.01650 -0.00433 0.05405 D166 1.30065 -0.00044 -0.01746 -0.03835 -0.05582 1.24483 D167 -0.74276 -0.00022 -0.01651 -0.03648 -0.05300 -0.79576 D168 -2.86576 -0.00065 -0.01630 -0.04069 -0.05700 -2.92277 D169 -1.81937 0.00014 -0.01778 -0.02552 -0.04329 -1.86266 D170 2.42041 0.00036 -0.01683 -0.02365 -0.04047 2.37994 D171 0.29741 -0.00006 -0.01662 -0.02786 -0.04447 0.25293 D172 1.28749 -0.00019 0.00375 -0.00468 -0.00095 1.28654 D173 -1.79107 -0.00016 0.00069 0.00648 0.00716 -1.78391 D174 -2.21731 -0.00062 -0.00847 0.00159 -0.00687 -2.22418 D175 0.98731 -0.00060 -0.01152 0.01275 0.00125 0.98856 D176 -0.07110 0.00020 -0.00010 0.00519 0.00508 -0.06602 D177 3.10505 0.00023 -0.00211 0.00489 0.00277 3.10782 D178 3.00741 0.00019 0.00294 -0.00586 -0.00292 3.00449 D179 -0.09962 0.00022 0.00093 -0.00616 -0.00523 -0.10486 D180 -3.10637 -0.00025 0.00306 -0.00666 -0.00361 -3.10997 D181 0.09134 -0.00045 0.00469 -0.00653 -0.00185 0.08949 D182 0.10018 -0.00023 -0.00003 0.00482 0.00479 0.10497 D183 -2.98530 -0.00043 0.00160 0.00495 0.00655 -2.97876 D184 2.86089 -0.00003 0.00163 -0.03209 -0.03046 2.83043 D185 0.75368 -0.00001 0.00250 -0.03313 -0.03063 0.72305 D186 -1.33621 -0.00001 0.00251 -0.03489 -0.03238 -1.36859 D187 -0.31596 -0.00004 0.00361 -0.03166 -0.02805 -0.34401 D188 -2.42317 -0.00002 0.00448 -0.03270 -0.02822 -2.45139 D189 1.77012 -0.00002 0.00449 -0.03446 -0.02997 1.74016 D190 -3.11665 -0.00002 -0.00054 0.00308 0.00254 -3.11411 D191 0.02975 -0.00003 -0.00130 0.00319 0.00189 0.03164 D192 0.05941 -0.00001 -0.00240 0.00256 0.00015 0.05957 D193 -3.07737 -0.00003 -0.00317 0.00268 -0.00050 -3.07787 D194 -3.13625 0.00004 0.00093 -0.00015 0.00078 -3.13548 D195 0.03727 -0.00010 0.00066 0.00123 0.00189 0.03916 D196 0.01020 0.00002 0.00015 -0.00003 0.00012 0.01032 D197 -3.09946 -0.00011 -0.00011 0.00135 0.00124 -3.09823 D198 3.08367 0.00015 0.00047 -0.00384 -0.00337 3.08030 D199 -0.03639 0.00009 0.00029 -0.00260 -0.00230 -0.03870 D200 -0.02599 0.00002 0.00020 -0.00245 -0.00224 -0.02823 D201 3.13713 -0.00004 0.00003 -0.00120 -0.00117 3.13596 D202 -0.03149 0.00008 -0.00060 -0.00038 -0.00098 -0.03247 D203 3.05653 0.00026 -0.00215 -0.00042 -0.00257 3.05396 D204 3.13135 0.00002 -0.00077 0.00084 0.00007 3.13142 D205 -0.06382 0.00020 -0.00232 0.00081 -0.00152 -0.06534 D206 -1.76548 0.00005 -0.00699 -0.00760 -0.01459 -1.78007 D207 2.44169 0.00029 -0.00852 -0.00271 -0.01123 2.43046 D208 0.36477 0.00010 -0.00700 -0.00446 -0.01146 0.35331 D209 1.43249 -0.00014 -0.00533 -0.00753 -0.01286 1.41962 D210 -0.64353 0.00010 -0.00686 -0.00265 -0.00951 -0.65304 D211 -2.72045 -0.00009 -0.00534 -0.00439 -0.00973 -2.73018 Item Value Threshold Converged? Maximum Force 0.003288 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.353357 0.001800 NO RMS Displacement 0.057228 0.001200 NO Predicted change in Energy=-2.442039D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:28:36 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.61D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.293176 -0.206514 -0.937709 2 13 0 2.779664 0.092224 0.801654 3 6 0 -1.225421 2.541727 -0.188008 4 6 0 -2.403937 3.269814 -0.248423 5 1 0 -3.338037 2.745389 -0.090744 6 6 0 -2.430662 4.647379 -0.525967 7 1 0 -3.379884 5.171864 -0.558141 8 6 0 -1.250878 5.302665 -0.764628 9 1 0 -1.237570 6.366295 -0.982001 10 6 0 -0.016475 4.604800 -0.742266 11 6 0 1.174845 5.331928 -0.994153 12 1 0 1.093702 6.394794 -1.201010 13 6 0 2.396426 4.710807 -0.973539 14 1 0 3.309921 5.264688 -1.163461 15 6 0 2.459673 3.331173 -0.706639 16 1 0 3.421426 2.831267 -0.693997 17 6 0 1.326685 2.575953 -0.452273 18 6 0 0.028495 3.186998 -0.459166 19 6 0 -2.028344 0.722775 1.216961 20 6 0 -1.921215 1.380641 2.605794 21 6 0 -1.739353 0.309481 3.708783 22 1 0 -0.867006 -0.317045 3.525860 23 1 0 -2.616544 -0.324037 3.820477 24 1 0 -1.577914 0.831496 4.655935 25 6 0 -3.215989 2.160270 2.926194 26 1 0 -3.097621 2.631947 3.906661 27 1 0 -4.080145 1.495816 2.980071 28 1 0 -3.411956 2.948161 2.196911 29 6 0 -0.715168 2.339751 2.682590 30 1 0 -0.881992 3.266881 2.136060 31 1 0 0.193965 1.869962 2.304155 32 1 0 -0.546084 2.597470 3.731243 33 6 0 -3.505840 -1.253065 1.719206 34 6 0 -4.893462 -1.043488 1.853148 35 6 0 -5.624785 -1.929387 2.649965 36 1 0 -6.691729 -1.767489 2.772842 37 6 0 -5.007395 -3.014100 3.267690 38 1 0 -5.587778 -3.690761 3.887368 39 6 0 -3.647914 -3.238741 3.073066 40 1 0 -3.167690 -4.097443 3.533730 41 6 0 -2.876543 -2.376409 2.286825 42 6 0 -5.599100 0.060898 1.106996 43 1 0 -5.086228 1.021488 1.185423 44 1 0 -6.618524 0.187925 1.479338 45 1 0 -5.660744 -0.171082 0.038390 46 6 0 -1.419709 -2.684903 2.058087 47 1 0 -0.957314 -3.088556 2.962753 48 1 0 -0.846301 -1.810681 1.753722 49 1 0 -1.311053 -3.432452 1.265867 50 6 0 1.640497 0.307148 -1.221196 51 53 0 -3.923291 0.830212 -2.553355 52 53 0 -1.265504 -2.290015 -1.886663 53 53 0 2.083316 -0.754026 3.054252 54 53 0 5.191622 0.819403 0.715908 55 7 0 -1.366584 1.148500 0.101525 56 7 0 -2.767746 -0.351865 0.897028 57 7 0 1.556546 1.189437 -0.203224 58 7 0 2.319445 -0.779258 -0.841929 59 6 0 1.069982 0.578989 -2.574359 60 1 0 1.674123 1.340523 -3.075093 61 1 0 0.062992 0.988238 -2.473294 62 1 0 1.045632 -0.325546 -3.178416 63 6 0 2.694740 -1.876792 -1.659449 64 6 0 2.348663 -3.173705 -1.222515 65 6 0 1.680883 -3.389127 0.108499 66 6 0 2.673847 -4.259883 -2.033918 67 1 0 2.386874 -5.257494 -1.714699 68 6 0 3.360155 -4.080948 -3.234699 69 1 0 3.600874 -4.936609 -3.857928 70 6 0 3.768221 -2.807209 -3.608984 71 1 0 4.352705 -2.667578 -4.514213 72 6 0 3.464284 -1.685456 -2.825129 73 6 0 4.035059 -0.346018 -3.227907 74 1 0 3.452886 0.133744 -4.022709 75 1 0 5.049404 -0.480592 -3.612949 76 1 0 4.098014 0.345902 -2.386094 77 1 0 1.208788 -4.373916 0.152146 78 1 0 0.916347 -2.638519 0.305750 79 1 0 2.411296 -3.335170 0.923960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544131 0.0335670 0.0329667 Leave Link 202 at Sun Oct 29 10:28:36 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5605.2529876098 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2644053094 Hartrees. Nuclear repulsion after empirical dispersion term = 5604.9885823004 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:28:36 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29993 LenP2D= 87600. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 777 783 783 784 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:28:39 2023, MaxMem= 1073741824 cpu: 23.7 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:28:40 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999850 0.017214 -0.000677 0.001545 Ang= 1.98 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97847246121 Leave Link 401 at Sun Oct 29 10:28:48 2023, MaxMem= 1073741824 cpu: 69.1 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.27402145425 DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.27402145425 IErMin= 1 ErrMin= 3.67D-03 ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 6.07D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 GapD= 0.547 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-04 MaxDP=1.08D-02 OVMax= 2.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.34D-04 CP: 1.00D+00 E= -2029.28575225992 Delta-E= -0.011730805670 Rises=F Damp=F DIIS: error= 5.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28575225992 IErMin= 2 ErrMin= 5.26D-04 ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-05 BMatP= 6.07D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 Coeff-Com: -0.765D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.761D-01 0.108D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.26D-03 DE=-1.17D-02 OVMax= 3.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 1.06D+00 E= -2029.28589008587 Delta-E= -0.000137825957 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28589008587 IErMin= 3 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 5.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.434D-01 0.572D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.434D-01 0.572D+00 0.472D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.30D-03 DE=-1.38D-04 OVMax= 2.06D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.06D+00 7.46D-01 E= -2029.28591499245 Delta-E= -0.000024906575 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28591499245 IErMin= 4 ErrMin= 6.89D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-06 BMatP= 3.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-02 0.839D-01 0.334D+00 0.590D+00 Coeff: -0.793D-02 0.839D-01 0.334D+00 0.590D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=5.65D-04 DE=-2.49D-05 OVMax= 1.00D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2029.28608127026 Delta-E= -0.000166277816 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28608127026 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=5.65D-04 DE=-1.66D-04 OVMax= 1.43D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -2029.28610698448 Delta-E= -0.000025714214 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28610698448 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.273D+00 0.727D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.273D+00 0.727D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=9.00D-04 DE=-2.57D-05 OVMax= 2.63D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.00D+00 E= -2029.28608877861 Delta-E= 0.000018205872 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28610698448 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: 0.229D-02 0.619D+00 0.379D+00 Coeff-En: 0.000D+00 0.666D+00 0.334D+00 Coeff: 0.973D-03 0.646D+00 0.353D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.84D-06 MaxDP=5.57D-04 DE= 1.82D-05 OVMax= 1.52D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.01D+00 4.40D-01 E= -2029.28611756937 Delta-E= -0.000028790764 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28611756937 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.389D+00 0.202D+00 0.413D+00 Coeff: -0.361D-02 0.389D+00 0.202D+00 0.413D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=8.08D-05 DE=-2.88D-05 OVMax= 1.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.01D+00 3.83D-01 4.77D-01 E= -2029.28611808305 Delta-E= -0.000000513678 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28611808305 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.227D+00 0.116D+00 0.254D+00 0.405D+00 Coeff: -0.229D-02 0.227D+00 0.116D+00 0.254D+00 0.405D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.01D-05 DE=-5.14D-07 OVMax= 2.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.01D+00 3.84D-01 4.91D-01 7.13D-01 E= -2029.28611809029 Delta-E= -0.000000007238 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28611809029 IErMin= 6 ErrMin= 4.51D-07 ErrMax= 4.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-03 0.942D-01 0.484D-01 0.107D+00 0.240D+00 0.511D+00 Coeff: -0.984D-03 0.942D-01 0.484D-01 0.107D+00 0.240D+00 0.511D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=3.21D-06 DE=-7.24D-09 OVMax= 5.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.01D+00 3.84D-01 4.85D-01 7.34D-01 CP: 8.60D-01 E= -2029.28611809068 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28611809068 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-11 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.205D-01 0.106D-01 0.234D-01 0.788D-01 0.307D+00 Coeff-Com: 0.560D+00 Coeff: -0.226D-03 0.205D-01 0.106D-01 0.234D-01 0.788D-01 0.307D+00 Coeff: 0.560D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.26D-06 DE=-3.89D-10 OVMax= 1.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.01D+00 3.84D-01 4.85D-01 7.43D-01 CP: 8.89D-01 7.36D-01 E= -2029.28611809066 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28611809068 IErMin= 8 ErrMin= 7.60D-08 ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 6.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.193D-02-0.939D-03-0.216D-02 0.117D-01 0.116D+00 Coeff-Com: 0.363D+00 0.515D+00 Coeff: 0.121D-04-0.193D-02-0.939D-03-0.216D-02 0.117D-01 0.116D+00 Coeff: 0.363D+00 0.515D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=4.29D-07 DE= 1.55D-11 OVMax= 8.23D-07 SCF Done: E(RB3LYP) = -2029.28611809 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0225 KE= 1.984611505765D+03 PE=-1.592559057849D+04 EE= 6.306704372339D+03 Leave Link 502 at Sun Oct 29 10:32:47 2023, MaxMem= 1073741824 cpu: 1903.5 elap: 238.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29993 LenP2D= 87600. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:32:49 2023, MaxMem= 1073741824 cpu: 16.8 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:32:49 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:34:30 2023, MaxMem= 1073741824 cpu: 807.9 elap: 101.2 (Enter /opt/g16/l716.exe) Dipole =-9.65277374D-01 1.17110315D+00 1.92011174D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000213584 -0.000097989 0.000394036 2 13 -0.000390525 0.001053240 0.000441807 3 6 0.000068069 0.000076358 0.000212109 4 6 -0.000210702 -0.000118162 -0.000296714 5 1 0.000093427 0.000102236 -0.000264205 6 6 -0.000053258 0.000248564 0.000018513 7 1 0.000015392 -0.000045598 0.000006789 8 6 0.000290805 0.000115734 0.000021557 9 1 -0.000030772 -0.000016000 -0.000044692 10 6 -0.000366157 -0.000281687 -0.000111884 11 6 0.000242710 0.000180541 0.000004677 12 1 0.000025317 -0.000026456 0.000027600 13 6 -0.000164197 -0.000237322 -0.000093907 14 1 -0.000013316 -0.000032739 0.000017672 15 6 0.000007810 0.000524053 -0.000013429 16 1 0.000216181 0.000235220 0.000013745 17 6 0.000422666 -0.000640736 0.000123542 18 6 -0.000214664 0.000297063 0.000231571 19 6 0.000797851 -0.000045593 0.000180630 20 6 -0.000513428 -0.000480322 -0.000498066 21 6 -0.000023037 0.000426683 0.000314820 22 1 -0.000195498 -0.000066820 0.000113892 23 1 -0.000016087 0.000034208 -0.000117039 24 1 -0.000038848 0.000038530 -0.000065712 25 6 0.000387735 -0.000067485 0.000137448 26 1 -0.000020419 -0.000011563 0.000013683 27 1 -0.000148522 0.000010866 -0.000007706 28 1 -0.000071057 0.000031042 0.000142358 29 6 0.000225549 -0.000143492 -0.000165145 30 1 0.000085052 -0.000172929 -0.000166438 31 1 -0.000001984 -0.000192953 -0.000072841 32 1 0.000044387 -0.000037785 -0.000110793 33 6 0.000388376 -0.000059853 -0.000125056 34 6 -0.000308756 -0.000027305 -0.000015058 35 6 -0.000022142 0.000226527 0.000148263 36 1 -0.000029604 -0.000002506 -0.000000680 37 6 -0.000149988 -0.000275351 -0.000114444 38 1 0.000008088 0.000016905 0.000010210 39 6 0.000342422 -0.000207695 0.000067451 40 1 -0.000069362 0.000032748 -0.000002090 41 6 0.000010026 0.000220717 0.000276877 42 6 0.000103304 0.000185912 0.000021631 43 1 -0.000004965 -0.000041042 0.000154072 44 1 -0.000015799 -0.000032523 -0.000044829 45 1 0.000030212 0.000043080 0.000029064 46 6 0.000029430 0.000177089 -0.000109084 47 1 -0.000028448 0.000099719 -0.000084219 48 1 -0.000054196 -0.000034348 -0.000046145 49 1 -0.000138865 0.000014704 0.000122805 50 6 0.001327432 0.000584832 -0.000253626 51 53 0.000028983 -0.000128403 0.000233037 52 53 -0.000051229 0.000467338 -0.000141190 53 53 0.000273872 -0.000173879 0.000381649 54 53 -0.000131988 -0.000137582 -0.000331777 55 7 -0.000211638 -0.000063247 0.000763032 56 7 -0.000571333 0.000074773 -0.001041937 57 7 -0.000977305 0.000421025 0.000273010 58 7 -0.000269025 -0.001260372 -0.000610803 59 6 -0.000431738 -0.000620550 0.000090033 60 1 -0.000287611 0.000192184 -0.000297274 61 1 -0.000029911 0.000049536 0.000000818 62 1 0.000148485 -0.000134441 0.000094051 63 6 -0.000052612 -0.000381284 0.000126243 64 6 0.000459015 0.000884041 0.000328040 65 6 0.000281879 -0.000432629 0.000030809 66 6 -0.000355460 -0.000304398 0.000319831 67 1 0.000028457 -0.000007663 0.000025665 68 6 0.000169930 -0.000417160 -0.000428098 69 1 0.000009940 0.000000953 0.000022420 70 6 0.000095729 0.000436243 -0.000251331 71 1 0.000025740 -0.000008522 -0.000002107 72 6 -0.000385801 -0.000189983 0.000124789 73 6 0.000446106 0.000168095 0.000017726 74 1 0.000327390 -0.000018521 0.000048615 75 1 0.000011192 0.000043797 0.000135783 76 1 0.000083460 -0.000048910 -0.000035445 77 1 -0.000141522 0.000144623 -0.000026605 78 1 -0.000208001 -0.000115364 -0.000058836 79 1 0.000060935 -0.000020020 -0.000213165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327432 RMS 0.000283818 Leave Link 716 at Sun Oct 29 10:34:31 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.002232422 RMS 0.000401868 Search for a local minimum. Step number 66 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40187D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 DE= -1.27D-04 DEPred=-2.44D-04 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 8.4853D-01 7.9353D-01 Trust test= 5.20D-01 RLast= 2.65D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 ITU= 0 0 -1 1 -1 0 Eigenvalues --- 0.00092 0.00137 0.00206 0.00270 0.00324 Eigenvalues --- 0.00356 0.00432 0.00626 0.00697 0.00850 Eigenvalues --- 0.01165 0.01377 0.01507 0.01518 0.01555 Eigenvalues --- 0.01573 0.01583 0.01629 0.01651 0.01764 Eigenvalues --- 0.01810 0.01827 0.01908 0.01923 0.01961 Eigenvalues --- 0.01963 0.01990 0.02012 0.02032 0.02061 Eigenvalues --- 0.02087 0.02103 0.02105 0.02107 0.02126 Eigenvalues --- 0.02129 0.02141 0.02151 0.02154 0.02160 Eigenvalues --- 0.02193 0.02243 0.02270 0.02305 0.02511 Eigenvalues --- 0.02614 0.02806 0.03140 0.03454 0.04185 Eigenvalues --- 0.04378 0.04676 0.05222 0.05261 0.05273 Eigenvalues --- 0.05336 0.05695 0.05760 0.05800 0.05861 Eigenvalues --- 0.06212 0.06249 0.06559 0.06963 0.07080 Eigenvalues --- 0.07159 0.07210 0.07305 0.07373 0.07395 Eigenvalues --- 0.07457 0.07488 0.07780 0.08446 0.08626 Eigenvalues --- 0.08858 0.08953 0.08986 0.09470 0.10807 Eigenvalues --- 0.11888 0.12737 0.14022 0.14184 0.14673 Eigenvalues --- 0.15356 0.15705 0.15736 0.15784 0.15902 Eigenvalues --- 0.15956 0.15978 0.15984 0.15991 0.15994 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16010 0.16014 0.16016 0.16028 0.16031 Eigenvalues --- 0.16046 0.16051 0.16059 0.16082 0.16104 Eigenvalues --- 0.16157 0.16168 0.16203 0.16258 0.16426 Eigenvalues --- 0.16577 0.16761 0.16927 0.18745 0.19207 Eigenvalues --- 0.19926 0.20227 0.20879 0.22060 0.22103 Eigenvalues --- 0.22154 0.22241 0.23278 0.23454 0.23522 Eigenvalues --- 0.23721 0.24022 0.24259 0.24613 0.24906 Eigenvalues --- 0.25019 0.25115 0.25142 0.25320 0.25774 Eigenvalues --- 0.26082 0.26313 0.27216 0.28364 0.29000 Eigenvalues --- 0.29284 0.29819 0.31759 0.31841 0.32261 Eigenvalues --- 0.32586 0.32801 0.32945 0.32963 0.33127 Eigenvalues --- 0.33214 0.33358 0.33470 0.33500 0.33587 Eigenvalues --- 0.33691 0.33815 0.33822 0.33854 0.33950 Eigenvalues --- 0.33977 0.33994 0.34014 0.34017 0.34042 Eigenvalues --- 0.34062 0.34076 0.34158 0.34218 0.34494 Eigenvalues --- 0.34667 0.34737 0.34815 0.34818 0.34823 Eigenvalues --- 0.34828 0.34927 0.34955 0.34970 0.34990 Eigenvalues --- 0.35033 0.35072 0.35160 0.35399 0.35616 Eigenvalues --- 0.36171 0.36649 0.37476 0.38154 0.39296 Eigenvalues --- 0.39778 0.40336 0.40425 0.40730 0.41115 Eigenvalues --- 0.41260 0.41610 0.41919 0.42317 0.42522 Eigenvalues --- 0.42883 0.42945 0.43920 0.44957 0.45205 Eigenvalues --- 0.45323 0.45416 0.45631 0.45943 0.46319 Eigenvalues --- 0.46452 0.46594 0.48851 0.49843 0.50048 Eigenvalues --- 0.51558 0.59826 0.61544 0.76958 0.92082 Eigenvalues --- 3.72287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 RFO step: Lambda=-2.52770445D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.27D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6089764226D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 3.50D-04 Info= 0 Equed=N FErr= 2.39D-13 BErr= 8.06D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.01971 0.08150 -0.00643 -0.64358 0.54879 Iteration 1 RMS(Cart)= 0.03440437 RMS(Int)= 0.00019036 Iteration 2 RMS(Cart)= 0.00058519 RMS(Int)= 0.00004055 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004055 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75910 0.00012 0.00002 -0.00060 -0.00058 4.75852 R2 4.74227 -0.00037 0.00067 -0.00068 -0.00001 4.74226 R3 3.67144 -0.00019 -0.00151 0.00057 -0.00093 3.67051 R4 3.59177 -0.00001 0.00184 -0.00098 0.00085 3.59263 R5 4.73384 -0.00005 0.00167 -0.00010 0.00157 4.73541 R6 4.76334 0.00017 -0.00085 -0.00039 -0.00124 4.76210 R7 3.63971 -0.00003 0.00308 -0.00393 -0.00087 3.63884 R8 3.62150 -0.00057 -0.00015 -0.00165 -0.00172 3.61978 R9 2.62030 -0.00017 0.00023 -0.00051 -0.00028 2.62001 R10 2.71372 -0.00081 0.00032 0.00033 0.00064 2.71436 R11 2.70227 0.00004 -0.00109 0.00006 -0.00103 2.70124 R12 2.04617 -0.00002 0.00009 -0.00011 -0.00002 2.04614 R13 2.65601 0.00042 -0.00017 0.00015 -0.00002 2.65599 R14 2.05028 -0.00001 0.00009 -0.00009 0.00001 2.05029 R15 2.58986 0.00027 0.00002 -0.00025 -0.00023 2.58963 R16 2.05167 -0.00002 -0.00000 -0.00006 -0.00007 2.05160 R17 2.67999 0.00032 0.00008 0.00024 0.00032 2.68031 R18 2.68009 -0.00010 0.00012 -0.00039 -0.00028 2.67981 R19 2.73347 -0.00063 -0.00038 0.00040 0.00002 2.73349 R20 2.05195 -0.00002 0.00001 -0.00008 -0.00007 2.05188 R21 2.59001 0.00043 -0.00014 0.00018 0.00004 2.59005 R22 2.05044 -0.00001 0.00007 -0.00010 -0.00003 2.05041 R23 2.65816 0.00011 -0.00004 -0.00054 -0.00058 2.65758 R24 2.04844 -0.00030 -0.00036 -0.00001 -0.00038 2.04807 R25 2.61761 0.00024 0.00071 0.00002 0.00073 2.61834 R26 2.71142 -0.00074 0.00031 -0.00013 0.00018 2.71161 R27 2.69727 0.00029 -0.00068 -0.00044 -0.00111 2.69616 R28 2.91111 0.00023 0.00105 -0.00002 0.00103 2.91214 R29 2.57957 0.00093 0.00133 -0.00001 0.00132 2.58089 R30 2.53809 -0.00056 0.00031 -0.00068 -0.00038 2.53772 R31 2.92575 -0.00051 -0.00023 -0.00115 -0.00138 2.92437 R32 2.91956 0.00011 0.00046 0.00007 0.00052 2.92008 R33 2.91554 -0.00039 -0.00012 -0.00068 -0.00080 2.91474 R34 2.05883 0.00020 0.00063 -0.00051 0.00012 2.05896 R35 2.05562 -0.00006 -0.00014 0.00002 -0.00012 2.05550 R36 2.06635 0.00007 0.00010 0.00002 0.00012 2.06646 R37 2.06820 -0.00002 -0.00002 -0.00007 -0.00009 2.06811 R38 2.06246 -0.00012 -0.00003 -0.00024 -0.00027 2.06219 R39 2.06234 0.00010 -0.00001 0.00005 0.00005 2.06239 R40 2.05806 -0.00022 -0.00026 -0.00015 -0.00041 2.05765 R41 2.06183 0.00006 -0.00014 0.00029 0.00014 2.06197 R42 2.06550 0.00011 0.00015 0.00010 0.00025 2.06575 R43 2.66402 -0.00025 0.00107 -0.00152 -0.00046 2.66356 R44 2.65915 -0.00037 -0.00077 0.00068 -0.00008 2.65907 R45 2.69438 -0.00027 0.00048 -0.00010 0.00038 2.69477 R46 2.64195 -0.00002 -0.00043 0.00029 -0.00015 2.64180 R47 2.84988 0.00024 -0.00012 0.00043 0.00031 2.85019 R48 2.05249 -0.00003 0.00010 -0.00013 -0.00002 2.05247 R49 2.63165 0.00031 0.00022 0.00010 0.00033 2.63197 R50 2.05165 -0.00001 0.00006 -0.00006 -0.00000 2.05165 R51 2.62973 -0.00009 -0.00037 0.00006 -0.00030 2.62943 R52 2.05294 -0.00000 0.00004 -0.00005 -0.00001 2.05293 R53 2.64346 0.00019 0.00035 0.00005 0.00040 2.64386 R54 2.84707 0.00016 -0.00101 0.00038 -0.00063 2.84644 R55 2.06311 -0.00009 0.00018 -0.00005 0.00013 2.06324 R56 2.06491 -0.00001 0.00021 -0.00016 0.00006 2.06497 R57 2.06969 0.00002 -0.00025 0.00017 -0.00008 2.06960 R58 2.06592 0.00003 -0.00005 -0.00009 -0.00014 2.06577 R59 2.05772 0.00000 0.00027 -0.00017 0.00010 2.05782 R60 2.06858 0.00013 0.00009 -0.00015 -0.00006 2.06852 R61 2.55060 0.00013 0.00066 -0.00155 -0.00097 2.54964 R62 2.52481 0.00063 0.00090 0.00065 0.00155 2.52636 R63 2.82224 -0.00035 0.00038 -0.00111 -0.00073 2.82151 R64 2.68166 -0.00013 0.00099 -0.00066 0.00034 2.68200 R65 2.06634 0.00028 -0.00001 0.00026 0.00025 2.06659 R66 2.06294 -0.00001 -0.00037 0.00010 -0.00027 2.06268 R67 2.05595 0.00013 0.00006 0.00014 0.00020 2.05614 R68 2.66757 -0.00005 -0.00132 0.00024 -0.00108 2.66649 R69 2.66419 -0.00056 0.00140 -0.00068 0.00071 2.66490 R70 2.84335 0.00031 0.00030 0.00009 0.00039 2.84374 R71 2.63473 0.00036 0.00138 -0.00010 0.00128 2.63601 R72 2.06542 -0.00019 0.00006 -0.00008 -0.00002 2.06540 R73 2.05870 -0.00023 -0.00068 -0.00022 -0.00090 2.05781 R74 2.07129 0.00017 0.00006 0.00002 0.00008 2.07137 R75 2.05232 0.00001 0.00006 0.00001 0.00007 2.05239 R76 2.63541 -0.00027 -0.00091 -0.00036 -0.00127 2.63414 R77 2.05148 0.00001 0.00003 -0.00001 0.00001 2.05149 R78 2.62462 0.00039 0.00087 0.00013 0.00100 2.62562 R79 2.05325 -0.00002 0.00001 -0.00005 -0.00004 2.05322 R80 2.64908 -0.00034 -0.00091 -0.00020 -0.00111 2.64797 R81 2.85474 -0.00019 0.00014 -0.00067 -0.00053 2.85421 R82 2.07079 0.00014 0.00006 -0.00005 0.00001 2.07080 R83 2.06600 -0.00000 0.00011 -0.00011 -0.00000 2.06600 R84 2.06263 0.00002 -0.00011 0.00019 0.00008 2.06271 A1 1.94363 -0.00016 0.00188 -0.00218 -0.00030 1.94333 A2 1.94417 0.00038 -0.00143 -0.00138 -0.00277 1.94140 A3 2.08190 0.00045 0.00051 0.00174 0.00225 2.08415 A4 2.19692 -0.00041 0.00054 0.00212 0.00263 2.19955 A5 1.98644 -0.00010 -0.00229 0.00125 -0.00103 1.98541 A6 1.21970 -0.00005 -0.00009 -0.00015 -0.00023 1.21947 A7 1.97582 0.00013 -0.00128 0.00139 0.00010 1.97591 A8 2.07724 -0.00055 0.00612 -0.00514 0.00082 2.07806 A9 2.15415 -0.00124 -0.00682 -0.00214 -0.00892 2.14523 A10 2.01038 0.00052 -0.00517 0.00343 -0.00182 2.00857 A11 1.90901 0.00080 0.00783 0.00153 0.00921 1.91822 A12 1.22292 0.00047 -0.00004 0.00094 0.00080 1.22372 A13 2.09205 0.00008 -0.00037 -0.00017 -0.00053 2.09153 A14 2.02251 0.00214 0.00159 -0.00122 0.00039 2.02290 A15 2.16787 -0.00223 -0.00141 0.00126 -0.00013 2.16774 A16 2.06299 0.00028 0.00015 -0.00005 0.00010 2.06309 A17 2.14054 -0.00034 -0.00002 0.00066 0.00064 2.14118 A18 2.07951 0.00006 -0.00012 -0.00060 -0.00072 2.07879 A19 2.09012 -0.00009 -0.00007 -0.00015 -0.00023 2.08990 A20 2.07905 0.00008 0.00023 -0.00033 -0.00009 2.07896 A21 2.11396 0.00001 -0.00015 0.00046 0.00030 2.11426 A22 2.11045 0.00009 0.00005 0.00031 0.00036 2.11081 A23 2.10744 -0.00011 -0.00024 -0.00007 -0.00029 2.10716 A24 2.06527 0.00002 0.00017 -0.00024 -0.00008 2.06519 A25 2.06696 0.00061 -0.00024 -0.00087 -0.00110 2.06585 A26 2.10885 -0.00036 0.00004 0.00027 0.00033 2.10918 A27 2.10735 -0.00024 0.00018 0.00058 0.00078 2.10812 A28 2.06339 0.00008 0.00016 -0.00011 0.00005 2.06343 A29 2.11025 -0.00024 -0.00015 -0.00022 -0.00037 2.10988 A30 2.10955 0.00015 -0.00001 0.00034 0.00032 2.10987 A31 2.11344 -0.00003 -0.00011 0.00042 0.00031 2.11375 A32 2.07992 0.00014 0.00004 -0.00041 -0.00036 2.07957 A33 2.08981 -0.00010 0.00006 -0.00001 0.00005 2.08986 A34 2.08797 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0.01259 -2.77148 D157 1.41136 0.00009 0.01593 -0.00214 0.01379 1.42515 D158 0.14133 0.00026 0.00032 0.00127 0.00154 0.14287 D159 2.74593 0.00024 -0.01275 0.01424 0.00170 2.74763 D160 -2.97113 0.00026 0.00393 0.00402 0.00785 -2.96328 D161 -0.36653 0.00025 -0.00914 0.01700 0.00800 -0.35853 D162 -0.14202 -0.00028 -0.00045 -0.00119 -0.00158 -0.14361 D163 -3.05692 -0.00043 -0.00373 -0.00006 -0.00393 -3.06085 D164 2.96895 -0.00025 -0.00412 -0.00410 -0.00814 2.96082 D165 0.05405 -0.00041 -0.00740 -0.00298 -0.01048 0.04357 D166 1.24483 0.00004 -0.00099 0.00582 0.00485 1.24968 D167 -0.79576 0.00014 -0.00281 0.00826 0.00547 -0.79028 D168 -2.92277 0.00006 -0.00326 0.00698 0.00373 -2.91903 D169 -1.86266 0.00002 0.00314 0.00905 0.01218 -1.85048 D170 2.37994 0.00012 0.00133 0.01149 0.01280 2.39274 D171 0.25293 0.00004 0.00088 0.01021 0.01106 0.26400 D172 1.28654 -0.00064 0.00414 -0.00305 0.00108 1.28761 D173 -1.78391 -0.00079 0.00405 -0.00156 0.00248 -1.78143 D174 -2.22418 -0.00078 0.00848 -0.00369 0.00481 -2.21937 D175 0.98856 -0.00093 0.00839 -0.00219 0.00621 0.99477 D176 -0.06602 -0.00001 -0.00232 0.00605 0.00375 -0.06227 D177 3.10782 0.00019 0.00067 0.00609 0.00675 3.11457 D178 3.00449 0.00008 -0.00226 0.00456 0.00231 3.00680 D179 -0.10486 0.00028 0.00072 0.00460 0.00532 -0.09954 D180 -3.10997 -0.00012 -0.00101 -0.00589 -0.00689 -3.11686 D181 0.08949 -0.00045 -0.00336 -0.00693 -0.01028 0.07920 D182 0.10497 -0.00029 -0.00117 -0.00435 -0.00552 0.09945 D183 -2.97876 -0.00063 -0.00353 -0.00538 -0.00891 -2.98766 D184 2.83043 0.00011 -0.01078 -0.02553 -0.03631 2.79412 D185 0.72305 0.00009 -0.01127 -0.02470 -0.03597 0.68707 D186 -1.36859 0.00010 -0.01172 -0.02541 -0.03713 -1.40571 D187 -0.34401 -0.00009 -0.01375 -0.02554 -0.03929 -0.38330 D188 -2.45139 -0.00010 -0.01424 -0.02471 -0.03895 -2.49034 D189 1.74016 -0.00009 -0.01468 -0.02542 -0.04010 1.70005 D190 -3.11411 -0.00010 0.00017 -0.00174 -0.00158 -3.11569 D191 0.03164 -0.00006 0.00029 -0.00137 -0.00108 0.03056 D192 0.05957 0.00008 0.00299 -0.00174 0.00127 0.06084 D193 -3.07787 0.00011 0.00311 -0.00137 0.00177 -3.07610 D194 -3.13548 0.00001 0.00096 -0.00113 -0.00017 -3.13565 D195 0.03916 -0.00016 -0.00074 -0.00203 -0.00277 0.03639 D196 0.01032 0.00005 0.00109 -0.00076 0.00033 0.01065 D197 -3.09823 -0.00013 -0.00062 -0.00166 -0.00227 -3.10049 D198 3.08030 0.00023 0.00149 0.00170 0.00319 3.08348 D199 -0.03870 0.00013 0.00025 0.00229 0.00254 -0.03616 D200 -0.02823 0.00006 -0.00022 0.00080 0.00059 -0.02765 D201 3.13596 -0.00004 -0.00145 0.00138 -0.00007 3.13589 D202 -0.03247 0.00009 0.00070 0.00084 0.00154 -0.03093 D203 3.05396 0.00036 0.00294 0.00179 0.00472 3.05868 D204 3.13142 -0.00000 -0.00052 0.00142 0.00091 3.13233 D205 -0.06534 0.00027 0.00172 0.00237 0.00409 -0.06125 D206 -1.78007 0.00035 0.00509 0.01357 0.01866 -1.76141 D207 2.43046 0.00030 0.00601 0.01316 0.01917 2.44963 D208 0.35331 0.00013 0.00543 0.01226 0.01770 0.37101 D209 1.41962 0.00004 0.00272 0.01254 0.01525 1.43488 D210 -0.65304 -0.00001 0.00365 0.01213 0.01577 -0.63727 D211 -2.73018 -0.00019 0.00307 0.01123 0.01429 -2.71589 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.172664 0.001800 NO RMS Displacement 0.034386 0.001200 NO Predicted change in Energy=-1.174807D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:34:31 2023, MaxMem= 1073741824 cpu: 1.9 elap: 0.3 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.37D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.282685 -0.198749 -0.939776 2 13 0 2.777373 0.100425 0.797769 3 6 0 -1.220551 2.544589 -0.170420 4 6 0 -2.395605 3.279585 -0.206160 5 1 0 -3.329515 2.760403 -0.031063 6 6 0 -2.420511 4.658015 -0.479503 7 1 0 -3.367390 5.187594 -0.490244 8 6 0 -1.242623 5.306945 -0.742916 9 1 0 -1.227709 6.370654 -0.959626 10 6 0 -0.012133 4.601533 -0.749084 11 6 0 1.176402 5.322592 -1.029175 12 1 0 1.095713 6.385708 -1.234724 13 6 0 2.394886 4.695077 -1.036416 14 1 0 3.306781 5.243751 -1.247826 15 6 0 2.456916 3.316203 -0.766927 16 1 0 3.416855 2.813110 -0.770892 17 6 0 1.326384 2.565965 -0.486159 18 6 0 0.031287 3.183499 -0.466859 19 6 0 -2.029307 0.716254 1.223489 20 6 0 -1.927252 1.360471 2.619686 21 6 0 -1.746557 0.279491 3.712213 22 1 0 -0.877645 -0.349467 3.521085 23 1 0 -2.626296 -0.350617 3.822501 24 1 0 -1.578666 0.792714 4.663113 25 6 0 -3.225529 2.133744 2.942636 26 1 0 -3.113154 2.593693 3.929307 27 1 0 -4.088307 1.466814 2.983557 28 1 0 -3.419166 2.929854 2.221664 29 6 0 -0.722889 2.319571 2.712797 30 1 0 -0.888445 3.253233 2.177548 31 1 0 0.188127 1.854620 2.332702 32 1 0 -0.558217 2.564106 3.765441 33 6 0 -3.518650 -1.258470 1.700311 34 6 0 -4.905955 -1.041052 1.821942 35 6 0 -5.651211 -1.929844 2.602323 36 1 0 -6.718291 -1.762164 2.715798 37 6 0 -5.047610 -3.024786 3.216004 38 1 0 -5.639093 -3.703332 3.822993 39 6 0 -3.687729 -3.256266 3.033725 40 1 0 -3.217576 -4.122126 3.491361 41 6 0 -2.902696 -2.391186 2.263818 42 6 0 -5.596393 0.076574 1.080967 43 1 0 -5.090630 1.037554 1.194080 44 1 0 -6.625798 0.191240 1.429166 45 1 0 -5.629105 -0.132013 0.006324 46 6 0 -1.445548 -2.706225 2.048600 47 1 0 -0.998761 -3.132747 2.950521 48 1 0 -0.861229 -1.830331 1.770756 49 1 0 -1.331727 -3.436751 1.241411 50 6 0 1.643164 0.285329 -1.229397 51 53 0 -3.897132 0.852144 -2.561509 52 53 0 -1.253654 -2.279148 -1.894034 53 53 0 2.070705 -0.730685 3.053711 54 53 0 5.183987 0.843993 0.722340 55 7 0 -1.364139 1.150841 0.112654 56 7 0 -2.767954 -0.355063 0.891725 57 7 0 1.556304 1.182254 -0.225232 58 7 0 2.320525 -0.796555 -0.831915 59 6 0 1.084989 0.539141 -2.590758 60 1 0 1.701871 1.286571 -3.097465 61 1 0 0.081440 0.960092 -2.506443 62 1 0 1.057126 -0.374888 -3.180385 63 6 0 2.694696 -1.908965 -1.629921 64 6 0 2.342127 -3.197400 -1.175297 65 6 0 1.663133 -3.394637 0.153091 66 6 0 2.674196 -4.298311 -1.964925 67 1 0 2.383337 -5.289979 -1.630923 68 6 0 3.372080 -4.141053 -3.161280 69 1 0 3.618155 -5.007534 -3.767243 70 6 0 3.782392 -2.873387 -3.555175 71 1 0 4.373328 -2.749654 -4.458502 72 6 0 3.471795 -1.738460 -2.794277 73 6 0 4.039312 -0.404838 -3.219285 74 1 0 3.449255 0.064304 -4.014624 75 1 0 5.049791 -0.544169 -3.612705 76 1 0 4.109480 0.297797 -2.386914 77 1 0 1.158969 -4.363632 0.190909 78 1 0 0.923142 -2.620577 0.350700 79 1 0 2.392202 -3.368226 0.971167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0543978 0.0336647 0.0329842 Leave Link 202 at Sun Oct 29 10:34:31 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5603.3158122374 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2643370806 Hartrees. Nuclear repulsion after empirical dispersion term = 5603.0514751568 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:34:31 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29959 LenP2D= 87523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 783 786 786 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:34:35 2023, MaxMem= 1073741824 cpu: 25.8 elap: 3.3 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:34:35 2023, MaxMem= 1073741824 cpu: 1.0 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001087 0.001819 0.000543 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97871256684 Leave Link 401 at Sun Oct 29 10:34:46 2023, MaxMem= 1073741824 cpu: 84.6 elap: 10.6 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28192603886 DIIS: error= 2.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28192603886 IErMin= 1 ErrMin= 2.04D-03 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 GapD= 0.547 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.89D-04 MaxDP=1.01D-02 OVMax= 1.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.89D-04 CP: 1.00D+00 E= -2029.28589100746 Delta-E= -0.003964968600 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28589100746 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.752D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.750D-01 0.107D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=6.82D-04 DE=-3.96D-03 OVMax= 1.90D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.03D+00 E= -2029.28594215550 Delta-E= -0.000051148047 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28594215550 IErMin= 3 ErrMin= 6.77D-05 ErrMax= 6.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-06 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.528D+00 0.511D+00 Coeff: -0.398D-01 0.528D+00 0.511D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=4.45D-04 DE=-5.11D-05 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28618526813 Delta-E= -0.000243112620 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28618526813 IErMin= 1 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=4.45D-04 DE=-2.43D-04 OVMax= 1.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 1.00D+00 E= -2029.28621222352 Delta-E= -0.000026955394 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28621222352 IErMin= 2 ErrMin= 8.64D-05 ErrMax= 8.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 3.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00 0.749D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=8.73D-04 DE=-2.70D-05 OVMax= 2.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.00D+00 E= -2029.28620364091 Delta-E= 0.000008582607 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28621222352 IErMin= 2 ErrMin= 8.64D-05 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 9.60D-06 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: -0.257D-02 0.574D+00 0.428D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.120D-02 0.593D+00 0.408D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=5.14D-04 DE= 8.58D-06 OVMax= 1.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.01D+00 4.58D-01 E= -2029.28622240779 Delta-E= -0.000018766881 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28622240779 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 9.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.397D+00 0.277D+00 0.330D+00 Coeff: -0.398D-02 0.397D+00 0.277D+00 0.330D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=6.63D-05 DE=-1.88D-05 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.01D+00 4.30D-01 3.99D-01 E= -2029.28622269477 Delta-E= -0.000000286977 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28622269477 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.230D+00 0.160D+00 0.209D+00 0.403D+00 Coeff: -0.241D-02 0.230D+00 0.160D+00 0.209D+00 0.403D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=8.87D-06 DE=-2.87D-07 OVMax= 1.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.01D+00 4.30D-01 4.12D-01 8.14D-01 E= -2029.28622269884 Delta-E= -0.000000004067 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28622269884 IErMin= 6 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-03 0.632D-01 0.436D-01 0.646D-01 0.241D+00 0.588D+00 Coeff: -0.693D-03 0.632D-01 0.436D-01 0.646D-01 0.241D+00 0.588D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=2.55D-06 DE=-4.07D-09 OVMax= 7.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.01D+00 4.30D-01 4.20D-01 8.38D-01 CP: 7.79D-01 E= -2029.28622269918 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28622269918 IErMin= 7 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-11 BMatP= 3.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-04 0.519D-02 0.339D-02 0.954D-02 0.940D-01 0.384D+00 Coeff-Com: 0.504D+00 Coeff: -0.749D-04 0.519D-02 0.339D-02 0.954D-02 0.940D-01 0.384D+00 Coeff: 0.504D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.03D-06 DE=-3.40D-10 OVMax= 2.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.01D+00 4.30D-01 4.20D-01 8.43D-01 CP: 8.22D-01 6.58D-01 E= -2029.28622269924 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28622269924 IErMin= 8 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-04-0.533D-02-0.375D-02-0.341D-02 0.186D-01 0.126D+00 Coeff-Com: 0.266D+00 0.603D+00 Coeff: 0.487D-04-0.533D-02-0.375D-02-0.341D-02 0.186D-01 0.126D+00 Coeff: 0.266D+00 0.603D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=2.81D-07 DE=-6.28D-11 OVMax= 7.77D-07 SCF Done: E(RB3LYP) = -2029.28622270 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0225 KE= 1.984611572019D+03 PE=-1.592172908624D+04 EE= 6.304779816362D+03 Leave Link 502 at Sun Oct 29 10:38:37 2023, MaxMem= 1073741824 cpu: 1844.0 elap: 231.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 29959 LenP2D= 87523. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:38:39 2023, MaxMem= 1073741824 cpu: 16.6 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:38:39 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:40:15 2023, MaxMem= 1073741824 cpu: 767.7 elap: 96.1 (Enter /opt/g16/l716.exe) Dipole =-9.63649847D-01 1.12565688D+00 1.88194392D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000085795 0.000111213 0.000284387 2 13 -0.000087293 0.000675787 0.000073184 3 6 0.000026594 -0.000105758 0.000021110 4 6 0.000025680 0.000025081 -0.000202441 5 1 0.000024114 -0.000028306 0.000047477 6 6 0.000010337 0.000142874 -0.000017203 7 1 0.000001955 -0.000021351 0.000016354 8 6 0.000154859 0.000018099 0.000071221 9 1 -0.000017860 -0.000007118 -0.000036495 10 6 -0.000094059 -0.000073406 -0.000039770 11 6 0.000121761 0.000073084 -0.000019918 12 1 0.000016456 -0.000014609 0.000027172 13 6 -0.000062395 -0.000100824 -0.000024332 14 1 -0.000014149 -0.000027166 0.000007248 15 6 -0.000030995 0.000112842 0.000259236 16 1 0.000093520 0.000071158 -0.000009990 17 6 0.000448476 -0.000161762 -0.000026190 18 6 -0.000034666 0.000028182 -0.000105819 19 6 0.000664367 0.000352876 0.000424352 20 6 -0.000360461 -0.000250501 -0.000135572 21 6 0.000037659 -0.000017387 0.000165648 22 1 -0.000019300 0.000022264 0.000082830 23 1 0.000046387 -0.000142851 0.000054996 24 1 0.000042785 -0.000033847 -0.000000268 25 6 0.000162587 -0.000029229 -0.000068713 26 1 0.000025007 0.000012521 -0.000009755 27 1 -0.000131662 -0.000008096 -0.000138804 28 1 -0.000031183 -0.000028727 -0.000053568 29 6 -0.000019384 0.000071148 0.000144785 30 1 -0.000037453 0.000103540 0.000176201 31 1 0.000053890 -0.000035333 -0.000040887 32 1 -0.000025667 0.000049265 0.000029292 33 6 0.000080218 0.000007895 -0.000231402 34 6 -0.000009968 0.000068561 -0.000032033 35 6 0.000048396 0.000070773 0.000076327 36 1 -0.000029387 0.000009616 0.000012467 37 6 -0.000043898 -0.000134326 -0.000043164 38 1 0.000000338 0.000008788 0.000023030 39 6 0.000239534 -0.000059244 0.000089716 40 1 -0.000065825 0.000036435 0.000008645 41 6 0.000107063 0.000257771 -0.000019299 42 6 0.000177835 -0.000001586 0.000170671 43 1 -0.000025671 -0.000052372 0.000214846 44 1 -0.000057901 -0.000010719 -0.000072784 45 1 0.000068139 0.000029605 -0.000050388 46 6 -0.000171814 0.000262399 0.000091173 47 1 -0.000019523 0.000025203 -0.000093140 48 1 -0.000059169 0.000005433 0.000002183 49 1 -0.000165339 -0.000039721 0.000081415 50 6 0.000650466 0.000522209 -0.000101503 51 53 -0.000016313 0.000052621 0.000092296 52 53 0.000069888 0.000064531 -0.000309727 53 53 0.000061484 -0.000237072 0.000321411 54 53 -0.000123595 -0.000150876 -0.000156089 55 7 -0.000546207 -0.000418808 0.000320084 56 7 -0.000448462 -0.000211143 -0.000908342 57 7 -0.000806240 -0.000077693 -0.000014281 58 7 -0.000002976 -0.000799336 -0.000606784 59 6 -0.000405477 -0.000210463 0.000162437 60 1 -0.000150562 0.000177416 -0.000204496 61 1 0.000140647 0.000074889 -0.000043683 62 1 0.000161467 0.000024519 -0.000017251 63 6 -0.000216163 -0.000071153 0.000127235 64 6 0.000274020 0.000251085 0.000203295 65 6 0.000267340 -0.000401940 0.000236327 66 6 -0.000158651 -0.000098039 0.000103473 67 1 0.000047455 0.000016582 0.000024849 68 6 0.000043619 -0.000089026 -0.000187772 69 1 -0.000024293 0.000015149 0.000008957 70 6 0.000037849 0.000106917 -0.000057470 71 1 0.000013691 -0.000010132 -0.000004047 72 6 -0.000165746 -0.000103242 0.000023237 73 6 0.000113780 0.000119807 0.000110420 74 1 0.000198505 -0.000016393 -0.000020350 75 1 0.000033081 0.000034904 0.000073990 76 1 0.000065846 -0.000021084 -0.000082678 77 1 -0.000108353 0.000097548 -0.000084375 78 1 -0.000041940 -0.000003466 -0.000006282 79 1 0.000058699 0.000093516 -0.000186914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908342 RMS 0.000188162 Leave Link 716 at Sun Oct 29 10:40:15 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 0.001441431 RMS 0.000249075 Search for a local minimum. Step number 67 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24908D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 DE= -1.05D-04 DEPred=-1.17D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.3345D+00 4.7437D-01 Trust test= 8.90D-01 RLast= 1.58D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 ITU= -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00107 0.00139 0.00205 0.00270 0.00326 Eigenvalues --- 0.00359 0.00423 0.00619 0.00781 0.00835 Eigenvalues --- 0.01146 0.01325 0.01484 0.01519 0.01555 Eigenvalues --- 0.01569 0.01589 0.01648 0.01722 0.01765 Eigenvalues --- 0.01806 0.01865 0.01885 0.01923 0.01956 Eigenvalues --- 0.01976 0.01988 0.02017 0.02033 0.02064 Eigenvalues --- 0.02087 0.02103 0.02105 0.02107 0.02125 Eigenvalues --- 0.02129 0.02141 0.02151 0.02154 0.02161 Eigenvalues --- 0.02196 0.02261 0.02274 0.02310 0.02531 Eigenvalues --- 0.02663 0.02840 0.03145 0.03430 0.04118 Eigenvalues --- 0.04395 0.04653 0.05224 0.05247 0.05276 Eigenvalues --- 0.05294 0.05677 0.05764 0.05795 0.05836 Eigenvalues --- 0.06212 0.06238 0.06655 0.06958 0.07080 Eigenvalues --- 0.07160 0.07216 0.07323 0.07371 0.07404 Eigenvalues --- 0.07479 0.07547 0.07780 0.08347 0.08555 Eigenvalues --- 0.08790 0.08897 0.09013 0.09521 0.10796 Eigenvalues --- 0.11966 0.12539 0.13975 0.14053 0.14939 Eigenvalues --- 0.15391 0.15699 0.15758 0.15805 0.15901 Eigenvalues --- 0.15960 0.15976 0.15984 0.15992 0.15994 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16010 0.16014 0.16019 0.16030 0.16034 Eigenvalues --- 0.16051 0.16053 0.16079 0.16091 0.16114 Eigenvalues --- 0.16147 0.16168 0.16190 0.16290 0.16385 Eigenvalues --- 0.16624 0.16821 0.17049 0.18756 0.19168 Eigenvalues --- 0.19703 0.20226 0.21177 0.22070 0.22111 Eigenvalues --- 0.22142 0.22237 0.23290 0.23445 0.23529 Eigenvalues --- 0.23785 0.24069 0.24330 0.24664 0.24893 Eigenvalues --- 0.24940 0.25055 0.25268 0.25355 0.25707 Eigenvalues --- 0.26091 0.26418 0.27683 0.28302 0.28916 Eigenvalues --- 0.29146 0.30008 0.31704 0.31907 0.32327 Eigenvalues --- 0.32551 0.32842 0.32950 0.32978 0.33143 Eigenvalues --- 0.33284 0.33376 0.33480 0.33509 0.33607 Eigenvalues --- 0.33690 0.33774 0.33832 0.33863 0.33949 Eigenvalues --- 0.33977 0.33998 0.34013 0.34019 0.34042 Eigenvalues --- 0.34060 0.34073 0.34161 0.34241 0.34592 Eigenvalues --- 0.34636 0.34736 0.34815 0.34819 0.34823 Eigenvalues --- 0.34830 0.34945 0.34960 0.34982 0.35010 Eigenvalues --- 0.35053 0.35082 0.35303 0.35407 0.35692 Eigenvalues --- 0.36359 0.36813 0.37499 0.38294 0.39281 Eigenvalues --- 0.39787 0.40310 0.40380 0.40719 0.41088 Eigenvalues --- 0.41234 0.41624 0.41988 0.42330 0.42511 Eigenvalues --- 0.42881 0.42974 0.43820 0.44896 0.45198 Eigenvalues --- 0.45365 0.45388 0.45830 0.45943 0.46255 Eigenvalues --- 0.46429 0.46630 0.48962 0.49868 0.50072 Eigenvalues --- 0.51929 0.60751 0.65681 0.78894 0.90992 Eigenvalues --- 3.78601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 RFO step: Lambda=-1.13331057D-04. NNeg= 0 NGDIIS= 6 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= 0.7460784614D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 2.26D-04 Info= 0 Equed=N FErr= 3.01D-13 BErr= 6.88D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.91890 0.19220 0.30777 -0.39920 -0.21394 RFO-DIIS coefs: 0.19427 Iteration 1 RMS(Cart)= 0.02075971 RMS(Int)= 0.00006230 Iteration 2 RMS(Cart)= 0.00017625 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001473 ITry= 1 IFail=0 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75852 0.00009 -0.00033 0.00018 -0.00015 4.75837 R2 4.74226 -0.00020 0.00188 -0.00214 -0.00026 4.74201 R3 3.67051 -0.00020 0.00128 0.00055 0.00184 3.67235 R4 3.59263 0.00016 -0.00116 0.00108 -0.00009 3.59254 R5 4.73541 -0.00008 0.00118 -0.00071 0.00047 4.73588 R6 4.76210 0.00011 -0.00167 0.00124 -0.00043 4.76167 R7 3.63884 0.00011 0.00237 -0.00255 -0.00018 3.63866 R8 3.61978 -0.00015 -0.00008 0.00034 0.00029 3.62007 R9 2.62001 0.00002 0.00001 0.00003 0.00004 2.62005 R10 2.71436 -0.00068 0.00075 -0.00072 0.00002 2.71438 R11 2.70124 -0.00020 0.00025 0.00015 0.00040 2.70164 R12 2.04614 0.00004 -0.00013 0.00031 0.00018 2.04633 R13 2.65599 0.00026 -0.00013 0.00013 0.00001 2.65600 R14 2.05029 -0.00001 0.00006 -0.00007 -0.00001 2.05027 R15 2.58963 0.00022 -0.00007 -0.00006 -0.00012 2.58951 R16 2.05160 -0.00001 0.00003 -0.00002 0.00001 2.05161 R17 2.68031 0.00021 -0.00015 0.00023 0.00008 2.68039 R18 2.67981 -0.00000 0.00025 -0.00037 -0.00012 2.67969 R19 2.73349 -0.00043 -0.00021 0.00028 0.00007 2.73355 R20 2.05188 -0.00001 0.00003 -0.00002 0.00001 2.05189 R21 2.59005 0.00037 -0.00029 0.00022 -0.00006 2.58999 R22 2.05041 -0.00000 0.00006 -0.00008 -0.00002 2.05039 R23 2.65758 0.00016 0.00021 -0.00030 -0.00009 2.65749 R24 2.04807 -0.00011 -0.00002 -0.00030 -0.00032 2.04775 R25 2.61834 -0.00005 0.00005 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2.65907 -0.00047 -0.00048 -0.00028 -0.00076 2.65831 R45 2.69477 -0.00037 0.00022 -0.00023 -0.00001 2.69476 R46 2.64180 0.00003 -0.00054 0.00038 -0.00016 2.64164 R47 2.85019 0.00015 -0.00030 0.00053 0.00022 2.85041 R48 2.05247 -0.00003 0.00011 -0.00012 -0.00001 2.05245 R49 2.63197 0.00017 0.00012 0.00015 0.00027 2.63225 R50 2.05165 -0.00001 0.00005 -0.00006 -0.00000 2.05164 R51 2.62943 0.00001 -0.00038 0.00019 -0.00019 2.62923 R52 2.05293 -0.00001 0.00005 -0.00003 0.00002 2.05295 R53 2.64386 0.00007 0.00028 0.00001 0.00029 2.64414 R54 2.84644 0.00036 -0.00072 0.00038 -0.00034 2.84610 R55 2.06324 -0.00012 -0.00038 0.00012 -0.00026 2.06298 R56 2.06497 -0.00005 0.00027 -0.00025 0.00001 2.06498 R57 2.06960 -0.00007 0.00035 -0.00015 0.00019 2.06980 R58 2.06577 0.00007 0.00001 0.00002 0.00003 2.06581 R59 2.05782 0.00004 0.00003 -0.00022 -0.00019 2.05763 R60 2.06852 0.00014 -0.00002 0.00001 -0.00001 2.06851 R61 2.54964 -0.00047 0.00084 -0.00268 -0.00187 2.54777 R62 2.52636 0.00027 -0.00019 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0.00252 -0.00215 -3.13632 D67 3.14052 0.00005 0.00025 0.00205 0.00231 -3.14035 D68 0.00161 -0.00009 -0.00186 0.00093 -0.00093 0.00068 D69 -3.12060 -0.00010 0.00584 -0.00425 0.00160 -3.11901 D70 -0.00238 -0.00008 0.00458 -0.00496 -0.00037 -0.00275 D71 0.01806 0.00005 0.00816 -0.00303 0.00513 0.02319 D72 3.13629 0.00008 0.00690 -0.00374 0.00316 3.13945 D73 0.78577 0.00031 -0.00935 -0.00373 -0.01310 0.77267 D74 -1.48394 -0.00019 -0.00520 -0.02448 -0.02966 -1.51360 D75 -2.35302 0.00016 -0.01156 -0.00489 -0.01648 -2.36950 D76 1.66045 -0.00033 -0.00741 -0.02565 -0.03303 1.62741 D77 -2.34551 0.00027 -0.00598 0.00980 0.00381 -2.34170 D78 1.86558 0.00039 -0.00716 0.01126 0.00409 1.86967 D79 -0.25658 0.00044 -0.00605 0.00981 0.00375 -0.25282 D80 0.78957 -0.00024 -0.00172 0.00732 0.00561 0.79518 D81 -1.28253 -0.00012 -0.00290 0.00879 0.00589 -1.27664 D82 2.87850 -0.00007 -0.00178 0.00733 0.00556 2.88406 D83 -3.07816 -0.00034 0.00099 0.00008 0.00111 -3.07705 D84 -0.70819 0.00033 0.00284 -0.00042 0.00244 -0.70575 D85 0.06897 0.00009 -0.00263 0.00219 -0.00042 0.06855 D86 2.43894 0.00076 -0.00078 0.00169 0.00091 2.43985 D87 3.07674 0.00036 -0.00112 -0.00008 -0.00117 3.07557 D88 -0.13135 0.00019 0.00119 -0.00285 -0.00160 -0.13295 D89 -0.07050 -0.00009 0.00261 -0.00222 0.00039 -0.07010 D90 3.00460 -0.00025 0.00491 -0.00499 -0.00004 3.00456 D91 0.98469 -0.00015 -0.00610 0.00379 -0.00231 0.98237 D92 -1.16688 -0.00008 -0.00598 0.00351 -0.00247 -1.16936 D93 3.04316 -0.00013 -0.00587 0.00332 -0.00255 3.04061 D94 3.08393 0.00005 -0.00536 0.00122 -0.00415 3.07978 D95 0.93235 0.00012 -0.00525 0.00094 -0.00430 0.92805 D96 -1.14079 0.00007 -0.00513 0.00075 -0.00438 -1.14517 D97 -1.14558 0.00006 -0.00580 0.00251 -0.00329 -1.14887 D98 2.98604 0.00013 -0.00569 0.00224 -0.00345 2.98259 D99 0.91289 0.00008 -0.00557 0.00205 -0.00353 0.90937 D100 -3.12278 0.00000 -0.00215 -0.00014 -0.00229 -3.12507 D101 1.09617 0.00005 -0.00231 -0.00044 -0.00275 1.09342 D102 -1.04844 0.00001 -0.00253 0.00029 -0.00224 -1.05067 D103 1.05277 0.00016 -0.00298 0.00202 -0.00096 1.05181 D104 -1.01147 0.00021 -0.00314 0.00172 -0.00142 -1.01289 D105 3.12712 0.00017 -0.00336 0.00245 -0.00091 3.12621 D106 -0.97908 -0.00017 -0.00304 0.00168 -0.00136 -0.98044 D107 -3.04332 -0.00012 -0.00320 0.00138 -0.00182 -3.04514 D108 1.09526 -0.00016 -0.00342 0.00211 -0.00131 1.09396 D109 1.29007 0.00004 0.00380 -0.00397 -0.00017 1.28989 D110 -0.84846 0.00010 0.00371 -0.00443 -0.00072 -0.84918 D111 -2.91504 0.00010 0.00330 -0.00365 -0.00034 -2.91538 D112 -2.87020 -0.00013 0.00389 -0.00445 -0.00057 -2.87077 D113 1.27446 -0.00007 0.00380 -0.00491 -0.00111 1.27334 D114 -0.79212 -0.00008 0.00339 -0.00413 -0.00074 -0.79285 D115 -0.83865 -0.00016 0.00444 -0.00376 0.00068 -0.83797 D116 -2.97718 -0.00010 0.00435 -0.00422 0.00013 -2.97704 D117 1.23944 -0.00010 0.00394 -0.00343 0.00051 1.23995 D118 0.07995 0.00006 -0.00179 0.00138 -0.00041 0.07954 D119 -3.00923 0.00017 -0.00166 0.00174 0.00009 -3.00915 D120 3.13091 -0.00005 -0.00024 -0.00174 -0.00198 3.12893 D121 0.04172 0.00006 -0.00011 -0.00137 -0.00148 0.04024 D122 -0.07733 -0.00001 0.00187 -0.00089 0.00098 -0.07635 D123 3.04869 0.00003 0.00387 -0.00386 0.00001 3.04871 D124 -3.12609 0.00000 0.00043 0.00220 0.00262 -3.12346 D125 -0.00006 0.00004 0.00243 -0.00077 0.00166 0.00160 D126 -1.53381 0.00023 -0.00070 0.00636 0.00565 -1.52816 D127 1.70553 0.00047 -0.00413 0.01030 0.00618 1.71170 D128 1.51802 0.00018 0.00072 0.00337 0.00408 1.52210 D129 -1.52583 0.00043 -0.00271 0.00731 0.00460 -1.52123 D130 3.12446 0.00002 -0.00057 0.00027 -0.00030 3.12417 D131 -0.03013 -0.00006 0.00067 -0.00114 -0.00048 -0.03061 D132 -0.06877 -0.00008 -0.00070 -0.00007 -0.00077 -0.06955 D133 3.05982 -0.00015 0.00053 -0.00149 -0.00096 3.05887 D134 -0.85634 0.00004 0.02077 -0.00052 0.02026 -0.83608 D135 -2.97393 -0.00000 0.01970 -0.00063 0.01908 -2.95485 D136 1.22539 0.00002 0.02077 -0.00103 0.01973 1.24513 D137 2.33856 0.00016 0.02088 -0.00013 0.02075 2.35931 D138 0.22097 0.00012 0.01981 -0.00024 0.01957 0.24055 D139 -1.86289 0.00014 0.02087 -0.00064 0.02023 -1.84266 D140 3.13636 0.00004 -0.00078 0.00112 0.00034 3.13670 D141 -0.02043 0.00003 0.00033 0.00043 0.00077 -0.01966 D142 -0.01837 -0.00003 0.00047 -0.00031 0.00016 -0.01822 D143 3.10802 -0.00005 0.00159 -0.00100 0.00059 3.10861 D144 -3.11646 -0.00001 -0.00122 0.00082 -0.00041 -3.11687 D145 0.02310 0.00003 -0.00026 0.00010 -0.00017 0.02293 D146 0.00993 -0.00003 -0.00011 0.00013 0.00002 0.00996 D147 -3.13369 0.00001 0.00085 -0.00059 0.00026 -3.13343 D148 0.02500 -0.00004 -0.00078 0.00010 -0.00069 0.02431 D149 -3.10148 -0.00007 -0.00275 0.00301 0.00026 -3.10122 D150 -3.11860 -0.00000 0.00016 -0.00061 -0.00045 -3.11905 D151 0.03811 -0.00003 -0.00181 0.00230 0.00049 0.03860 D152 2.49903 -0.00008 -0.01043 0.00989 -0.00054 2.49849 D153 0.38588 -0.00000 -0.01111 0.01067 -0.00044 0.38544 D154 -1.70068 -0.00001 -0.01029 0.01048 0.00020 -1.70048 D155 -0.65833 -0.00004 -0.00839 0.00688 -0.00151 -0.65984 D156 -2.77148 0.00003 -0.00907 0.00766 -0.00141 -2.77289 D157 1.42515 0.00002 -0.00824 0.00747 -0.00078 1.42438 D158 0.14287 0.00010 0.00209 -0.00371 -0.00164 0.14123 D159 2.74763 0.00097 -0.00436 0.01391 0.00964 2.75727 D160 -2.96328 0.00000 0.00003 0.00503 0.00501 -2.95827 D161 -0.35853 0.00087 -0.00642 0.02265 0.01630 -0.34223 D162 -0.14361 -0.00011 -0.00219 0.00384 0.00167 -0.14194 D163 -3.06085 -0.00024 -0.00093 0.00887 0.00791 -3.05294 D164 2.96082 -0.00002 0.00000 -0.00541 -0.00538 2.95544 D165 0.04357 -0.00015 0.00126 -0.00037 0.00086 0.04443 D166 1.24968 0.00002 -0.01071 0.00369 -0.00702 1.24266 D167 -0.79028 0.00014 -0.01116 0.00547 -0.00569 -0.79597 D168 -2.91903 0.00012 -0.01117 0.00405 -0.00712 -2.92615 D169 -1.85048 -0.00010 -0.01313 0.01392 0.00079 -1.84969 D170 2.39274 0.00003 -0.01359 0.01571 0.00212 2.39486 D171 0.26400 0.00000 -0.01359 0.01429 0.00069 0.26468 D172 1.28761 -0.00009 0.00272 -0.00204 0.00067 1.28828 D173 -1.78143 -0.00021 0.00362 -0.00091 0.00269 -1.77873 D174 -2.21937 -0.00013 0.00081 -0.01000 -0.00918 -2.22855 D175 0.99477 -0.00024 0.00171 -0.00887 -0.00716 0.98761 D176 -0.06227 0.00011 -0.00498 0.00543 0.00045 -0.06182 D177 3.11457 0.00014 -0.00364 0.00704 0.00339 3.11797 D178 3.00680 0.00019 -0.00588 0.00435 -0.00152 3.00528 D179 -0.09954 0.00022 -0.00454 0.00596 0.00142 -0.09812 D180 -3.11686 -0.00008 0.00302 -0.00638 -0.00336 -3.12022 D181 0.07920 -0.00023 0.00452 -0.00857 -0.00404 0.07516 D182 0.09945 -0.00020 0.00396 -0.00521 -0.00125 0.09820 D183 -2.98766 -0.00035 0.00546 -0.00740 -0.00194 -2.98961 D184 2.79412 0.00007 0.01224 -0.00034 0.01190 2.80602 D185 0.68707 0.00005 0.01171 0.00009 0.01180 0.69887 D186 -1.40571 0.00013 0.01142 0.00171 0.01312 -1.39259 D187 -0.38330 0.00003 0.01089 -0.00198 0.00892 -0.37438 D188 -2.49034 0.00001 0.01036 -0.00154 0.00881 -2.48153 D189 1.70005 0.00009 0.01007 0.00007 0.01014 1.71020 D190 -3.11569 -0.00004 0.00132 -0.00136 -0.00003 -3.11572 D191 0.03056 -0.00007 0.00173 -0.00194 -0.00020 0.03036 D192 0.06084 -0.00002 0.00261 0.00028 0.00290 0.06374 D193 -3.07610 -0.00005 0.00302 -0.00030 0.00273 -3.07337 D194 -3.13565 0.00002 0.00081 -0.00092 -0.00011 -3.13576 D195 0.03639 -0.00010 0.00158 -0.00273 -0.00115 0.03524 D196 0.01065 -0.00002 0.00122 -0.00150 -0.00028 0.01037 D197 -3.10049 -0.00013 0.00199 -0.00332 -0.00132 -3.10181 D198 3.08348 0.00013 -0.00187 0.00286 0.00099 3.08447 D199 -0.03616 0.00010 -0.00218 0.00352 0.00134 -0.03482 D200 -0.02765 0.00002 -0.00109 0.00103 -0.00006 -0.02771 D201 3.13589 -0.00001 -0.00140 0.00169 0.00029 3.13618 D202 -0.03093 0.00005 -0.00054 0.00038 -0.00016 -0.03108 D203 3.05868 0.00016 -0.00197 0.00248 0.00051 3.05919 D204 3.13233 0.00002 -0.00084 0.00103 0.00019 3.13252 D205 -0.06125 0.00013 -0.00228 0.00314 0.00086 -0.06039 D206 -1.76141 0.00021 0.00053 0.00703 0.00756 -1.75384 D207 2.44963 0.00015 0.00089 0.00660 0.00750 2.45713 D208 0.37101 0.00006 0.00114 0.00611 0.00725 0.37826 D209 1.43488 0.00007 0.00205 0.00482 0.00687 1.44175 D210 -0.63727 0.00001 0.00241 0.00439 0.00681 -0.63046 D211 -2.71589 -0.00008 0.00266 0.00390 0.00655 -2.70933 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.097244 0.001800 NO RMS Displacement 0.020767 0.001200 NO Predicted change in Energy=-4.934985D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:40:16 2023, MaxMem= 1073741824 cpu: 1.7 elap: 0.3 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.44D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.284629 -0.206339 -0.932137 2 13 0 2.790991 0.106704 0.787351 3 6 0 -1.216345 2.545983 -0.192792 4 6 0 -2.392599 3.278616 -0.237280 5 1 0 -3.326066 2.759234 -0.059827 6 6 0 -2.419548 4.655057 -0.520296 7 1 0 -3.367558 5.182392 -0.538407 8 6 0 -1.241940 5.304728 -0.782801 9 1 0 -1.228234 6.367044 -1.006334 10 6 0 -0.009823 4.602070 -0.777989 11 6 0 1.178353 5.324903 -1.054694 12 1 0 1.095879 6.386493 -1.267320 13 6 0 2.398532 4.700732 -1.050515 14 1 0 3.310261 5.250524 -1.259678 15 6 0 2.462475 3.323489 -0.773491 16 1 0 3.423393 2.822626 -0.770711 17 6 0 1.332531 2.571656 -0.494964 18 6 0 0.035517 3.185775 -0.487278 19 6 0 -2.020291 0.732540 1.219952 20 6 0 -1.913622 1.391367 2.608482 21 6 0 -1.723679 0.321488 3.710337 22 1 0 -0.854671 -0.307623 3.519169 23 1 0 -2.601490 -0.309102 3.832930 24 1 0 -1.550182 0.844298 4.654973 25 6 0 -3.214196 2.162397 2.927879 26 1 0 -3.101301 2.631786 3.910027 27 1 0 -4.074248 1.492616 2.976666 28 1 0 -3.412292 2.951002 2.199794 29 6 0 -0.712615 2.356054 2.687667 30 1 0 -0.883632 3.283883 2.144113 31 1 0 0.198866 1.890741 2.309092 32 1 0 -0.545265 2.611381 3.737329 33 6 0 -3.510316 -1.235168 1.724129 34 6 0 -4.898035 -1.018695 1.842972 35 6 0 -5.641968 -1.899508 2.633446 36 1 0 -6.709295 -1.732136 2.744970 37 6 0 -5.036791 -2.986678 3.259592 38 1 0 -5.627396 -3.659230 3.874058 39 6 0 -3.676508 -3.217672 3.080503 40 1 0 -3.204694 -4.077303 3.548089 41 6 0 -2.892745 -2.359658 2.301178 42 6 0 -5.590534 0.088699 1.088441 43 1 0 -5.075646 1.047588 1.173257 44 1 0 -6.614043 0.218582 1.448497 45 1 0 -5.640318 -0.142707 0.019034 46 6 0 -1.435143 -2.674228 2.089643 47 1 0 -0.986996 -3.088564 2.996578 48 1 0 -0.853113 -1.800453 1.800934 49 1 0 -1.320287 -3.413962 1.291041 50 6 0 1.625549 0.281462 -1.222986 51 53 0 -3.900615 0.830569 -2.561200 52 53 0 -1.270783 -2.305117 -1.861729 53 53 0 2.102313 -0.691734 3.060865 54 53 0 5.205277 0.818606 0.670574 55 7 0 -1.359563 1.154386 0.101878 56 7 0 -2.761874 -0.341143 0.903130 57 7 0 1.565051 1.189677 -0.228409 58 7 0 2.299698 -0.803169 -0.825257 59 6 0 1.052590 0.530609 -2.579079 60 1 0 1.670837 1.269298 -3.097030 61 1 0 0.054307 0.962113 -2.486190 62 1 0 1.009304 -0.386813 -3.162427 63 6 0 2.656588 -1.923991 -1.619795 64 6 0 2.309315 -3.206755 -1.146016 65 6 0 1.654209 -3.388041 0.196423 66 6 0 2.627300 -4.317060 -1.928462 67 1 0 2.340085 -5.304420 -1.578975 68 6 0 3.306478 -4.174053 -3.137107 69 1 0 3.541973 -5.047407 -3.737377 70 6 0 3.711157 -2.911162 -3.551933 71 1 0 4.287230 -2.798330 -4.466212 72 6 0 3.414428 -1.767490 -2.798901 73 6 0 3.975490 -0.439349 -3.249001 74 1 0 3.368572 0.024530 -4.034516 75 1 0 4.976181 -0.584904 -3.664520 76 1 0 4.066386 0.270214 -2.424436 77 1 0 1.158540 -4.359995 0.257969 78 1 0 0.911876 -2.616361 0.393435 79 1 0 2.396026 -3.341881 1.002213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544118 0.0336612 0.0329614 Leave Link 202 at Sun Oct 29 10:40:16 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5606.6313230349 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2645373734 Hartrees. Nuclear repulsion after empirical dispersion term = 5606.3667856616 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:40:16 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30013 LenP2D= 87627. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 783 786 787 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:40:19 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:40:19 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 0.004867 -0.002764 0.001210 Ang= 0.66 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97853480318 Leave Link 401 at Sun Oct 29 10:40:28 2023, MaxMem= 1073741824 cpu: 69.8 elap: 8.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28486026630 DIIS: error= 8.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28486026630 IErMin= 1 ErrMin= 8.60D-04 ErrMax= 8.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-04 BMatP= 6.46D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=8.48D-03 OVMax= 5.84D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.65D-04 CP: 1.00D+00 E= -2029.28601268444 Delta-E= -0.001152418139 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28601268444 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-06 BMatP= 6.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.697D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=6.27D-04 DE=-1.15D-03 OVMax= 1.42D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.02D+00 E= -2029.28602518146 Delta-E= -0.000012497021 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28602518146 IErMin= 3 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 7.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.626D+00 0.419D+00 Coeff: -0.451D-01 0.626D+00 0.419D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.78D-04 DE=-1.25D-05 OVMax= 1.22D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2029.28622801476 Delta-E= -0.000202833302 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28622801476 IErMin= 1 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-05 BMatP= 3.46D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.78D-04 DE=-2.03D-04 OVMax= 1.46D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28625351628 Delta-E= -0.000025501520 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28625351628 IErMin= 2 ErrMin= 9.97D-05 ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 3.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D+00 0.761D+00 Coeff: 0.239D+00 0.761D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.15D-03 DE=-2.55D-05 OVMax= 2.80D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.00D+00 E= -2029.28623406132 Delta-E= 0.000019454964 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28625351628 IErMin= 2 ErrMin= 9.97D-05 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 8.78D-06 IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01 Coeff-Com: -0.391D-02 0.643D+00 0.361D+00 Coeff-En: 0.000D+00 0.693D+00 0.307D+00 Coeff: -0.167D-02 0.671D+00 0.330D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=6.27D-04 DE= 1.95D-05 OVMax= 1.58D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 1.01D+00 4.43D-01 E= -2029.28626201800 Delta-E= -0.000027956685 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28626201800 IErMin= 4 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-07 BMatP= 8.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.438D+00 0.204D+00 0.363D+00 Coeff: -0.418D-02 0.438D+00 0.204D+00 0.363D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.08D-04 DE=-2.80D-05 OVMax= 2.36D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 1.01D+00 3.65D-01 4.85D-01 E= -2029.28626254525 Delta-E= -0.000000527244 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28626254525 IErMin= 5 ErrMin= 7.17D-07 ErrMax= 7.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 5.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.184D+00 0.838D-01 0.173D+00 0.560D+00 Coeff: -0.183D-02 0.184D+00 0.838D-01 0.173D+00 0.560D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.32D-08 MaxDP=7.51D-06 DE=-5.27D-07 OVMax= 1.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.65D-08 CP: 1.00D+00 1.01D+00 3.65D-01 4.96D-01 8.92D-01 E= -2029.28626254621 Delta-E= -0.000000000967 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28626254621 IErMin= 6 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-03 0.594D-01 0.263D-01 0.628D-01 0.378D+00 0.474D+00 Coeff: -0.614D-03 0.594D-01 0.263D-01 0.628D-01 0.378D+00 0.474D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=3.36D-06 DE=-9.67D-10 OVMax= 7.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.01D+00 3.65D-01 5.00D-01 9.17D-01 CP: 7.11D-01 E= -2029.28626254657 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28626254657 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.157D-03-0.247D-03 0.341D-02 0.112D+00 0.253D+00 Coeff-Com: 0.631D+00 Coeff: -0.144D-04 0.157D-03-0.247D-03 0.341D-02 0.112D+00 0.253D+00 Coeff: 0.631D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.09D-06 DE=-3.55D-10 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.02D-09 CP: 1.00D+00 1.01D+00 3.65D-01 5.00D-01 9.28D-01 CP: 7.28D-01 6.55D-01 E= -2029.28626254655 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2029.28626254657 IErMin= 8 ErrMin= 5.12D-08 ErrMax= 5.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-04-0.455D-02-0.218D-02-0.299D-02 0.395D-01 0.115D+00 Coeff-Com: 0.381D+00 0.474D+00 Coeff: 0.390D-04-0.455D-02-0.218D-02-0.299D-02 0.395D-01 0.115D+00 Coeff: 0.381D+00 0.474D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=2.43D-07 DE= 2.00D-11 OVMax= 5.62D-07 SCF Done: E(RB3LYP) = -2029.28626255 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0225 KE= 1.984615074023D+03 PE=-1.592834598591D+04 EE= 6.308077863675D+03 Leave Link 502 at Sun Oct 29 10:44:15 2023, MaxMem= 1073741824 cpu: 1810.7 elap: 226.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30013 LenP2D= 87627. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:44:17 2023, MaxMem= 1073741824 cpu: 16.7 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:44:17 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:45:52 2023, MaxMem= 1073741824 cpu: 757.5 elap: 94.8 (Enter /opt/g16/l716.exe) Dipole =-9.81603913D-01 1.14924306D+00 1.92584650D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000042433 0.000089433 0.000206262 2 13 0.000027599 0.000536588 0.000096351 3 6 0.000083101 0.000038950 0.000087718 4 6 0.000105751 0.000003019 -0.000206345 5 1 -0.000044464 0.000012379 0.000064000 6 6 0.000027870 0.000105217 0.000000476 7 1 0.000003464 -0.000016637 0.000005808 8 6 0.000128774 -0.000012065 0.000066274 9 1 -0.000019060 -0.000010669 -0.000042624 10 6 -0.000074411 -0.000055634 -0.000032654 11 6 0.000075146 0.000080981 0.000023856 12 1 0.000010953 -0.000021101 0.000003541 13 6 -0.000060146 -0.000082539 -0.000033359 14 1 -0.000017395 -0.000024767 0.000007309 15 6 0.000000622 0.000047749 0.000044945 16 1 -0.000049811 -0.000021437 -0.000057751 17 6 0.000368790 -0.000216547 0.000298433 18 6 -0.000051912 0.000029548 -0.000051906 19 6 0.000792654 0.000095074 0.000415289 20 6 -0.000289936 -0.000187908 -0.000174970 21 6 -0.000037107 0.000013939 0.000072889 22 1 0.000067282 0.000102785 -0.000015248 23 1 -0.000004926 -0.000119964 0.000064079 24 1 0.000051833 -0.000046449 -0.000002808 25 6 0.000050554 0.000002333 -0.000111964 26 1 0.000035686 0.000028811 -0.000010122 27 1 -0.000071827 -0.000060351 -0.000086400 28 1 -0.000016060 -0.000024694 -0.000058849 29 6 0.000065249 -0.000019247 0.000089509 30 1 -0.000036225 0.000073635 0.000140759 31 1 0.000022825 -0.000047781 -0.000037040 32 1 -0.000017809 0.000051211 0.000028560 33 6 0.000217351 0.000223551 -0.000021060 34 6 -0.000025131 0.000169717 -0.000029614 35 6 0.000057037 -0.000037072 0.000032991 36 1 -0.000019590 0.000009493 0.000014384 37 6 0.000033620 -0.000016514 -0.000003133 38 1 -0.000004244 0.000007309 0.000025114 39 6 0.000103882 0.000014048 0.000057551 40 1 -0.000051158 0.000037931 0.000014282 41 6 0.000107870 -0.000040350 -0.000075409 42 6 0.000172510 -0.000089277 0.000158732 43 1 -0.000007383 -0.000034000 0.000116371 44 1 -0.000046544 0.000017621 -0.000059865 45 1 0.000055577 0.000027454 -0.000050422 46 6 -0.000197723 0.000170698 0.000132542 47 1 -0.000028213 0.000002609 -0.000058708 48 1 -0.000130860 0.000008978 0.000038797 49 1 -0.000163957 -0.000076964 0.000022719 50 6 -0.000007942 0.000387564 0.000350266 51 53 -0.000004247 0.000039897 0.000135105 52 53 0.000056543 0.000129454 -0.000307811 53 53 0.000167481 -0.000135142 0.000301720 54 53 -0.000057141 -0.000087626 -0.000062276 55 7 -0.000743124 -0.000376325 0.000184753 56 7 -0.000468991 -0.000181914 -0.000873734 57 7 -0.000526374 0.000086434 -0.000638052 58 7 0.000273470 -0.000409123 -0.000219942 59 6 -0.000189452 -0.000419323 0.000209635 60 1 -0.000031644 0.000139191 -0.000150690 61 1 0.000151790 0.000056662 -0.000053313 62 1 0.000167786 0.000060723 0.000000826 63 6 -0.000334581 0.000112964 0.000015090 64 6 -0.000028434 -0.000005257 -0.000027375 65 6 0.000202718 -0.000269487 0.000269025 66 6 -0.000018582 0.000003225 0.000005054 67 1 0.000019527 0.000004051 -0.000008633 68 6 0.000046103 0.000024811 -0.000011755 69 1 -0.000027095 0.000009253 0.000000854 70 6 -0.000004905 -0.000029896 0.000006058 71 1 0.000007602 -0.000004226 -0.000012258 72 6 -0.000025875 0.000003451 0.000009841 73 6 -0.000043600 0.000014287 0.000011966 74 1 0.000138055 -0.000035335 -0.000000402 75 1 0.000036249 0.000016462 0.000019545 76 1 0.000015149 0.000022033 -0.000074624 77 1 -0.000072571 0.000002353 -0.000086912 78 1 0.000091284 0.000084018 -0.000023513 79 1 0.000053129 0.000017727 -0.000077739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873734 RMS 0.000163259 Leave Link 716 at Sun Oct 29 10:45:52 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305950 RMS 0.000204727 Search for a local minimum. Step number 68 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20473D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 DE= -3.98D-05 DEPred=-4.93D-05 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 1.3345D+00 2.8212D-01 Trust test= 8.07D-01 RLast= 9.40D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 ITU= 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00104 0.00150 0.00214 0.00269 0.00327 Eigenvalues --- 0.00377 0.00420 0.00604 0.00776 0.00878 Eigenvalues --- 0.01106 0.01316 0.01483 0.01519 0.01554 Eigenvalues --- 0.01584 0.01587 0.01648 0.01713 0.01767 Eigenvalues --- 0.01803 0.01864 0.01900 0.01927 0.01953 Eigenvalues --- 0.01976 0.02005 0.02022 0.02037 0.02065 Eigenvalues --- 0.02086 0.02103 0.02105 0.02106 0.02126 Eigenvalues --- 0.02137 0.02140 0.02153 0.02154 0.02155 Eigenvalues --- 0.02173 0.02247 0.02268 0.02316 0.02559 Eigenvalues --- 0.02596 0.02855 0.03176 0.03442 0.04111 Eigenvalues --- 0.04468 0.04632 0.05225 0.05254 0.05273 Eigenvalues --- 0.05298 0.05732 0.05767 0.05817 0.05834 Eigenvalues --- 0.06225 0.06244 0.06701 0.06974 0.07082 Eigenvalues --- 0.07163 0.07224 0.07331 0.07359 0.07409 Eigenvalues --- 0.07475 0.07538 0.07852 0.08398 0.08550 Eigenvalues --- 0.08748 0.08885 0.09010 0.09365 0.10690 Eigenvalues --- 0.11876 0.12365 0.13765 0.14058 0.14921 Eigenvalues --- 0.15364 0.15714 0.15755 0.15802 0.15906 Eigenvalues --- 0.15955 0.15979 0.15986 0.15994 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16013 0.16014 0.16019 0.16025 0.16035 Eigenvalues --- 0.16049 0.16054 0.16079 0.16104 0.16113 Eigenvalues --- 0.16133 0.16169 0.16197 0.16280 0.16371 Eigenvalues --- 0.16670 0.16804 0.17033 0.18774 0.19005 Eigenvalues --- 0.19659 0.20507 0.21582 0.22070 0.22114 Eigenvalues --- 0.22185 0.22308 0.23288 0.23448 0.23541 Eigenvalues --- 0.23740 0.24099 0.24362 0.24617 0.24822 Eigenvalues --- 0.24980 0.25051 0.25281 0.25346 0.25673 Eigenvalues --- 0.26097 0.26417 0.27813 0.28440 0.28949 Eigenvalues --- 0.29321 0.30157 0.31734 0.31910 0.32279 Eigenvalues --- 0.32666 0.32838 0.32955 0.32993 0.33143 Eigenvalues --- 0.33265 0.33366 0.33484 0.33515 0.33608 Eigenvalues --- 0.33690 0.33803 0.33832 0.33879 0.33948 Eigenvalues --- 0.33980 0.34006 0.34016 0.34034 0.34047 Eigenvalues --- 0.34061 0.34069 0.34164 0.34236 0.34611 Eigenvalues --- 0.34735 0.34795 0.34815 0.34819 0.34824 Eigenvalues --- 0.34836 0.34947 0.34960 0.34981 0.35020 Eigenvalues --- 0.35068 0.35111 0.35254 0.35405 0.35659 Eigenvalues --- 0.36314 0.36877 0.37648 0.38367 0.39693 Eigenvalues --- 0.39806 0.40245 0.40364 0.40716 0.41220 Eigenvalues --- 0.41509 0.41817 0.42131 0.42480 0.42581 Eigenvalues --- 0.42858 0.42970 0.43752 0.44857 0.45220 Eigenvalues --- 0.45329 0.45437 0.45709 0.45950 0.46280 Eigenvalues --- 0.46450 0.46624 0.48817 0.49878 0.50055 Eigenvalues --- 0.51816 0.60762 0.65704 0.77880 0.90696 Eigenvalues --- 3.77582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 RFO step: Lambda=-4.91295160D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -3.98D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4088021557D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.92D-04 Info= 0 Equed=N FErr= 1.74D-13 BErr= 5.89D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.50625 -0.10149 -0.41295 0.19271 -0.20397 RFO-DIIS coefs: 0.18739 -0.16794 Iteration 1 RMS(Cart)= 0.01450371 RMS(Int)= 0.00006423 Iteration 2 RMS(Cart)= 0.00008728 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001767 ITry= 1 IFail=0 DXMaxC= 6.97D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75837 0.00012 -0.00039 0.00050 0.00010 4.75848 R2 4.74201 -0.00024 0.00024 -0.00171 -0.00147 4.74053 R3 3.67235 -0.00022 0.00203 -0.00061 0.00142 3.67376 R4 3.59254 0.00014 -0.00134 0.00128 -0.00007 3.59247 R5 4.73588 -0.00007 0.00049 -0.00101 -0.00052 4.73537 R6 4.76167 0.00004 -0.00098 0.00020 -0.00079 4.76088 R7 3.63866 -0.00031 -0.00104 0.00058 -0.00043 3.63822 R8 3.62007 -0.00010 -0.00051 0.00072 0.00018 3.62024 R9 2.62005 0.00002 -0.00025 0.00033 0.00008 2.62013 R10 2.71438 -0.00062 0.00053 -0.00065 -0.00011 2.71427 R11 2.70164 -0.00002 0.00044 0.00010 0.00055 2.70218 R12 2.04633 -0.00003 -0.00008 0.00010 0.00001 2.04634 R13 2.65600 0.00025 0.00002 0.00009 0.00011 2.65611 R14 2.05027 -0.00000 -0.00003 0.00002 -0.00001 2.05026 R15 2.58951 0.00025 -0.00021 0.00021 0.00000 2.58951 R16 2.05161 -0.00001 -0.00002 0.00000 -0.00001 2.05160 R17 2.68039 0.00019 0.00005 0.00008 0.00014 2.68053 R18 2.67969 0.00008 -0.00015 0.00021 0.00006 2.67976 R19 2.73355 -0.00043 0.00013 -0.00036 -0.00023 2.73332 R20 2.05189 -0.00002 -0.00002 -0.00000 -0.00003 2.05186 R21 2.58999 0.00039 -0.00008 0.00019 0.00012 2.59011 R22 2.05039 -0.00000 -0.00003 0.00003 -0.00001 2.05038 R23 2.65749 0.00016 -0.00018 0.00022 0.00004 2.65753 R24 2.04775 0.00006 -0.00014 0.00008 -0.00007 2.04768 R25 2.61821 -0.00005 -0.00007 -0.00015 -0.00022 2.61799 R26 2.71190 -0.00060 0.00034 -0.00034 0.00000 2.71191 R27 2.69575 -0.00016 -0.00072 -0.00001 -0.00073 2.69502 R28 2.91131 -0.00000 -0.00031 0.00004 -0.00028 2.91103 R29 2.58043 0.00014 0.00007 0.00074 0.00082 2.58126 R30 2.53753 -0.00058 -0.00021 -0.00039 -0.00059 2.53694 R31 2.92438 -0.00003 -0.00050 0.00053 0.00002 2.92440 R32 2.92022 -0.00001 0.00031 -0.00026 0.00005 2.92027 R33 2.91490 -0.00007 -0.00027 -0.00011 -0.00038 2.91452 R34 2.05928 -0.00011 0.00006 -0.00023 -0.00017 2.05911 R35 2.05557 0.00008 -0.00006 0.00002 -0.00005 2.05553 R36 2.06644 -0.00000 0.00001 -0.00001 0.00000 2.06644 R37 2.06809 0.00002 -0.00003 0.00006 0.00004 2.06813 R38 2.06203 -0.00004 -0.00006 0.00007 0.00001 2.06204 R39 2.06253 -0.00005 0.00005 0.00007 0.00011 2.06264 R40 2.05760 0.00012 -0.00008 0.00019 0.00011 2.05771 R41 2.06199 -0.00001 0.00007 -0.00003 0.00005 2.06204 R42 2.06576 -0.00003 0.00005 -0.00006 -0.00001 2.06576 R43 2.66361 0.00018 -0.00026 0.00041 0.00015 2.66375 R44 2.65831 -0.00009 -0.00020 -0.00015 -0.00035 2.65796 R45 2.69476 -0.00033 -0.00006 -0.00036 -0.00042 2.69434 R46 2.64164 0.00005 -0.00016 0.00002 -0.00014 2.64150 R47 2.85041 0.00008 0.00016 -0.00005 0.00011 2.85052 R48 2.05245 -0.00002 -0.00003 -0.00000 -0.00003 2.05242 R49 2.63225 0.00006 0.00021 0.00003 0.00024 2.63249 R50 2.05164 -0.00001 -0.00002 -0.00001 -0.00003 2.05162 R51 2.62923 0.00007 -0.00019 0.00012 -0.00007 2.62916 R52 2.05295 -0.00002 0.00000 -0.00001 -0.00001 2.05294 R53 2.64414 -0.00002 0.00024 -0.00003 0.00021 2.64435 R54 2.84610 0.00048 -0.00012 0.00072 0.00060 2.84670 R55 2.06298 -0.00007 -0.00034 0.00006 -0.00029 2.06269 R56 2.06498 -0.00004 0.00003 -0.00009 -0.00007 2.06491 R57 2.06980 -0.00006 0.00038 -0.00001 0.00037 2.07016 R58 2.06581 0.00005 -0.00001 0.00017 0.00016 2.06597 R59 2.05763 0.00007 -0.00021 -0.00005 -0.00026 2.05736 R60 2.06851 0.00012 -0.00006 0.00021 0.00015 2.06866 R61 2.54777 0.00019 -0.00108 0.00064 -0.00042 2.54735 R62 2.52764 0.00014 0.00062 -0.00013 0.00048 2.52811 R63 2.82155 -0.00003 -0.00049 0.00046 -0.00003 2.82152 R64 2.68242 0.00001 -0.00011 0.00040 0.00029 2.68270 R65 2.06678 0.00010 0.00021 -0.00003 0.00018 2.06696 R66 2.06266 0.00015 -0.00007 0.00016 0.00008 2.06274 R67 2.05610 -0.00007 -0.00006 -0.00006 -0.00012 2.05598 R68 2.66616 0.00020 -0.00030 0.00027 -0.00002 2.66613 R69 2.66519 -0.00016 -0.00001 0.00016 0.00015 2.66533 R70 2.84350 0.00018 0.00007 0.00006 0.00013 2.84363 R71 2.63623 0.00000 0.00016 0.00003 0.00019 2.63641 R72 2.06506 -0.00005 -0.00008 -0.00015 -0.00023 2.06483 R73 2.05743 0.00013 -0.00029 0.00063 0.00035 2.05777 R74 2.07157 0.00005 0.00009 -0.00004 0.00006 2.07163 R75 2.05234 0.00000 -0.00002 -0.00004 -0.00006 2.05228 R76 2.63382 0.00003 -0.00029 0.00013 -0.00016 2.63366 R77 2.05149 0.00001 -0.00001 0.00003 0.00002 2.05150 R78 2.62579 -0.00001 0.00021 -0.00016 0.00005 2.62585 R79 2.05320 -0.00002 -0.00003 -0.00002 -0.00005 2.05315 R80 2.64770 -0.00003 -0.00023 0.00013 -0.00011 2.64759 R81 2.85426 -0.00004 -0.00017 0.00015 -0.00001 2.85425 R82 2.07058 0.00003 -0.00016 -0.00003 -0.00019 2.07039 R83 2.06597 -0.00003 -0.00005 -0.00012 -0.00017 2.06580 R84 2.06288 0.00008 0.00016 0.00024 0.00040 2.06327 A1 1.94340 0.00013 -0.00115 0.00186 0.00069 1.94409 A2 1.94056 0.00020 -0.00152 0.00151 -0.00001 1.94055 A3 2.08593 0.00024 0.00238 0.00038 0.00276 2.08870 A4 2.20238 -0.00033 0.00439 -0.00259 0.00180 2.20418 A5 1.98203 -0.00024 -0.00305 -0.00213 -0.00517 1.97686 A6 1.21908 -0.00006 -0.00017 -0.00007 -0.00024 1.21883 A7 1.97724 0.00022 0.00158 0.00028 0.00188 1.97912 A8 2.07464 -0.00025 -0.00594 0.00243 -0.00348 2.07116 A9 2.14346 -0.00047 -0.00103 -0.00384 -0.00492 2.13854 A10 2.01162 0.00023 0.00371 0.00015 0.00388 2.01550 A11 1.91868 0.00008 0.00117 0.00073 0.00193 1.92060 A12 1.22364 0.00013 0.00014 -0.00015 0.00003 1.22367 A13 2.09145 0.00007 -0.00028 0.00020 -0.00009 2.09136 A14 2.02192 0.00124 -0.00121 0.00117 -0.00005 2.02187 A15 2.16896 -0.00131 0.00155 -0.00128 0.00026 2.16922 A16 2.06306 0.00013 -0.00001 0.00011 0.00010 2.06316 A17 2.14150 -0.00027 0.00050 -0.00044 0.00006 2.14155 A18 2.07852 0.00014 -0.00047 0.00031 -0.00016 2.07836 A19 2.08991 -0.00003 -0.00007 0.00001 -0.00006 2.08985 A20 2.07876 0.00003 -0.00015 0.00008 -0.00007 2.07869 A21 2.11445 0.00000 0.00023 -0.00010 0.00013 2.11458 A22 2.11087 0.00004 0.00012 -0.00005 0.00007 2.11094 A23 2.10714 -0.00003 -0.00006 0.00009 0.00002 2.10716 A24 2.06515 -0.00001 -0.00005 -0.00004 -0.00009 2.06507 A25 2.06539 0.00057 -0.00067 0.00083 0.00016 2.06555 A26 2.10940 -0.00027 0.00026 -0.00031 -0.00006 2.10935 A27 2.10835 -0.00030 0.00041 -0.00052 -0.00011 2.10824 A28 2.06342 0.00003 -0.00004 -0.00000 -0.00004 2.06338 A29 2.10974 -0.00008 -0.00013 0.00003 -0.00010 2.10964 A30 2.11002 0.00005 0.00017 -0.00003 0.00014 2.11016 A31 2.11383 -0.00002 0.00017 -0.00009 0.00008 2.11391 A32 2.07955 0.00009 -0.00010 0.00030 0.00019 2.07974 A33 2.08980 -0.00008 -0.00006 -0.00021 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-0.00002 -0.00588 -0.00517 -0.01105 -2.78394 D157 1.42438 -0.00005 -0.00552 -0.00519 -0.01070 1.41367 D158 0.14123 -0.00000 0.00096 -0.00170 -0.00072 0.14051 D159 2.75727 0.00072 0.01018 -0.00229 0.00784 2.76511 D160 -2.95827 -0.00017 0.00348 -0.00370 -0.00019 -2.95847 D161 -0.34223 0.00055 0.01270 -0.00430 0.00837 -0.33387 D162 -0.14194 0.00001 -0.00094 0.00171 0.00075 -0.14119 D163 -3.05294 -0.00002 0.00360 0.00468 0.00835 -3.04459 D164 2.95544 0.00019 -0.00363 0.00382 0.00016 2.95560 D165 0.04443 0.00015 0.00092 0.00680 0.00777 0.05220 D166 1.24266 0.00002 -0.00425 0.00680 0.00254 1.24520 D167 -0.79597 0.00015 -0.00278 0.00603 0.00325 -0.79272 D168 -2.92615 0.00017 -0.00381 0.00616 0.00235 -2.92380 D169 -1.84969 -0.00018 -0.00128 0.00445 0.00318 -1.84651 D170 2.39486 -0.00004 0.00020 0.00369 0.00389 2.39875 D171 0.26468 -0.00002 -0.00083 0.00381 0.00299 0.26767 D172 1.28828 0.00009 0.00051 0.00467 0.00518 1.29347 D173 -1.77873 0.00003 0.00211 0.00389 0.00599 -1.77274 D174 -2.22855 0.00015 -0.00620 -0.00040 -0.00660 -2.23515 D175 0.98761 0.00009 -0.00461 -0.00118 -0.00579 0.98182 D176 -0.06182 0.00013 -0.00011 0.00200 0.00189 -0.05994 D177 3.11797 0.00007 0.00207 0.00031 0.00237 3.12034 D178 3.00528 0.00018 -0.00169 0.00278 0.00109 3.00637 D179 -0.09812 0.00011 0.00049 0.00108 0.00158 -0.09654 D180 -3.12022 -0.00002 -0.00221 -0.00029 -0.00250 -3.12272 D181 0.07516 -0.00007 -0.00207 -0.00147 -0.00354 0.07162 D182 0.09820 -0.00009 -0.00055 -0.00111 -0.00165 0.09654 D183 -2.98961 -0.00014 -0.00041 -0.00228 -0.00269 -2.99230 D184 2.80602 0.00003 0.00413 -0.00235 0.00178 2.80780 D185 0.69887 -0.00001 0.00421 -0.00290 0.00131 0.70018 D186 -1.39259 0.00001 0.00453 -0.00205 0.00248 -1.39010 D187 -0.37438 0.00009 0.00192 -0.00063 0.00129 -0.37310 D188 -2.48153 0.00005 0.00200 -0.00118 0.00082 -2.48071 D189 1.71020 0.00008 0.00232 -0.00033 0.00199 1.71219 D190 -3.11572 -0.00001 -0.00022 0.00058 0.00035 -3.11536 D191 0.03036 -0.00005 0.00010 -0.00048 -0.00039 0.02997 D192 0.06374 -0.00008 0.00194 -0.00110 0.00083 0.06457 D193 -3.07337 -0.00012 0.00226 -0.00216 0.00009 -3.07328 D194 -3.13576 0.00001 -0.00017 0.00003 -0.00014 -3.13590 D195 0.03524 -0.00003 -0.00063 -0.00006 -0.00069 0.03455 D196 0.01037 -0.00003 0.00016 -0.00105 -0.00088 0.00948 D197 -3.10181 -0.00007 -0.00031 -0.00113 -0.00144 -3.10325 D198 3.08447 0.00005 0.00033 0.00057 0.00091 3.08538 D199 -0.03482 0.00004 0.00059 0.00002 0.00061 -0.03421 D200 -0.02771 0.00001 -0.00014 0.00048 0.00034 -0.02736 D201 3.13618 0.00000 0.00012 -0.00007 0.00004 3.13623 D202 -0.03108 0.00002 -0.00001 0.00056 0.00055 -0.03054 D203 3.05919 0.00005 -0.00016 0.00168 0.00153 3.06072 D204 3.13252 0.00002 0.00024 0.00001 0.00026 3.13278 D205 -0.06039 0.00004 0.00009 0.00114 0.00124 -0.05916 D206 -1.75384 0.00010 0.01063 0.00089 0.01152 -1.74233 D207 2.45713 0.00007 0.01030 0.00074 0.01104 2.46817 D208 0.37826 0.00002 0.01002 0.00067 0.01068 0.38894 D209 1.44175 0.00006 0.01077 -0.00030 0.01048 1.45223 D210 -0.63046 0.00003 0.01045 -0.00045 0.01000 -0.62046 D211 -2.70933 -0.00002 0.01016 -0.00052 0.00964 -2.69969 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.069686 0.001800 NO RMS Displacement 0.014503 0.001200 NO Predicted change in Energy=-2.240826D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:45:52 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.61D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.282534 -0.205914 -0.928060 2 13 0 2.798394 0.109277 0.781029 3 6 0 -1.212374 2.548760 -0.196687 4 6 0 -2.389848 3.279438 -0.242297 5 1 0 -3.322606 2.758732 -0.064958 6 6 0 -2.419002 4.655701 -0.526248 7 1 0 -3.368012 5.181157 -0.546108 8 6 0 -1.242154 5.307445 -0.787027 9 1 0 -1.229908 6.369791 -1.010460 10 6 0 -0.008607 4.607181 -0.779266 11 6 0 1.179118 5.332497 -1.051544 12 1 0 1.095187 6.393885 -1.264544 13 6 0 2.400568 4.710729 -1.042713 14 1 0 3.312029 5.262262 -1.248405 15 6 0 2.466402 3.333468 -0.766104 16 1 0 3.428156 2.834304 -0.761182 17 6 0 1.336951 2.579466 -0.492055 18 6 0 0.038707 3.191024 -0.488811 19 6 0 -2.013431 0.739399 1.221104 20 6 0 -1.905705 1.401219 2.607965 21 6 0 -1.708577 0.333683 3.710848 22 1 0 -0.835843 -0.289959 3.519240 23 1 0 -2.582316 -0.302260 3.834658 24 1 0 -1.537621 0.858323 4.654933 25 6 0 -3.209539 2.166423 2.928210 26 1 0 -3.097786 2.638844 3.909055 27 1 0 -4.066021 1.492287 2.979817 28 1 0 -3.412632 2.952309 2.198474 29 6 0 -0.708958 2.371138 2.683745 30 1 0 -0.882928 3.295438 2.135025 31 1 0 0.204786 1.907191 2.308900 32 1 0 -0.544079 2.632514 3.732305 33 6 0 -3.503472 -1.226949 1.731788 34 6 0 -4.891899 -1.012724 1.847306 35 6 0 -5.635732 -1.893143 2.638177 36 1 0 -6.703556 -1.727505 2.747356 37 6 0 -5.029613 -2.977938 3.267807 38 1 0 -5.620200 -3.650220 3.882560 39 6 0 -3.668532 -3.206585 3.092088 40 1 0 -3.195641 -4.063992 3.562648 41 6 0 -2.884757 -2.348758 2.312369 42 6 0 -5.585285 0.090426 1.087280 43 1 0 -5.056692 1.043704 1.144640 44 1 0 -6.600046 0.239304 1.464241 45 1 0 -5.658380 -0.159060 0.023090 46 6 0 -1.425808 -2.660922 2.104319 47 1 0 -0.975655 -3.061924 3.016343 48 1 0 -0.846994 -1.789038 1.804184 49 1 0 -1.308248 -3.410269 1.315018 50 6 0 1.613362 0.285698 -1.217746 51 53 0 -3.895618 0.828503 -2.561662 52 53 0 -1.280647 -2.315817 -1.843218 53 53 0 2.114447 -0.680422 3.058719 54 53 0 5.218598 0.795776 0.645213 55 7 0 -1.353400 1.157191 0.100566 56 7 0 -2.755917 -0.334539 0.908612 57 7 0 1.570902 1.197980 -0.226261 58 7 0 2.283626 -0.802775 -0.823114 59 6 0 1.027744 0.534998 -2.568375 60 1 0 1.648666 1.264965 -3.095611 61 1 0 0.035375 0.978160 -2.466884 62 1 0 0.968208 -0.384155 -3.147432 63 6 0 2.631183 -1.925221 -1.619766 64 6 0 2.286219 -3.206652 -1.140757 65 6 0 1.641439 -3.384844 0.207160 66 6 0 2.597339 -4.319012 -1.923220 67 1 0 2.311393 -5.305197 -1.569500 68 6 0 3.267233 -4.179213 -3.137313 69 1 0 3.497685 -5.053904 -3.737609 70 6 0 3.668923 -2.917426 -3.558448 71 1 0 4.237254 -2.807203 -4.477846 72 6 0 3.378838 -1.771833 -2.805854 73 6 0 3.934878 -0.444567 -3.264659 74 1 0 3.315020 0.022258 -4.038093 75 1 0 4.927430 -0.591549 -3.698558 76 1 0 4.041850 0.263406 -2.440378 77 1 0 1.146778 -4.356743 0.275197 78 1 0 0.900432 -2.612609 0.407969 79 1 0 2.389232 -3.335506 1.007259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544411 0.0337011 0.0329718 Leave Link 202 at Sun Oct 29 10:45:53 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5609.5633445641 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648141561 Hartrees. Nuclear repulsion after empirical dispersion term = 5609.2985304079 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:45:53 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30034 LenP2D= 87705. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 779 782 782 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:45:56 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:45:56 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001037 -0.001415 0.000827 Ang= 0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97830969242 Leave Link 401 at Sun Oct 29 10:46:05 2023, MaxMem= 1073741824 cpu: 69.8 elap: 8.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28547268272 DIIS: error= 4.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28547268272 IErMin= 1 ErrMin= 4.40D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 3.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=8.00D-03 OVMax= 3.71D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 E= -2029.28608101536 Delta-E= -0.000608332637 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28608101536 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 3.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.107D+01 Coeff: -0.682D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.11D-06 MaxDP=4.43D-04 DE=-6.08D-04 OVMax= 9.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28625258493 Delta-E= -0.000171569573 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28625258493 IErMin= 1 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.11D-06 MaxDP=4.43D-04 DE=-1.72D-04 OVMax= 1.87D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2029.28627084064 Delta-E= -0.000018255709 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28627084064 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.355D+00 0.645D+00 Coeff-En: 0.147D+00 0.853D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.37D-03 DE=-1.83D-05 OVMax= 2.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.00D+00 E= -2029.28626533100 Delta-E= 0.000005509642 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28627084064 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 1.66D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.110D-01 0.533D+00 0.456D+00 Coeff-En: 0.000D+00 0.548D+00 0.452D+00 Coeff: 0.498D-02 0.541D+00 0.454D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=6.94D-04 DE= 5.51D-06 OVMax= 1.67D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.01D+00 4.85D-01 E= -2029.28628776373 Delta-E= -0.000022432730 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28628776373 IErMin= 4 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.361D+00 0.316D+00 0.327D+00 Coeff: -0.327D-02 0.361D+00 0.316D+00 0.327D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.61D-04 DE=-2.24D-05 OVMax= 2.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 1.01D+00 4.78D-01 3.55D-01 E= -2029.28628887257 Delta-E= -0.000001108845 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28628887257 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.194D+00 0.170D+00 0.189D+00 0.449D+00 Coeff: -0.223D-02 0.194D+00 0.170D+00 0.189D+00 0.449D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.91D-05 DE=-1.11D-06 OVMax= 2.53D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.01D+00 4.77D-01 3.61D-01 6.48D-01 E= -2029.28628888520 Delta-E= -0.000000012629 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28628888520 IErMin= 6 ErrMin= 6.07D-07 ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.904D-01 0.790D-01 0.898D-01 0.265D+00 0.477D+00 Coeff: -0.109D-02 0.904D-01 0.790D-01 0.898D-01 0.265D+00 0.477D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=6.03D-06 DE=-1.26D-08 OVMax= 9.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.01D+00 4.77D-01 3.61D-01 6.63D-01 CP: 8.13D-01 E= -2029.28628888575 Delta-E= -0.000000000550 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28628888575 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-03 0.237D-01 0.207D-01 0.241D-01 0.904D-01 0.298D+00 Coeff-Com: 0.544D+00 Coeff: -0.302D-03 0.237D-01 0.207D-01 0.241D-01 0.904D-01 0.298D+00 Coeff: 0.544D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.55D-06 DE=-5.50D-10 OVMax= 3.75D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.01D+00 4.77D-01 3.61D-01 6.72D-01 CP: 8.41D-01 7.50D-01 E= -2029.28628888591 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28628888591 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-04 0.153D-02 0.134D-02 0.201D-02 0.168D-01 0.113D+00 Coeff-Com: 0.315D+00 0.551D+00 Coeff: -0.283D-04 0.153D-02 0.134D-02 0.201D-02 0.168D-01 0.113D+00 Coeff: 0.315D+00 0.551D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=4.72D-07 DE=-1.56D-10 OVMax= 1.13D-06 SCF Done: E(RB3LYP) = -2029.28628889 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0225 KE= 1.984616671289D+03 PE=-1.593420928992D+04 EE= 6.311007799336D+03 Leave Link 502 at Sun Oct 29 10:49:48 2023, MaxMem= 1073741824 cpu: 1779.2 elap: 222.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30034 LenP2D= 87705. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:49:50 2023, MaxMem= 1073741824 cpu: 16.2 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:49:50 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:51:26 2023, MaxMem= 1073741824 cpu: 763.8 elap: 95.6 (Enter /opt/g16/l716.exe) Dipole =-9.94659299D-01 1.16471208D+00 1.98114331D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001855 0.000085955 0.000090059 2 13 0.000166953 0.000395412 0.000161997 3 6 0.000162050 0.000032176 0.000038643 4 6 0.000068158 0.000027787 -0.000116457 5 1 -0.000050040 0.000019419 0.000058146 6 6 0.000008167 0.000041124 0.000008360 7 1 0.000004500 -0.000006900 -0.000011713 8 6 0.000076972 -0.000023189 0.000041586 9 1 -0.000014707 -0.000004458 -0.000027520 10 6 -0.000065389 0.000001109 -0.000029530 11 6 0.000052254 0.000039425 0.000054034 12 1 -0.000000375 -0.000013615 -0.000014065 13 6 -0.000052311 -0.000061646 -0.000035906 14 1 -0.000008373 -0.000001517 0.000013980 15 6 0.000012828 0.000088580 -0.000038946 16 1 -0.000109413 -0.000089640 -0.000101333 17 6 0.000344201 -0.000276626 0.000355299 18 6 -0.000044417 0.000008008 -0.000071563 19 6 0.000587411 -0.000085307 0.000430122 20 6 -0.000186375 -0.000136052 -0.000207185 21 6 -0.000027020 0.000057001 0.000073178 22 1 0.000049339 0.000071918 -0.000038843 23 1 -0.000001036 -0.000092706 0.000042532 24 1 0.000038451 -0.000018189 -0.000000732 25 6 0.000044697 0.000048267 -0.000053222 26 1 -0.000005966 0.000005042 -0.000005814 27 1 -0.000015304 -0.000061271 0.000009586 28 1 0.000012488 -0.000031120 -0.000053121 29 6 0.000064292 0.000010669 0.000134436 30 1 -0.000034433 0.000018588 0.000050258 31 1 -0.000014418 -0.000030449 -0.000015651 32 1 -0.000005447 0.000034783 0.000014099 33 6 0.000298616 0.000312481 0.000105607 34 6 -0.000139736 0.000162920 -0.000001995 35 6 0.000027149 -0.000103745 -0.000025678 36 1 0.000002243 0.000004970 0.000016588 37 6 0.000084059 0.000072771 0.000019909 38 1 -0.000006417 -0.000003991 0.000018222 39 6 -0.000027434 0.000050500 0.000049702 40 1 -0.000019496 0.000007535 0.000026478 41 6 0.000015934 -0.000204818 -0.000115666 42 6 0.000117488 -0.000064521 0.000118541 43 1 0.000034905 -0.000042071 -0.000009673 44 1 0.000002818 0.000032377 -0.000020241 45 1 0.000071415 -0.000000929 -0.000071169 46 6 -0.000048811 0.000060055 0.000141699 47 1 -0.000010717 0.000010887 -0.000030219 48 1 -0.000096346 0.000057646 0.000019391 49 1 -0.000038707 -0.000076746 -0.000060216 50 6 0.000021047 0.000270615 0.000377831 51 53 0.000000853 0.000010221 0.000079516 52 53 0.000076436 0.000121786 -0.000078767 53 53 0.000139594 -0.000095839 0.000149836 54 53 0.000027310 0.000011791 0.000023094 55 7 -0.000483604 -0.000257991 -0.000025460 56 7 -0.000468761 -0.000044514 -0.000683905 57 7 -0.000664641 0.000030581 -0.000661584 58 7 0.000194560 -0.000143652 0.000004817 59 6 -0.000152706 -0.000376562 0.000195075 60 1 0.000098490 0.000125524 -0.000098563 61 1 0.000115867 0.000028012 -0.000075272 62 1 0.000084775 0.000052460 0.000037047 63 6 -0.000271752 0.000117350 -0.000085578 64 6 -0.000160286 -0.000114931 -0.000101313 65 6 0.000175766 0.000026967 0.000157418 66 6 0.000080888 0.000071064 -0.000027905 67 1 -0.000009790 -0.000024134 -0.000020848 68 6 0.000031162 0.000057673 0.000039848 69 1 -0.000008713 -0.000006788 -0.000015648 70 6 0.000002145 -0.000054482 0.000035936 71 1 -0.000001406 0.000018708 -0.000015629 72 6 0.000029811 0.000056656 0.000059728 73 6 -0.000086939 -0.000021847 -0.000152802 74 1 0.000084824 -0.000079699 0.000049057 75 1 0.000002400 -0.000009449 -0.000021645 76 1 -0.000056893 0.000029355 0.000006309 77 1 -0.000060320 -0.000054803 -0.000063861 78 1 -0.000090746 -0.000024552 0.000021795 79 1 0.000027781 -0.000047420 -0.000044520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683905 RMS 0.000139772 Leave Link 716 at Sun Oct 29 10:51:26 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641429 RMS 0.000105579 Search for a local minimum. Step number 69 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10558D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 DE= -2.63D-05 DEPred=-2.24D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.3345D+00 3.0166D-01 Trust test= 1.18D+00 RLast= 1.01D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 ITU= -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00111 0.00139 0.00212 0.00271 0.00328 Eigenvalues --- 0.00359 0.00406 0.00590 0.00776 0.00888 Eigenvalues --- 0.01111 0.01287 0.01491 0.01517 0.01554 Eigenvalues --- 0.01580 0.01588 0.01649 0.01719 0.01764 Eigenvalues --- 0.01803 0.01864 0.01895 0.01924 0.01958 Eigenvalues --- 0.01973 0.02002 0.02020 0.02035 0.02065 Eigenvalues --- 0.02084 0.02099 0.02103 0.02105 0.02114 Eigenvalues --- 0.02129 0.02138 0.02143 0.02153 0.02155 Eigenvalues --- 0.02166 0.02236 0.02268 0.02312 0.02553 Eigenvalues --- 0.02640 0.02866 0.03193 0.03407 0.04125 Eigenvalues --- 0.04466 0.04594 0.05227 0.05252 0.05274 Eigenvalues --- 0.05296 0.05727 0.05759 0.05811 0.05832 Eigenvalues --- 0.06252 0.06256 0.06708 0.06976 0.07086 Eigenvalues --- 0.07164 0.07224 0.07333 0.07354 0.07409 Eigenvalues --- 0.07472 0.07520 0.07850 0.08497 0.08574 Eigenvalues --- 0.08750 0.08887 0.09020 0.09512 0.10779 Eigenvalues --- 0.11927 0.12353 0.13856 0.14056 0.14944 Eigenvalues --- 0.15385 0.15719 0.15759 0.15802 0.15912 Eigenvalues --- 0.15948 0.15974 0.15986 0.15988 0.15994 Eigenvalues --- 0.15995 0.15998 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16011 0.16014 0.16022 0.16024 0.16039 Eigenvalues --- 0.16044 0.16053 0.16084 0.16088 0.16121 Eigenvalues --- 0.16130 0.16168 0.16206 0.16352 0.16406 Eigenvalues --- 0.16668 0.16777 0.17035 0.18738 0.18907 Eigenvalues --- 0.19707 0.20398 0.21788 0.22074 0.22115 Eigenvalues --- 0.22184 0.22453 0.23294 0.23448 0.23550 Eigenvalues --- 0.23759 0.24140 0.24402 0.24633 0.24790 Eigenvalues --- 0.24962 0.25058 0.25293 0.25370 0.25677 Eigenvalues --- 0.26112 0.26425 0.27867 0.28543 0.28936 Eigenvalues --- 0.29508 0.30580 0.31667 0.31939 0.32218 Eigenvalues --- 0.32674 0.32846 0.32974 0.33019 0.33173 Eigenvalues --- 0.33219 0.33354 0.33484 0.33516 0.33605 Eigenvalues --- 0.33690 0.33815 0.33834 0.33876 0.33949 Eigenvalues --- 0.33981 0.34005 0.34018 0.34037 0.34060 Eigenvalues --- 0.34062 0.34091 0.34170 0.34237 0.34600 Eigenvalues --- 0.34726 0.34814 0.34818 0.34822 0.34828 Eigenvalues --- 0.34853 0.34949 0.34958 0.34981 0.35024 Eigenvalues --- 0.35067 0.35096 0.35193 0.35409 0.35886 Eigenvalues --- 0.36373 0.36923 0.37651 0.38406 0.39554 Eigenvalues --- 0.39741 0.40195 0.40360 0.40743 0.41199 Eigenvalues --- 0.41531 0.41778 0.42009 0.42255 0.42523 Eigenvalues --- 0.42868 0.43227 0.43974 0.44931 0.45238 Eigenvalues --- 0.45288 0.45455 0.45750 0.46066 0.46295 Eigenvalues --- 0.46532 0.46627 0.48591 0.49884 0.50031 Eigenvalues --- 0.52170 0.61691 0.65457 0.76480 0.90586 Eigenvalues --- 3.88999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.13534768D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -2.63D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1750351676D-02 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 3.02D-05 Info= 0 Equed=N FErr= 1.06D-13 BErr= 6.28D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.49288 -0.64903 0.17154 -0.01759 -0.03385 RFO-DIIS coefs: 0.00355 0.01690 0.01560 Iteration 1 RMS(Cart)= 0.00634668 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 ITry= 1 IFail=0 DXMaxC= 2.92D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75848 0.00006 0.00003 0.00001 0.00004 4.75852 R2 4.74053 -0.00016 -0.00068 0.00002 -0.00066 4.73987 R3 3.67376 -0.00015 -0.00014 -0.00034 -0.00048 3.67328 R4 3.59247 0.00023 0.00051 0.00047 0.00099 3.59345 R5 4.73537 0.00001 -0.00019 0.00032 0.00013 4.73550 R6 4.76088 -0.00003 -0.00031 -0.00026 -0.00057 4.76031 R7 3.63822 -0.00055 -0.00016 -0.00087 -0.00104 3.63718 R8 3.62024 -0.00010 -0.00008 -0.00016 -0.00023 3.62001 R9 2.62013 0.00005 0.00004 0.00007 0.00011 2.62024 R10 2.71427 0.00008 -0.00009 -0.00005 -0.00014 2.71413 R11 2.70218 -0.00001 -0.00003 0.00012 0.00009 2.70228 R12 2.04634 -0.00004 0.00002 -0.00002 -0.00001 2.04633 R13 2.65611 -0.00004 0.00005 -0.00002 0.00003 2.65614 R14 2.05026 -0.00000 0.00000 -0.00002 -0.00001 2.05024 R15 2.58951 -0.00008 0.00001 -0.00003 -0.00002 2.58949 R16 2.05160 -0.00001 -0.00001 0.00000 -0.00001 2.05159 R17 2.68053 0.00004 0.00010 -0.00007 0.00004 2.68056 R18 2.67976 -0.00001 0.00003 -0.00006 -0.00003 2.67972 R19 2.73332 0.00010 -0.00012 0.00012 -0.00001 2.73331 R20 2.05186 -0.00001 -0.00002 -0.00000 -0.00002 2.05184 R21 2.59011 -0.00000 0.00009 -0.00005 0.00003 2.59014 R22 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R23 2.65753 -0.00009 -0.00003 -0.00003 -0.00006 2.65747 R24 2.04768 0.00015 -0.00001 0.00018 0.00017 2.04785 R25 2.61799 0.00009 0.00001 0.00010 0.00010 2.61810 R26 2.71191 0.00010 -0.00006 0.00006 -0.00001 2.71190 R27 2.69502 -0.00016 -0.00032 0.00007 -0.00025 2.69477 R28 2.91103 0.00000 0.00006 -0.00014 -0.00008 2.91096 R29 2.58126 0.00006 0.00053 0.00009 0.00062 2.58188 R30 2.53694 -0.00050 -0.00033 -0.00037 -0.00070 2.53623 R31 2.92440 -0.00006 -0.00007 -0.00012 -0.00019 2.92422 R32 2.92027 0.00002 0.00001 -0.00007 -0.00006 2.92021 R33 2.91452 -0.00005 -0.00019 -0.00016 -0.00034 2.91418 R34 2.05911 -0.00008 -0.00013 -0.00001 -0.00014 2.05897 R35 2.05553 0.00007 0.00001 0.00003 0.00004 2.05557 R36 2.06644 0.00000 0.00001 0.00001 0.00002 2.06646 R37 2.06813 0.00001 0.00002 -0.00000 0.00001 2.06814 R38 2.06204 0.00003 -0.00002 0.00004 0.00002 2.06206 R39 2.06264 -0.00005 0.00002 -0.00002 0.00000 2.06264 R40 2.05771 0.00003 0.00004 -0.00005 -0.00001 2.05770 R41 2.06204 0.00002 0.00003 0.00007 0.00010 2.06214 R42 2.06576 -0.00001 0.00001 -0.00001 0.00000 2.06576 R43 2.66375 0.00016 0.00008 0.00012 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-0.71110 D85 0.06943 0.00007 0.00016 0.00078 0.00094 0.07037 D86 2.43877 0.00001 -0.00114 -0.00113 -0.00227 2.43651 D87 3.07492 0.00003 0.00098 -0.00016 0.00082 3.07573 D88 -0.13389 0.00006 0.00174 0.00043 0.00217 -0.13171 D89 -0.07104 -0.00006 -0.00015 -0.00078 -0.00093 -0.07197 D90 3.00334 -0.00003 0.00061 -0.00018 0.00043 3.00377 D91 0.98535 -0.00001 0.00154 0.00255 0.00410 0.98945 D92 -1.16620 0.00000 0.00164 0.00267 0.00431 -1.16189 D93 3.04358 -0.00002 0.00151 0.00264 0.00415 3.04773 D94 3.08128 0.00004 0.00125 0.00258 0.00382 3.08510 D95 0.92973 0.00005 0.00134 0.00269 0.00403 0.93376 D96 -1.14368 0.00003 0.00121 0.00266 0.00387 -1.13980 D97 -1.14681 0.00007 0.00141 0.00279 0.00419 -1.14262 D98 2.98483 0.00008 0.00150 0.00290 0.00440 2.98923 D99 0.91142 0.00006 0.00137 0.00287 0.00424 0.91566 D100 -3.12516 0.00002 -0.00010 0.00118 0.00109 -3.12407 D101 1.09303 0.00004 -0.00010 0.00121 0.00111 1.09415 D102 -1.05073 0.00003 -0.00007 0.00123 0.00117 -1.04957 D103 1.05276 0.00003 0.00027 0.00166 0.00193 1.05469 D104 -1.01223 0.00004 0.00026 0.00169 0.00196 -1.01027 D105 3.12719 0.00003 0.00030 0.00171 0.00201 3.12920 D106 -0.97954 -0.00007 0.00029 0.00138 0.00167 -0.97787 D107 -3.04454 -0.00006 0.00029 0.00141 0.00170 -3.04284 D108 1.09488 -0.00007 0.00032 0.00143 0.00175 1.09663 D109 1.28465 -0.00003 -0.00316 0.00106 -0.00210 1.28255 D110 -0.85447 -0.00001 -0.00313 0.00116 -0.00197 -0.85644 D111 -2.92040 -0.00001 -0.00296 0.00108 -0.00188 -2.92228 D112 -2.87609 -0.00002 -0.00331 0.00053 -0.00279 -2.87887 D113 1.26798 0.00000 -0.00328 0.00063 -0.00266 1.26533 D114 -0.79795 0.00000 -0.00312 0.00055 -0.00257 -0.80052 D115 -0.84285 -0.00007 -0.00333 0.00067 -0.00266 -0.84551 D116 -2.98196 -0.00004 -0.00331 0.00077 -0.00253 -2.98449 D117 1.23529 -0.00004 -0.00314 0.00069 -0.00244 1.23285 D118 0.07954 -0.00000 0.00026 -0.00060 -0.00034 0.07920 D119 -3.00749 0.00001 0.00069 -0.00100 -0.00031 -3.00780 D120 3.12717 -0.00002 -0.00041 -0.00088 -0.00129 3.12588 D121 0.04014 -0.00001 0.00002 -0.00128 -0.00127 0.03887 D122 -0.07636 0.00000 -0.00036 0.00067 0.00031 -0.07605 D123 3.04872 -0.00001 -0.00043 0.00105 0.00063 3.04935 D124 -3.12166 -0.00003 0.00032 0.00087 0.00119 -3.12047 D125 0.00342 -0.00004 0.00025 0.00125 0.00151 0.00493 D126 -1.52391 -0.00004 0.00113 -0.00013 0.00100 -1.52291 D127 1.71617 -0.00009 -0.00004 -0.00100 -0.00105 1.71512 D128 1.52463 -0.00003 0.00048 -0.00037 0.00011 1.52474 D129 -1.51848 -0.00007 -0.00069 -0.00124 -0.00193 -1.52042 D130 3.12400 0.00000 0.00003 0.00031 0.00035 3.12435 D131 -0.03073 -0.00001 -0.00003 0.00016 0.00013 -0.03060 D132 -0.07134 0.00002 -0.00038 0.00076 0.00038 -0.07097 D133 3.05711 0.00001 -0.00045 0.00060 0.00016 3.05727 D134 -0.80614 -0.00001 0.00352 -0.00127 0.00225 -0.80389 D135 -2.92636 0.00003 0.00339 -0.00076 0.00263 -2.92373 D136 1.27393 0.00003 0.00338 -0.00091 0.00247 1.27640 D137 2.39094 -0.00001 0.00396 -0.00170 0.00226 2.39320 D138 0.27072 0.00003 0.00383 -0.00119 0.00264 0.27336 D139 -1.81217 0.00003 0.00382 -0.00134 0.00248 -1.80970 D140 3.13669 0.00002 0.00002 0.00024 0.00025 3.13695 D141 -0.01936 0.00001 -0.00007 0.00016 0.00009 -0.01927 D142 -0.01819 0.00001 -0.00005 0.00008 0.00004 -0.01815 D143 3.10895 -0.00000 -0.00014 0.00001 -0.00013 3.10882 D144 -3.11737 0.00001 0.00004 0.00001 0.00005 -3.11732 D145 0.02261 0.00000 -0.00004 -0.00007 -0.00011 0.02250 D146 0.00976 0.00000 -0.00005 -0.00006 -0.00011 0.00964 D147 -3.13344 -0.00001 -0.00013 -0.00015 -0.00028 -3.13372 D148 0.02448 -0.00001 0.00025 -0.00034 -0.00009 0.02439 D149 -3.10107 0.00001 0.00031 -0.00070 -0.00039 -3.10147 D150 -3.11870 -0.00002 0.00017 -0.00042 -0.00025 -3.11895 D151 0.03893 -0.00001 0.00024 -0.00079 -0.00055 0.03838 D152 2.48736 -0.00003 -0.00233 -0.00399 -0.00631 2.48104 D153 0.37437 -0.00002 -0.00234 -0.00366 -0.00600 0.36838 D154 -1.71120 -0.00007 -0.00221 -0.00413 -0.00633 -1.71753 D155 -0.67096 -0.00004 -0.00239 -0.00360 -0.00599 -0.67695 D156 -2.78394 -0.00003 -0.00241 -0.00327 -0.00568 -2.78962 D157 1.41367 -0.00008 -0.00227 -0.00374 -0.00601 1.40766 D158 0.14051 -0.00011 -0.00010 -0.00125 -0.00136 0.13915 D159 2.76511 -0.00008 0.00110 -0.00137 -0.00026 2.76485 D160 -2.95847 -0.00011 -0.00019 -0.00177 -0.00197 -2.96044 D161 -0.33387 -0.00008 0.00101 -0.00190 -0.00087 -0.33474 D162 -0.14119 0.00013 0.00011 0.00128 0.00139 -0.13980 D163 -3.04459 0.00024 0.00186 -0.00001 0.00183 -3.04276 D164 2.95560 0.00012 0.00020 0.00183 0.00204 2.95764 D165 0.05220 0.00024 0.00195 0.00054 0.00248 0.05468 D166 1.24520 -0.00015 0.00454 -0.00351 0.00104 1.24624 D167 -0.79272 0.00000 0.00458 -0.00253 0.00206 -0.79066 D168 -2.92380 0.00003 0.00426 -0.00228 0.00199 -2.92182 D169 -1.84651 -0.00014 0.00444 -0.00411 0.00034 -1.84618 D170 2.39875 0.00001 0.00448 -0.00313 0.00135 2.40011 D171 0.26767 0.00003 0.00416 -0.00288 0.00128 0.26895 D172 1.29347 0.00003 0.00204 0.00084 0.00288 1.29635 D173 -1.77274 0.00005 0.00235 -0.00033 0.00202 -1.77072 D174 -2.23515 0.00003 -0.00073 0.00323 0.00250 -2.23266 D175 0.98182 0.00005 -0.00042 0.00206 0.00164 0.98346 D176 -0.05994 0.00005 0.00146 0.00024 0.00170 -0.05824 D177 3.12034 0.00000 0.00141 -0.00071 0.00070 3.12104 D178 3.00637 0.00002 0.00115 0.00140 0.00255 3.00892 D179 -0.09654 -0.00002 0.00110 0.00045 0.00156 -0.09499 D180 -3.12272 0.00001 -0.00151 0.00077 -0.00074 -3.12346 D181 0.07162 0.00002 -0.00240 0.00004 -0.00236 0.06926 D182 0.09654 0.00003 -0.00120 -0.00042 -0.00162 0.09493 D183 -2.99230 0.00005 -0.00209 -0.00115 -0.00324 -2.99554 D184 2.80780 0.00002 -0.00400 0.00080 -0.00320 2.80460 D185 0.70018 -0.00002 -0.00424 0.00075 -0.00349 0.69669 D186 -1.39010 -0.00002 -0.00389 0.00087 -0.00301 -1.39312 D187 -0.37310 0.00007 -0.00393 0.00176 -0.00217 -0.37527 D188 -2.48071 0.00003 -0.00418 0.00170 -0.00247 -2.48318 D189 1.71219 0.00002 -0.00382 0.00183 -0.00199 1.71020 D190 -3.11536 0.00000 0.00008 -0.00015 -0.00007 -3.11543 D191 0.02997 0.00000 -0.00025 -0.00012 -0.00037 0.02960 D192 0.06457 -0.00005 0.00000 -0.00108 -0.00108 0.06350 D193 -3.07328 -0.00005 -0.00032 -0.00105 -0.00138 -3.07466 D194 -3.13590 -0.00001 -0.00016 -0.00026 -0.00042 -3.13632 D195 0.03455 0.00002 -0.00047 -0.00024 -0.00071 0.03384 D196 0.00948 -0.00001 -0.00049 -0.00023 -0.00073 0.00876 D197 -3.10325 0.00001 -0.00080 -0.00022 -0.00102 -3.10427 D198 3.08538 -0.00003 0.00058 0.00029 0.00087 3.08625 D199 -0.03421 -0.00001 0.00036 0.00027 0.00064 -0.03358 D200 -0.02736 -0.00000 0.00027 0.00030 0.00058 -0.02679 D201 3.13623 0.00002 0.00005 0.00029 0.00034 3.13657 D202 -0.03054 -0.00002 0.00046 0.00005 0.00051 -0.03002 D203 3.06072 -0.00003 0.00130 0.00074 0.00204 3.06276 D204 3.13278 -0.00000 0.00024 0.00003 0.00028 3.13305 D205 -0.05916 -0.00001 0.00109 0.00072 0.00181 -0.05735 D206 -1.74233 -0.00001 0.00525 0.00201 0.00726 -1.73507 D207 2.46817 0.00002 0.00520 0.00204 0.00724 2.47540 D208 0.38894 -0.00000 0.00486 0.00186 0.00672 0.39566 D209 1.45223 0.00000 0.00435 0.00129 0.00564 1.45786 D210 -0.62046 0.00003 0.00430 0.00131 0.00562 -0.61484 D211 -2.69969 0.00001 0.00396 0.00113 0.00510 -2.69459 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.029198 0.001800 NO RMS Displacement 0.006348 0.001200 NO Predicted change in Energy=-1.039962D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:51:26 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.51D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.281885 -0.201514 -0.930209 2 13 0 2.798118 0.108278 0.782276 3 6 0 -1.212809 2.548169 -0.185264 4 6 0 -2.390495 3.278928 -0.225600 5 1 0 -3.322985 2.757255 -0.049728 6 6 0 -2.420244 4.656494 -0.503176 7 1 0 -3.369336 5.181921 -0.519086 8 6 0 -1.243884 5.309471 -0.763023 9 1 0 -1.231966 6.372869 -0.981399 10 6 0 -0.010240 4.609302 -0.760499 11 6 0 1.176926 5.335995 -1.031450 12 1 0 1.092522 6.398290 -1.239623 13 6 0 2.398497 4.714380 -1.026800 14 1 0 3.309654 5.266910 -1.231162 15 6 0 2.464910 3.336015 -0.756054 16 1 0 3.426942 2.837179 -0.753614 17 6 0 1.335931 2.580398 -0.484235 18 6 0 0.037675 3.191882 -0.476391 19 6 0 -2.015474 0.733423 1.223895 20 6 0 -1.908602 1.388060 2.614181 21 6 0 -1.706230 0.314534 3.710139 22 1 0 -0.829085 -0.301782 3.515429 23 1 0 -2.575832 -0.328173 3.828216 24 1 0 -1.540286 0.833881 4.658051 25 6 0 -3.215035 2.146123 2.940593 26 1 0 -3.103611 2.614608 3.923370 27 1 0 -4.068292 1.467786 2.990763 28 1 0 -3.423086 2.934451 2.214896 29 6 0 -0.715466 2.361787 2.694265 30 1 0 -0.892271 3.287693 2.149185 31 1 0 0.199945 1.902348 2.317782 32 1 0 -0.551813 2.619414 3.743945 33 6 0 -3.508802 -1.233415 1.722837 34 6 0 -4.897332 -1.018499 1.837103 35 6 0 -5.643310 -1.903283 2.621151 36 1 0 -6.711238 -1.737540 2.729174 37 6 0 -5.039358 -2.992453 3.245187 38 1 0 -5.631792 -3.668106 3.854427 39 6 0 -3.678108 -3.221175 3.070768 40 1 0 -3.206747 -4.081874 3.536813 41 6 0 -2.892073 -2.359302 2.297895 42 6 0 -5.589474 0.089698 1.083227 43 1 0 -5.059401 1.041803 1.145592 44 1 0 -6.603745 0.238210 1.461638 45 1 0 -5.663665 -0.153781 0.017784 46 6 0 -1.432633 -2.670993 2.091089 47 1 0 -0.983272 -3.071966 3.003575 48 1 0 -0.853696 -1.798898 1.791893 49 1 0 -1.313510 -3.420225 1.301851 50 6 0 1.616676 0.289076 -1.218363 51 53 0 -3.890440 0.841607 -2.562777 52 53 0 -1.279430 -2.308234 -1.851103 53 53 0 2.106566 -0.702448 3.050337 54 53 0 5.216364 0.803197 0.660753 55 7 0 -1.352527 1.155187 0.106170 56 7 0 -2.758101 -0.338269 0.905683 57 7 0 1.571785 1.198333 -0.223912 58 7 0 2.288762 -0.799209 -0.826033 59 6 0 1.031115 0.540792 -2.568508 60 1 0 1.651466 1.273004 -3.093486 61 1 0 0.038491 0.983252 -2.465591 62 1 0 0.971902 -0.376845 -3.150000 63 6 0 2.641384 -1.918196 -1.625459 64 6 0 2.295759 -3.201984 -1.152954 65 6 0 1.642999 -3.386503 0.190308 66 6 0 2.612607 -4.310973 -1.937886 67 1 0 2.326253 -5.298822 -1.589158 68 6 0 3.288242 -4.165706 -3.148115 69 1 0 3.523522 -5.037803 -3.750320 70 6 0 3.689159 -2.901659 -3.563140 71 1 0 4.261131 -2.787134 -4.479736 72 6 0 3.393366 -1.759254 -2.807946 73 6 0 3.946245 -0.428838 -3.260923 74 1 0 3.323339 0.040275 -4.030529 75 1 0 4.938095 -0.571532 -3.697765 76 1 0 4.053400 0.275261 -2.433242 77 1 0 1.147010 -4.358212 0.250699 78 1 0 0.901727 -2.614360 0.390847 79 1 0 2.386085 -3.341805 0.995031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544553 0.0337055 0.0329591 Leave Link 202 at Sun Oct 29 10:51:26 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.6071135168 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647638692 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.3423496476 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:51:27 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87666. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.16D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 786 787 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:51:30 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:51:30 2023, MaxMem= 1073741824 cpu: 1.0 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002325 0.000773 -0.000217 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97834252501 Leave Link 401 at Sun Oct 29 10:51:39 2023, MaxMem= 1073741824 cpu: 71.4 elap: 9.0 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28605468135 DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28605468135 IErMin= 1 ErrMin= 3.49D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-05 BMatP= 9.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=8.35D-03 OVMax= 1.50D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2029.28609263472 Delta-E= -0.000037953379 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28609263472 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 9.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.105D+01 Coeff: -0.463D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.62D-04 DE=-3.80D-05 OVMax= 3.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28627482249 Delta-E= -0.000182187761 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28627482249 IErMin= 1 ErrMin= 3.49D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.62D-04 DE=-1.82D-04 OVMax= 9.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -2029.28630422072 Delta-E= -0.000029398236 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28630422072 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D+00 0.856D+00 Coeff: 0.144D+00 0.856D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=8.29D-04 DE=-2.94D-05 OVMax= 1.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.22D-06 CP: 1.00D+00 1.01D+00 E= -2029.28629300473 Delta-E= 0.000011215991 Rises=F Damp=F DIIS: error= 9.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28630422072 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 9.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.657D+00 0.346D+00 Coeff: -0.311D-02 0.657D+00 0.346D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=5.63D-04 DE= 1.12D-05 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.01D+00 3.51D-01 E= -2029.28630840473 Delta-E= -0.000015400000 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28630840473 IErMin= 4 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.435D+00 0.235D+00 0.333D+00 Coeff: -0.398D-02 0.435D+00 0.235D+00 0.333D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=4.95D-05 DE=-1.54D-05 OVMax= 1.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.01D+00 3.55D-01 3.84D-01 E= -2029.28630860761 Delta-E= -0.000000202881 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28630860761 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.249D+00 0.135D+00 0.210D+00 0.408D+00 Coeff: -0.239D-02 0.249D+00 0.135D+00 0.210D+00 0.408D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=7.28D-06 DE=-2.03D-07 OVMax= 2.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.49D-08 CP: 1.00D+00 1.01D+00 3.56D-01 4.18D-01 8.17D-01 E= -2029.28630861210 Delta-E= -0.000000004490 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28630861210 IErMin= 6 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-03 0.801D-01 0.431D-01 0.720D-01 0.219D+00 0.587D+00 Coeff: -0.791D-03 0.801D-01 0.431D-01 0.720D-01 0.219D+00 0.587D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.32D-06 DE=-4.49D-09 OVMax= 5.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.01D+00 3.55D-01 4.20D-01 8.44D-01 CP: 8.12D-01 E= -2029.28630861219 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28630861219 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-04 0.655D-02 0.339D-02 0.864D-02 0.710D-01 0.400D+00 Coeff-Com: 0.510D+00 Coeff: -0.777D-04 0.655D-02 0.339D-02 0.864D-02 0.710D-01 0.400D+00 Coeff: 0.510D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.10D-06 DE=-9.28D-11 OVMax= 2.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 1.01D+00 3.55D-01 4.20D-01 8.49D-01 CP: 8.69D-01 6.05D-01 E= -2029.28630861231 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 5.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28630861231 IErMin= 8 ErrMin= 5.70D-08 ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 7.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.309D-02-0.173D-02-0.118D-02 0.232D-01 0.183D+00 Coeff-Com: 0.306D+00 0.493D+00 Coeff: 0.224D-04-0.309D-02-0.173D-02-0.118D-02 0.232D-01 0.183D+00 Coeff: 0.306D+00 0.493D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=2.84D-07 DE=-1.12D-10 OVMax= 6.05D-07 SCF Done: E(RB3LYP) = -2029.28630861 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0225 KE= 1.984616424550D+03 PE=-1.593230295600D+04 EE= 6.310057873186D+03 Leave Link 502 at Sun Oct 29 10:55:19 2023, MaxMem= 1073741824 cpu: 1753.1 elap: 219.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87666. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 10:55:21 2023, MaxMem= 1073741824 cpu: 16.7 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 10:55:21 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 10:56:56 2023, MaxMem= 1073741824 cpu: 760.2 elap: 95.2 (Enter /opt/g16/l716.exe) Dipole =-9.96609753D-01 1.16271822D+00 1.99553663D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000022855 0.000049467 -0.000009460 2 13 0.000198645 0.000234644 0.000128246 3 6 0.000166161 0.000011361 0.000021683 4 6 0.000020327 0.000015092 -0.000068074 5 1 -0.000036137 0.000005167 0.000037181 6 6 0.000006734 -0.000001928 0.000008950 7 1 0.000007558 -0.000001601 -0.000013104 8 6 0.000053749 -0.000012960 0.000011340 9 1 -0.000007825 -0.000002707 -0.000010859 10 6 -0.000050805 0.000011421 -0.000020257 11 6 0.000042735 0.000015261 0.000033015 12 1 -0.000003626 -0.000006816 -0.000007809 13 6 -0.000055388 -0.000041800 -0.000031615 14 1 -0.000004713 0.000005512 0.000012210 15 6 -0.000032070 0.000100436 -0.000004619 16 1 -0.000055464 -0.000053696 -0.000062160 17 6 0.000222667 -0.000153425 0.000304497 18 6 -0.000046742 -0.000045648 -0.000048936 19 6 0.000408289 -0.000053077 0.000367475 20 6 -0.000114403 -0.000087369 -0.000142756 21 6 -0.000013128 0.000032043 0.000050730 22 1 0.000062390 0.000053424 -0.000029779 23 1 0.000001272 -0.000046272 0.000021979 24 1 0.000021941 -0.000013879 -0.000007296 25 6 0.000050677 0.000036670 -0.000029853 26 1 -0.000026438 -0.000003767 -0.000000229 27 1 -0.000005704 -0.000031896 0.000018654 28 1 0.000017645 -0.000013371 -0.000030134 29 6 0.000018455 -0.000002866 0.000076288 30 1 -0.000019841 0.000015564 0.000023839 31 1 -0.000021678 -0.000030711 -0.000020662 32 1 -0.000006201 0.000019712 -0.000001459 33 6 0.000260772 0.000221660 0.000077098 34 6 -0.000132683 0.000100295 -0.000009942 35 6 -0.000003076 -0.000093134 -0.000027923 36 1 0.000000280 0.000008441 0.000004800 37 6 0.000062619 0.000044112 0.000021267 38 1 -0.000007195 -0.000009248 0.000010098 39 6 -0.000045848 0.000024223 0.000034618 40 1 -0.000000543 -0.000008050 0.000016333 41 6 -0.000014283 -0.000156707 -0.000058721 42 6 0.000008276 -0.000015967 0.000073805 43 1 0.000017365 -0.000015468 -0.000016965 44 1 0.000000218 0.000018708 -0.000020208 45 1 0.000039205 -0.000020873 -0.000023706 46 6 -0.000028943 0.000017588 0.000095118 47 1 0.000005549 0.000017159 -0.000021251 48 1 -0.000068011 0.000043621 0.000014921 49 1 0.000016217 -0.000058999 -0.000065932 50 6 -0.000037634 0.000202857 0.000140922 51 53 0.000005421 -0.000017969 0.000030736 52 53 0.000035027 0.000063558 0.000001631 53 53 0.000048956 0.000000338 0.000039722 54 53 0.000016539 0.000010512 0.000037881 55 7 -0.000326114 -0.000115435 -0.000039454 56 7 -0.000259060 0.000027115 -0.000373181 57 7 -0.000481417 -0.000102856 -0.000491340 58 7 0.000088915 -0.000037645 0.000061460 59 6 -0.000121302 -0.000170835 0.000099829 60 1 0.000109502 0.000067489 -0.000056397 61 1 0.000081437 0.000000684 -0.000038331 62 1 0.000029479 0.000044837 0.000004845 63 6 -0.000015672 -0.000015477 -0.000060804 64 6 -0.000095570 -0.000063931 -0.000066824 65 6 0.000150134 0.000100328 0.000060573 66 6 0.000078666 0.000054764 -0.000007365 67 1 -0.000024512 -0.000026918 -0.000012760 68 6 0.000006018 0.000045367 0.000036592 69 1 0.000008499 -0.000013026 -0.000014280 70 6 -0.000019209 -0.000041934 0.000018835 71 1 -0.000004545 0.000025908 -0.000012282 72 6 0.000024196 0.000046110 0.000078642 73 6 -0.000062429 0.000013080 -0.000152683 74 1 0.000026394 -0.000027436 0.000029060 75 1 -0.000001619 -0.000006010 -0.000008544 76 1 -0.000035366 0.000015005 0.000029708 77 1 -0.000058116 -0.000059076 -0.000036648 78 1 -0.000110038 -0.000077219 0.000039249 79 1 0.000011566 -0.000061530 -0.000019226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491340 RMS 0.000094291 Leave Link 716 at Sun Oct 29 10:56:56 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467751 RMS 0.000068735 Search for a local minimum. Step number 70 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68735D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 DE= -1.97D-05 DEPred=-1.04D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.3345D+00 1.1379D-01 Trust test= 1.90D+00 RLast= 3.79D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00103 0.00130 0.00216 0.00270 0.00324 Eigenvalues --- 0.00349 0.00466 0.00555 0.00785 0.00814 Eigenvalues --- 0.01058 0.01319 0.01501 0.01513 0.01555 Eigenvalues --- 0.01579 0.01587 0.01649 0.01720 0.01766 Eigenvalues --- 0.01823 0.01866 0.01901 0.01920 0.01951 Eigenvalues --- 0.01969 0.01991 0.02006 0.02029 0.02043 Eigenvalues --- 0.02066 0.02088 0.02104 0.02106 0.02113 Eigenvalues --- 0.02129 0.02138 0.02142 0.02154 0.02155 Eigenvalues --- 0.02163 0.02218 0.02269 0.02304 0.02522 Eigenvalues --- 0.02709 0.02870 0.03058 0.03336 0.04148 Eigenvalues --- 0.04379 0.04618 0.05230 0.05266 0.05284 Eigenvalues --- 0.05302 0.05731 0.05773 0.05819 0.05874 Eigenvalues --- 0.06249 0.06282 0.06776 0.06982 0.07074 Eigenvalues --- 0.07163 0.07229 0.07326 0.07360 0.07410 Eigenvalues --- 0.07472 0.07484 0.07700 0.08451 0.08605 Eigenvalues --- 0.08823 0.08904 0.09020 0.09595 0.10820 Eigenvalues --- 0.12190 0.12325 0.13912 0.14055 0.14951 Eigenvalues --- 0.15407 0.15621 0.15742 0.15812 0.15883 Eigenvalues --- 0.15948 0.15970 0.15984 0.15987 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16013 0.16020 0.16022 0.16030 0.16039 Eigenvalues --- 0.16046 0.16057 0.16083 0.16089 0.16121 Eigenvalues --- 0.16131 0.16173 0.16198 0.16375 0.16393 Eigenvalues --- 0.16583 0.16778 0.17084 0.18608 0.19024 Eigenvalues --- 0.19714 0.20136 0.21676 0.22076 0.22088 Eigenvalues --- 0.22183 0.22261 0.23287 0.23443 0.23532 Eigenvalues --- 0.23737 0.24103 0.24248 0.24618 0.24796 Eigenvalues --- 0.24965 0.25078 0.25246 0.25365 0.25698 Eigenvalues --- 0.26112 0.26430 0.27768 0.28469 0.28999 Eigenvalues --- 0.29162 0.30031 0.31770 0.31972 0.32114 Eigenvalues --- 0.32616 0.32859 0.32944 0.33013 0.33120 Eigenvalues --- 0.33223 0.33376 0.33491 0.33513 0.33613 Eigenvalues --- 0.33687 0.33818 0.33821 0.33884 0.33952 Eigenvalues --- 0.33983 0.34005 0.34020 0.34023 0.34045 Eigenvalues --- 0.34064 0.34094 0.34165 0.34271 0.34564 Eigenvalues --- 0.34717 0.34744 0.34815 0.34818 0.34823 Eigenvalues --- 0.34833 0.34945 0.34961 0.34981 0.35021 Eigenvalues --- 0.35064 0.35096 0.35239 0.35410 0.35622 Eigenvalues --- 0.36093 0.36389 0.37570 0.38151 0.39210 Eigenvalues --- 0.39739 0.40159 0.40362 0.40731 0.41074 Eigenvalues --- 0.41376 0.41553 0.41993 0.42273 0.42513 Eigenvalues --- 0.42874 0.43228 0.44002 0.44990 0.45226 Eigenvalues --- 0.45343 0.45427 0.45911 0.46171 0.46287 Eigenvalues --- 0.46456 0.46640 0.48802 0.49850 0.50034 Eigenvalues --- 0.52086 0.61598 0.63227 0.75868 0.90190 Eigenvalues --- 4.01406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.93063850D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.97D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3735747487D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 9.67D-06 Info= 0 Equed=N FErr= 6.11D-13 BErr= 7.31D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.60452 -0.16522 -0.57588 0.05567 0.15205 RFO-DIIS coefs: -0.07697 0.00614 0.03524 -0.03555 Iteration 1 RMS(Cart)= 0.00693029 RMS(Int)= 0.00002898 Iteration 2 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 ITry= 1 IFail=0 DXMaxC= 3.07D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75852 0.00002 0.00001 -0.00004 -0.00003 4.75849 R2 4.73987 -0.00007 -0.00073 0.00010 -0.00063 4.73924 R3 3.67328 -0.00008 0.00046 -0.00010 0.00036 3.67364 R4 3.59345 0.00010 0.00029 -0.00014 0.00015 3.59360 R5 4.73550 -0.00001 -0.00020 0.00013 -0.00006 4.73544 R6 4.76031 -0.00002 -0.00079 0.00029 -0.00050 4.75980 R7 3.63718 -0.00040 -0.00055 -0.00180 -0.00234 3.63484 R8 3.62001 0.00001 0.00002 0.00025 0.00026 3.62027 R9 2.62024 0.00000 0.00015 -0.00011 0.00004 2.62028 R10 2.71413 0.00015 -0.00018 0.00022 0.00004 2.71417 R11 2.70228 -0.00002 0.00049 0.00011 0.00060 2.70288 R12 2.04633 -0.00003 0.00002 -0.00013 -0.00012 2.04621 R13 2.65614 -0.00007 0.00007 -0.00007 -0.00000 2.65614 R14 2.05024 0.00000 -0.00001 -0.00001 -0.00002 2.05023 R15 2.58949 -0.00007 0.00004 -0.00006 -0.00003 2.58946 R16 2.05159 -0.00000 0.00000 -0.00001 -0.00000 2.05159 R17 2.68056 0.00003 0.00003 0.00002 0.00004 2.68061 R18 2.67972 -0.00001 0.00010 -0.00009 0.00000 2.67973 R19 2.73331 0.00012 -0.00012 0.00019 0.00007 2.73338 R20 2.05184 -0.00001 -0.00001 -0.00001 -0.00002 2.05182 R21 2.59014 -0.00002 0.00005 0.00001 0.00006 2.59020 R22 2.05038 0.00001 0.00001 -0.00000 0.00001 2.05039 R23 2.65747 -0.00009 0.00009 -0.00013 -0.00004 2.65743 R24 2.04785 0.00008 0.00015 0.00003 0.00019 2.04803 R25 2.61810 0.00011 -0.00015 0.00032 0.00017 2.61827 R26 2.71190 0.00011 0.00003 -0.00009 -0.00006 2.71184 R27 2.69477 -0.00009 -0.00049 -0.00001 -0.00050 2.69426 R28 2.91096 0.00004 -0.00027 0.00031 0.00005 2.91100 R29 2.58188 0.00003 0.00039 0.00030 0.00069 2.58257 R30 2.53623 -0.00030 -0.00046 -0.00040 -0.00086 2.53537 R31 2.92422 -0.00004 0.00003 -0.00019 -0.00016 2.92405 R32 2.92021 0.00003 -0.00009 0.00009 -0.00000 2.92020 R33 2.91418 -0.00001 -0.00019 -0.00011 -0.00030 2.91388 R34 2.05897 -0.00008 -0.00015 -0.00006 -0.00021 2.05876 R35 2.05557 0.00003 0.00004 -0.00004 0.00000 2.05557 R36 2.06646 0.00001 -0.00001 0.00003 0.00003 2.06648 R37 2.06814 -0.00001 0.00004 -0.00004 0.00000 2.06815 R38 2.06206 0.00002 0.00008 0.00001 0.00009 2.06215 R39 2.06264 -0.00003 0.00006 -0.00008 -0.00002 2.06262 R40 2.05770 0.00002 0.00009 -0.00002 0.00007 2.05777 R41 2.06214 0.00003 0.00007 0.00004 0.00012 2.06226 R42 2.06576 0.00000 -0.00004 0.00004 -0.00000 2.06576 R43 2.66395 -0.00004 0.00033 -0.00039 -0.00006 2.66389 R44 2.65819 0.00013 0.00002 0.00044 0.00046 2.65865 R45 2.69415 -0.00005 -0.00028 -0.00003 -0.00031 2.69385 R46 2.64160 0.00006 -0.00002 0.00017 0.00015 2.64175 R47 2.85060 0.00000 0.00002 0.00004 0.00005 2.85065 R48 2.05243 0.00000 0.00001 0.00000 0.00001 2.05243 R49 2.63240 -0.00005 0.00001 -0.00014 -0.00013 2.63227 R50 2.05160 -0.00000 -0.00001 -0.00000 -0.00001 2.05159 R51 2.62919 0.00002 -0.00001 0.00005 0.00003 2.62923 R52 2.05293 0.00000 -0.00000 0.00001 0.00000 2.05293 R53 2.64427 -0.00004 0.00002 -0.00015 -0.00013 2.64414 R54 2.84709 0.00007 0.00045 0.00003 0.00047 2.84756 R55 2.06263 -0.00001 -0.00021 -0.00001 -0.00022 2.06241 R56 2.06491 0.00000 -0.00001 0.00002 0.00001 2.06492 R57 2.07005 -0.00003 0.00014 -0.00008 0.00006 2.07012 R58 2.06607 0.00001 0.00014 -0.00000 0.00014 2.06620 R59 2.05732 0.00007 -0.00012 0.00007 -0.00004 2.05727 R60 2.06874 -0.00003 0.00009 -0.00008 0.00001 2.06875 R61 2.54776 0.00006 0.00021 -0.00024 -0.00002 2.54774 R62 2.52827 0.00013 0.00002 -0.00001 -0.00000 2.52827 R63 2.82142 0.00001 0.00004 -0.00021 -0.00017 2.82125 R64 2.68285 0.00006 0.00013 -0.00010 0.00003 2.68288 R65 2.06713 -0.00003 0.00017 -0.00003 0.00013 2.06727 R66 2.06289 0.00007 0.00014 0.00011 0.00025 2.06314 R67 2.05598 -0.00003 -0.00004 -0.00013 -0.00017 2.05581 R68 2.66634 0.00014 0.00017 0.00002 0.00019 2.66653 R69 2.66513 0.00005 -0.00004 -0.00014 -0.00017 2.66495 R70 2.84371 -0.00000 0.00009 -0.00007 0.00001 2.84372 R71 2.63640 -0.00004 -0.00008 0.00000 -0.00008 2.63632 R72 2.06480 0.00002 0.00000 -0.00002 -0.00001 2.06478 R73 2.05790 -0.00014 0.00023 -0.00006 0.00017 2.05807 R74 2.07160 0.00002 0.00001 -0.00003 -0.00002 2.07158 R75 2.05229 0.00002 -0.00001 0.00001 0.00001 2.05230 R76 2.63360 0.00000 0.00003 0.00005 0.00008 2.63368 R77 2.05152 -0.00000 0.00001 -0.00001 0.00000 2.05152 R78 2.62583 -0.00004 -0.00007 -0.00005 -0.00011 2.62572 R79 2.05313 0.00000 -0.00002 0.00001 -0.00001 2.05312 R80 2.64757 -0.00001 0.00007 0.00004 0.00010 2.64768 R81 2.85397 0.00001 -0.00012 0.00002 -0.00010 2.85387 R82 2.07041 0.00002 -0.00002 0.00009 0.00006 2.07048 R83 2.06574 0.00000 -0.00010 0.00004 -0.00006 2.06568 R84 2.06343 -0.00002 0.00025 -0.00025 0.00000 2.06344 A1 1.94465 -0.00006 0.00076 -0.00054 0.00022 1.94487 A2 1.94116 0.00005 0.00085 0.00049 0.00135 1.94251 A3 2.08950 -0.00001 0.00114 -0.00032 0.00082 2.09032 A4 2.20297 0.00002 -0.00083 -0.00025 -0.00108 2.20188 A5 1.97594 0.00007 -0.00218 0.00073 -0.00145 1.97449 A6 1.21875 -0.00005 -0.00009 0.00013 0.00003 1.21878 A7 1.97995 0.00010 0.00157 0.00002 0.00159 1.98154 A8 2.07207 -0.00005 -0.00163 -0.00039 -0.00203 2.07004 A9 2.13322 -0.00001 -0.00431 0.00099 -0.00334 2.12988 A10 2.01551 -0.00006 0.00207 -0.00051 0.00156 2.01708 A11 1.92350 -0.00008 0.00161 -0.00021 0.00141 1.92491 A12 1.22385 0.00007 -0.00006 0.00019 0.00014 1.22399 A13 2.09138 0.00001 0.00004 -0.00009 -0.00006 2.09132 A14 2.02231 -0.00029 -0.00003 0.00001 -0.00003 2.02229 A15 2.16877 0.00028 0.00009 0.00008 0.00017 2.16894 A16 2.06324 -0.00005 0.00007 -0.00005 0.00002 2.06326 A17 2.14153 0.00008 -0.00008 0.00017 0.00010 2.14162 A18 2.07830 -0.00003 -0.00000 -0.00012 -0.00012 2.07818 A19 2.08984 0.00001 0.00001 -0.00001 0.00000 2.08984 A20 2.07865 -0.00004 -0.00004 -0.00004 -0.00009 2.07857 A21 2.11463 0.00002 0.00004 0.00005 0.00009 2.11472 A22 2.11101 -0.00001 0.00000 0.00005 0.00005 2.11106 A23 2.10720 0.00003 0.00008 0.00003 0.00011 2.10731 A24 2.06496 -0.00003 -0.00008 -0.00008 -0.00015 2.06480 A25 2.06553 -0.00014 0.00019 -0.00020 -0.00002 2.06551 A26 2.10932 0.00005 -0.00008 0.00000 -0.00008 2.10924 A27 2.10829 0.00009 -0.00011 0.00020 0.00009 2.10838 A28 2.06341 -0.00001 -0.00001 -0.00002 -0.00003 2.06338 A29 2.10956 0.00002 -0.00003 0.00004 0.00001 2.10956 A30 2.11022 -0.00002 0.00004 -0.00002 0.00002 2.11024 A31 2.11395 0.00002 0.00002 0.00004 0.00006 2.11402 A32 2.07975 -0.00004 0.00013 -0.00019 -0.00006 2.07969 A33 2.08948 0.00003 -0.00016 0.00015 -0.00001 2.08947 A34 2.08695 -0.00002 0.00016 0.00001 0.00017 2.08712 A35 2.13396 0.00007 -0.00020 0.00021 0.00000 2.13397 A36 2.06226 -0.00006 0.00005 -0.00022 -0.00017 2.06209 A37 2.10119 0.00000 0.00012 -0.00005 0.00008 2.10127 A38 2.01488 -0.00047 -0.00058 -0.00035 -0.00092 2.01396 A39 2.16711 0.00046 0.00045 0.00039 0.00085 2.16796 A40 2.03776 -0.00014 0.00010 -0.00007 0.00003 2.03780 A41 2.21153 0.00029 -0.00021 0.00027 0.00006 2.21158 A42 2.03360 -0.00015 0.00009 -0.00021 -0.00012 2.03347 A43 2.18157 -0.00006 0.00019 -0.00022 -0.00003 2.18154 A44 2.20399 0.00001 -0.00032 0.00000 -0.00033 2.20367 A45 1.89760 0.00006 0.00014 0.00021 0.00035 1.89795 A46 1.93207 0.00003 -0.00044 0.00008 -0.00036 1.93171 A47 1.91821 0.00004 -0.00032 0.00023 -0.00009 1.91812 A48 1.94861 -0.00008 0.00026 -0.00025 0.00001 1.94861 A49 1.87684 -0.00008 0.00015 -0.00021 -0.00006 1.87678 A50 1.87558 0.00006 0.00023 -0.00012 0.00011 1.87569 A51 1.91069 0.00004 0.00014 0.00026 0.00040 1.91109 A52 1.95103 0.00000 -0.00046 -0.00004 -0.00050 1.95053 A53 1.96301 0.00001 0.00006 0.00017 0.00023 1.96324 A54 1.88000 0.00002 0.00016 -0.00008 0.00008 1.88008 A55 1.90579 -0.00001 0.00001 0.00003 0.00004 1.90584 A56 1.87695 -0.00001 0.00021 -0.00000 0.00021 1.87715 A57 1.88371 -0.00001 0.00004 -0.00009 -0.00005 1.88367 A58 1.88978 -0.00004 0.00043 -0.00031 0.00012 1.88989 A59 1.94532 -0.00004 -0.00017 -0.00009 -0.00026 1.94506 A60 1.95520 0.00005 -0.00017 0.00027 0.00010 1.95531 A61 1.88014 0.00003 -0.00004 0.00013 0.00008 1.88022 A62 1.88313 -0.00000 -0.00013 0.00004 -0.00008 1.88304 A63 1.90763 0.00000 0.00009 -0.00004 0.00005 1.90768 A64 1.96632 0.00001 0.00011 0.00008 0.00018 1.96650 A65 1.94472 -0.00002 -0.00019 -0.00002 -0.00021 1.94452 A66 1.89073 0.00003 0.00008 -0.00008 0.00000 1.89073 A67 1.89812 0.00000 -0.00013 0.00010 -0.00003 1.89809 A68 1.88030 -0.00001 0.00007 -0.00004 0.00003 1.88033 A69 1.88065 -0.00001 0.00006 -0.00004 0.00002 1.88068 A70 2.11851 0.00001 0.00008 0.00001 0.00009 2.11860 A71 2.05939 0.00012 0.00025 0.00031 0.00056 2.05995 A72 2.10134 -0.00013 -0.00040 -0.00036 -0.00076 2.10058 A73 2.06531 -0.00004 -0.00006 -0.00012 -0.00018 2.06513 A74 2.12168 0.00013 0.00054 0.00032 0.00086 2.12254 A75 2.09491 -0.00009 -0.00053 -0.00020 -0.00073 2.09418 A76 2.07592 -0.00003 0.00000 -0.00015 -0.00015 2.07578 A77 2.11155 0.00003 -0.00003 0.00019 0.00016 2.11172 A78 2.09563 -0.00001 0.00002 -0.00005 -0.00002 2.09561 A79 2.09601 0.00001 -0.00007 0.00008 0.00001 2.09602 A80 2.09044 0.00000 0.00006 -0.00005 0.00001 2.09045 A81 2.09664 -0.00001 0.00001 -0.00003 -0.00002 2.09662 A82 2.09553 -0.00000 0.00013 -0.00005 0.00008 2.09561 A83 2.11483 0.00000 0.00010 -0.00007 0.00003 2.11486 A84 2.07283 -0.00000 -0.00023 0.00012 -0.00012 2.07271 A85 2.06293 -0.00002 -0.00013 0.00006 -0.00007 2.06286 A86 2.13434 0.00001 0.00014 0.00005 0.00020 2.13453 A87 2.08580 0.00000 -0.00001 -0.00010 -0.00011 2.08569 A88 1.97082 -0.00001 -0.00009 -0.00005 -0.00014 1.97068 A89 1.93123 -0.00000 0.00026 -0.00015 0.00011 1.93134 A90 1.93250 0.00001 -0.00029 0.00018 -0.00011 1.93239 A91 1.88855 -0.00001 0.00034 -0.00029 0.00005 1.88861 A92 1.85704 0.00003 -0.00014 0.00033 0.00019 1.85723 A93 1.87987 -0.00000 -0.00009 -0.00001 -0.00010 1.87977 A94 1.93848 -0.00004 -0.00003 -0.00031 -0.00034 1.93814 A95 1.96831 0.00006 0.00006 0.00019 0.00025 1.96856 A96 1.92406 0.00001 0.00043 0.00009 0.00052 1.92458 A97 1.88030 -0.00001 -0.00020 -0.00011 -0.00030 1.88000 A98 1.88176 -0.00002 -0.00028 -0.00017 -0.00045 1.88131 A99 1.86737 0.00000 -0.00002 0.00031 0.00030 1.86766 A100 1.92732 -0.00012 -0.00047 -0.00008 -0.00053 1.92679 A101 2.14153 -0.00005 -0.00007 -0.00026 -0.00035 2.14119 A102 2.21347 0.00017 0.00058 0.00037 0.00094 2.21441 A103 2.23693 -0.00004 -0.00069 -0.00032 -0.00102 2.23591 A104 1.55952 -0.00002 -0.00024 -0.00029 -0.00053 1.55900 A105 2.11162 -0.00006 -0.00211 0.00003 -0.00209 2.10954 A106 1.60371 0.00001 0.00007 -0.00009 -0.00002 1.60369 A107 2.38969 0.00000 -0.00065 -0.00030 -0.00096 2.38872 A108 2.28739 -0.00000 0.00066 0.00052 0.00118 2.28857 A109 2.41842 0.00001 0.00164 0.00140 0.00301 2.42143 A110 1.55323 0.00012 0.00047 0.00040 0.00085 1.55408 A111 2.12291 -0.00014 0.00085 0.00010 0.00088 2.12379 A112 1.56522 -0.00006 0.00031 -0.00046 -0.00017 1.56505 A113 2.46562 -0.00010 -0.00157 0.00008 -0.00149 2.46413 A114 2.21527 0.00015 0.00023 0.00012 0.00033 2.21560 A115 1.90120 -0.00000 -0.00033 0.00007 -0.00026 1.90095 A116 1.91740 -0.00012 -0.00032 -0.00064 -0.00096 1.91644 A117 1.94171 0.00010 0.00061 0.00038 0.00099 1.94270 A118 1.86462 -0.00002 -0.00054 -0.00034 -0.00088 1.86373 A119 1.91658 0.00004 0.00040 0.00072 0.00112 1.91770 A120 1.92065 -0.00000 0.00014 -0.00022 -0.00008 1.92057 A121 2.05752 0.00028 -0.00042 0.00044 0.00002 2.05753 A122 2.11266 -0.00022 0.00036 -0.00028 0.00007 2.11273 A123 2.11056 -0.00006 0.00007 -0.00013 -0.00006 2.11049 A124 2.11385 0.00018 0.00007 0.00015 0.00022 2.11407 A125 2.07055 -0.00003 -0.00005 -0.00000 -0.00005 2.07050 A126 2.09817 -0.00015 0.00003 -0.00016 -0.00013 2.09804 A127 1.93402 -0.00002 0.00033 -0.00035 -0.00001 1.93401 A128 1.95272 -0.00002 -0.00005 -0.00005 -0.00010 1.95263 A129 1.93502 0.00005 -0.00009 0.00019 0.00010 1.93512 A130 1.88746 0.00004 0.00013 0.00030 0.00043 1.88789 A131 1.87904 -0.00007 0.00007 -0.00037 -0.00029 1.87875 A132 1.87268 0.00002 -0.00042 0.00029 -0.00013 1.87254 A133 2.07430 -0.00001 -0.00014 0.00003 -0.00011 2.07419 A134 2.11277 0.00005 0.00002 0.00006 0.00008 2.11285 A135 2.09611 -0.00004 0.00013 -0.00010 0.00003 2.09614 A136 2.09791 -0.00003 0.00014 -0.00003 0.00011 2.09802 A137 2.08756 0.00001 0.00004 -0.00011 -0.00007 2.08749 A138 2.09736 0.00002 -0.00018 0.00013 -0.00006 2.09730 A139 2.09413 0.00003 -0.00008 0.00013 0.00005 2.09417 A140 2.11748 -0.00001 0.00002 -0.00001 0.00001 2.11748 A141 2.07138 -0.00002 0.00007 -0.00013 -0.00006 2.07133 A142 2.06306 0.00004 -0.00004 0.00011 0.00007 2.06313 A143 2.14832 0.00000 -0.00005 -0.00007 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0.00469 -0.00072 0.00397 1.46183 D210 -0.61484 0.00002 0.00459 -0.00065 0.00394 -0.61090 D211 -2.69459 0.00001 0.00432 -0.00057 0.00375 -2.69084 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.030698 0.001800 NO RMS Displacement 0.006936 0.001200 NO Predicted change in Energy=-9.394381D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 10:56:56 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.99D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.280859 -0.205421 -0.928442 2 13 0 2.802044 0.111965 0.780272 3 6 0 -1.210280 2.546940 -0.196809 4 6 0 -2.388814 3.276136 -0.241162 5 1 0 -3.320890 2.753906 -0.065129 6 6 0 -2.419996 4.652734 -0.523339 7 1 0 -3.369771 5.176796 -0.542538 8 6 0 -1.244005 5.306463 -0.782886 9 1 0 -1.232956 6.369301 -1.004007 10 6 0 -0.009308 4.608141 -0.775441 11 6 0 1.177555 5.336143 -1.044207 12 1 0 1.092038 6.397725 -1.255487 13 6 0 2.400274 4.716812 -1.032801 14 1 0 3.311280 5.270421 -1.234922 15 6 0 2.467985 3.339212 -0.758611 16 1 0 3.430854 2.841828 -0.751260 17 6 0 1.339120 2.582118 -0.489989 18 6 0 0.039890 3.191498 -0.487521 19 6 0 -2.013382 0.740028 1.220686 20 6 0 -1.905839 1.401351 2.607779 21 6 0 -1.702517 0.332795 3.708286 22 1 0 -0.821946 -0.279948 3.518441 23 1 0 -2.569474 -0.313583 3.825769 24 1 0 -1.542209 0.856253 4.654920 25 6 0 -3.212526 2.160145 2.931460 26 1 0 -3.100595 2.633996 3.911606 27 1 0 -4.065077 1.481184 2.986029 28 1 0 -3.422021 2.944430 2.201827 29 6 0 -0.712968 2.375576 2.682515 30 1 0 -0.888957 3.297725 2.130769 31 1 0 0.202858 1.913358 2.310287 32 1 0 -0.550538 2.640445 3.730580 33 6 0 -3.510107 -1.222058 1.728657 34 6 0 -4.898338 -1.004222 1.840614 35 6 0 -5.646765 -1.885564 2.626340 36 1 0 -6.714548 -1.717655 2.732455 37 6 0 -5.045655 -2.974115 3.254033 38 1 0 -5.640174 -3.647242 3.864026 39 6 0 -3.684522 -3.205632 3.082265 40 1 0 -3.215275 -4.065923 3.551190 41 6 0 -2.895894 -2.347340 2.308173 42 6 0 -5.588832 0.102019 1.082310 43 1 0 -5.049182 1.049546 1.127968 44 1 0 -6.597268 0.264352 1.470529 45 1 0 -5.677628 -0.152739 0.020593 46 6 0 -1.436123 -2.661521 2.105703 47 1 0 -0.985703 -3.044729 3.025359 48 1 0 -0.858068 -1.794741 1.789904 49 1 0 -1.316544 -3.425728 1.331017 50 6 0 1.614062 0.287421 -1.216882 51 53 0 -3.888256 0.829451 -2.567366 52 53 0 -1.280939 -2.318883 -1.835637 53 53 0 2.106990 -0.689761 3.050425 54 53 0 5.222863 0.795797 0.652784 55 7 0 -1.348604 1.154841 0.101000 56 7 0 -2.756505 -0.332487 0.908374 57 7 0 1.577502 1.201377 -0.226423 58 7 0 2.284394 -0.801151 -0.822356 59 6 0 1.020410 0.534642 -2.564223 60 1 0 1.635391 1.268373 -3.093527 61 1 0 0.027384 0.975191 -2.455710 62 1 0 0.959432 -0.383894 -3.143940 63 6 0 2.635425 -1.922522 -1.619163 64 6 0 2.291780 -3.205071 -1.141576 65 6 0 1.642350 -3.385935 0.203805 66 6 0 2.606281 -4.316256 -1.924273 67 1 0 2.321399 -5.303108 -1.571534 68 6 0 3.277941 -4.174499 -3.137175 69 1 0 3.511849 -5.048329 -3.737402 70 6 0 3.677379 -2.911672 -3.557108 71 1 0 4.246688 -2.799719 -4.475672 72 6 0 3.383647 -1.767040 -2.804384 73 6 0 3.934738 -0.437866 -3.262967 74 1 0 3.306785 0.030202 -4.029149 75 1 0 4.923542 -0.582018 -3.706111 76 1 0 4.047913 0.267657 -2.437300 77 1 0 1.148412 -4.358380 0.268843 78 1 0 0.900307 -2.614127 0.403278 79 1 0 2.387081 -3.337161 1.006754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544888 0.0337093 0.0329537 Leave Link 202 at Sun Oct 29 10:56:57 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5609.3814717613 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648506505 Hartrees. Nuclear repulsion after empirical dispersion term = 5609.1166211109 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 10:56:57 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30030 LenP2D= 87692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 774 768 768 774 774 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 10:57:00 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 10:57:00 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001981 -0.000213 0.000352 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97827448231 Leave Link 401 at Sun Oct 29 10:57:09 2023, MaxMem= 1073741824 cpu: 69.6 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28595150016 DIIS: error= 3.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28595150016 IErMin= 1 ErrMin= 3.45D-04 ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=8.03D-03 OVMax= 2.35D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28612204450 Delta-E= -0.000170544344 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28612204450 IErMin= 2 ErrMin= 3.63D-05 ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.106D+01 Coeff: -0.590D-01 0.106D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=2.85D-04 DE=-1.71D-04 OVMax= 8.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28628040951 Delta-E= -0.000158365009 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28628040951 IErMin= 1 ErrMin= 3.54D-04 ErrMax= 3.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=2.85D-04 DE=-1.58D-04 OVMax= 1.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2029.28630035187 Delta-E= -0.000019942356 Rises=F Damp=F DIIS: error= 9.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28630035187 IErMin= 2 ErrMin= 9.96D-05 ErrMax= 9.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D+00 0.671D+00 Coeff: 0.329D+00 0.671D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.04D-03 DE=-1.99D-05 OVMax= 2.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.00D+00 E= -2029.28628912076 Delta-E= 0.000011231106 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28630035187 IErMin= 2 ErrMin= 9.96D-05 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.489D-02 0.570D+00 0.425D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: 0.221D-02 0.585D+00 0.413D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=5.42D-04 DE= 1.12D-05 OVMax= 1.60D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.01D+00 4.80D-01 E= -2029.28631491270 Delta-E= -0.000025791936 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28631491270 IErMin= 4 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.387D+00 0.279D+00 0.338D+00 Coeff: -0.386D-02 0.387D+00 0.279D+00 0.338D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=9.76D-05 DE=-2.58D-05 OVMax= 2.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 1.01D+00 4.45D-01 3.70D-01 E= -2029.28631569594 Delta-E= -0.000000783247 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28631569594 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.214D+00 0.154D+00 0.195D+00 0.439D+00 Coeff: -0.234D-02 0.214D+00 0.154D+00 0.195D+00 0.439D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.54D-05 DE=-7.83D-07 OVMax= 2.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.01D+00 4.44D-01 3.73D-01 7.49D-01 E= -2029.28631570244 Delta-E= -0.000000006497 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28631570244 IErMin= 6 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 6.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-03 0.877D-01 0.627D-01 0.811D-01 0.255D+00 0.514D+00 Coeff: -0.992D-03 0.877D-01 0.627D-01 0.811D-01 0.255D+00 0.514D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=3.44D-06 DE=-6.50D-09 OVMax= 6.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.01D+00 4.44D-01 3.72D-01 7.71D-01 CP: 8.49D-01 E= -2029.28631570283 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28631570283 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-11 BMatP= 4.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.186D-01 0.132D-01 0.177D-01 0.883D-01 0.331D+00 Coeff-Com: 0.532D+00 Coeff: -0.223D-03 0.186D-01 0.132D-01 0.177D-01 0.883D-01 0.331D+00 Coeff: 0.532D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.57D-06 DE=-3.87D-10 OVMax= 2.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.01D+00 4.44D-01 3.73D-01 7.80D-01 CP: 8.73D-01 6.69D-01 E= -2029.28631570291 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28631570291 IErMin= 8 ErrMin= 7.28D-08 ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 8.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.184D-03 0.693D-04 0.543D-03 0.224D-01 0.141D+00 Coeff-Com: 0.338D+00 0.497D+00 Coeff: -0.105D-04 0.184D-03 0.693D-04 0.543D-03 0.224D-01 0.141D+00 Coeff: 0.338D+00 0.497D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=5.31D-07 DE=-8.73D-11 OVMax= 8.49D-07 SCF Done: E(RB3LYP) = -2029.28631570 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0225 KE= 1.984617747497D+03 PE=-1.593385318624D+04 EE= 6.310832501928D+03 Leave Link 502 at Sun Oct 29 11:00:51 2023, MaxMem= 1073741824 cpu: 1773.0 elap: 222.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30030 LenP2D= 87692. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:00:53 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:00:54 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:02:30 2023, MaxMem= 1073741824 cpu: 767.3 elap: 96.1 (Enter /opt/g16/l716.exe) Dipole =-1.00625295D+00 1.17312478D+00 1.98823333D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000042360 -0.000037976 -0.000031691 2 13 0.000178438 0.000052529 0.000056040 3 6 0.000167589 -0.000028421 -0.000000589 4 6 -0.000043125 0.000022720 0.000002783 5 1 0.000008324 -0.000008804 0.000008614 6 6 -0.000010988 -0.000017109 0.000013788 7 1 0.000008574 0.000004281 -0.000012854 8 6 0.000032089 0.000012454 -0.000011761 9 1 0.000000688 0.000000641 0.000003912 10 6 -0.000038872 -0.000013140 -0.000003981 11 6 0.000043276 0.000006401 0.000016116 12 1 -0.000004352 -0.000000251 -0.000006506 13 6 -0.000051423 -0.000051275 -0.000007308 14 1 0.000002727 0.000011267 0.000009934 15 6 -0.000020859 0.000086136 -0.000022814 16 1 -0.000017225 -0.000037424 -0.000036769 17 6 0.000043278 -0.000078716 0.000130142 18 6 -0.000041799 -0.000039908 -0.000022043 19 6 0.000184271 -0.000085336 0.000112531 20 6 -0.000054793 -0.000050084 -0.000060373 21 6 0.000007293 0.000045221 0.000050645 22 1 -0.000007109 -0.000028844 0.000008209 23 1 0.000010416 -0.000003320 -0.000008919 24 1 -0.000005993 0.000004237 -0.000011338 25 6 0.000066429 0.000021177 -0.000003571 26 1 -0.000031657 -0.000015059 0.000002887 27 1 0.000004323 0.000000944 0.000032424 28 1 0.000014990 -0.000001145 -0.000006944 29 6 -0.000000274 0.000021409 0.000028013 30 1 0.000012502 -0.000029160 -0.000044507 31 1 0.000014560 -0.000008562 -0.000019182 32 1 -0.000003113 0.000000428 -0.000024533 33 6 0.000145746 0.000034641 0.000028925 34 6 -0.000085997 0.000004665 0.000008169 35 6 -0.000010299 -0.000046021 -0.000018513 36 1 0.000005387 0.000007496 -0.000002887 37 6 0.000038120 0.000020189 0.000014534 38 1 -0.000003039 -0.000007238 -0.000001890 39 6 -0.000063938 -0.000003169 0.000034815 40 1 0.000012009 -0.000016457 0.000002260 41 6 -0.000037447 -0.000012319 0.000022231 42 6 -0.000044039 0.000035299 0.000007018 43 1 0.000013020 0.000001806 -0.000024761 44 1 0.000015141 0.000004650 -0.000002215 45 1 0.000013117 -0.000027285 -0.000010295 46 6 0.000021667 -0.000016642 -0.000007531 47 1 0.000005519 0.000019080 -0.000024805 48 1 -0.000009705 0.000052466 0.000013812 49 1 0.000045782 -0.000031524 -0.000046145 50 6 0.000067284 0.000024768 0.000046708 51 53 0.000018272 -0.000029826 -0.000001259 52 53 0.000069606 0.000028108 0.000077374 53 53 -0.000004446 0.000008993 -0.000027835 54 53 0.000041779 0.000038948 0.000058215 55 7 -0.000108537 0.000049098 -0.000035932 56 7 -0.000120328 0.000150297 -0.000078285 57 7 -0.000266822 0.000007033 -0.000244672 58 7 -0.000095386 -0.000004489 0.000088810 59 6 -0.000099872 0.000001030 0.000056234 60 1 0.000078973 0.000005906 -0.000004402 61 1 -0.000016489 -0.000024228 0.000003432 62 1 -0.000024134 0.000016550 0.000008630 63 6 0.000140681 -0.000093582 -0.000060685 64 6 -0.000048107 -0.000014668 -0.000014011 65 6 0.000121693 0.000158915 -0.000009438 66 6 0.000033812 0.000035386 -0.000007501 67 1 -0.000022989 -0.000025605 0.000002493 68 6 -0.000005373 0.000011174 -0.000010230 69 1 0.000028936 -0.000017538 -0.000007470 70 6 -0.000019455 0.000021010 -0.000004285 71 1 0.000000166 0.000025486 -0.000003951 72 6 -0.000035343 0.000017577 0.000068367 73 6 -0.000003494 0.000034358 -0.000054672 74 1 -0.000026920 0.000015169 0.000001225 75 1 -0.000007775 -0.000003359 0.000009736 76 1 0.000001011 0.000014409 0.000012871 77 1 -0.000028447 -0.000039551 -0.000011108 78 1 -0.000150916 -0.000140282 0.000036484 79 1 -0.000004248 -0.000046035 -0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266822 RMS 0.000052958 Leave Link 716 at Sun Oct 29 11:02:30 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675708 RMS 0.000085236 Search for a local minimum. Step number 71 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85236D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 DE= -7.09D-06 DEPred=-9.39D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.3345D+00 2.1816D-01 Trust test= 7.55D-01 RLast= 7.27D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00107 0.00117 0.00229 0.00271 0.00333 Eigenvalues --- 0.00357 0.00429 0.00522 0.00738 0.00793 Eigenvalues --- 0.01071 0.01305 0.01488 0.01515 0.01556 Eigenvalues --- 0.01581 0.01587 0.01647 0.01726 0.01769 Eigenvalues --- 0.01818 0.01868 0.01897 0.01932 0.01955 Eigenvalues --- 0.01983 0.02000 0.02018 0.02026 0.02059 Eigenvalues --- 0.02074 0.02088 0.02104 0.02106 0.02114 Eigenvalues --- 0.02130 0.02135 0.02142 0.02153 0.02155 Eigenvalues --- 0.02163 0.02213 0.02270 0.02300 0.02522 Eigenvalues --- 0.02695 0.02876 0.03100 0.03386 0.04150 Eigenvalues --- 0.04342 0.04612 0.05234 0.05257 0.05276 Eigenvalues --- 0.05305 0.05723 0.05765 0.05809 0.05833 Eigenvalues --- 0.06237 0.06276 0.06837 0.06993 0.07067 Eigenvalues --- 0.07161 0.07229 0.07331 0.07383 0.07389 Eigenvalues --- 0.07451 0.07485 0.07712 0.08401 0.08576 Eigenvalues --- 0.08776 0.08886 0.09022 0.09495 0.10800 Eigenvalues --- 0.12098 0.12514 0.14024 0.14216 0.14967 Eigenvalues --- 0.15394 0.15630 0.15766 0.15813 0.15899 Eigenvalues --- 0.15961 0.15972 0.15983 0.15987 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16015 0.16021 0.16026 0.16030 0.16037 Eigenvalues --- 0.16053 0.16057 0.16090 0.16091 0.16122 Eigenvalues --- 0.16134 0.16164 0.16184 0.16328 0.16392 Eigenvalues --- 0.16679 0.16806 0.17194 0.18602 0.18999 Eigenvalues --- 0.19551 0.20186 0.21701 0.22071 0.22079 Eigenvalues --- 0.22182 0.22236 0.23290 0.23444 0.23521 Eigenvalues --- 0.23809 0.24065 0.24225 0.24655 0.24835 Eigenvalues --- 0.24976 0.25074 0.25265 0.25445 0.25690 Eigenvalues --- 0.26113 0.26466 0.27788 0.28458 0.28912 Eigenvalues --- 0.29078 0.29971 0.31728 0.31963 0.32086 Eigenvalues --- 0.32655 0.32857 0.32954 0.33007 0.33135 Eigenvalues --- 0.33226 0.33391 0.33495 0.33521 0.33618 Eigenvalues --- 0.33686 0.33791 0.33828 0.33890 0.33949 Eigenvalues --- 0.33982 0.34005 0.34020 0.34025 0.34042 Eigenvalues --- 0.34067 0.34087 0.34168 0.34285 0.34602 Eigenvalues --- 0.34712 0.34763 0.34815 0.34819 0.34824 Eigenvalues --- 0.34835 0.34947 0.34968 0.34984 0.35019 Eigenvalues --- 0.35066 0.35102 0.35290 0.35427 0.35485 Eigenvalues --- 0.36188 0.36384 0.37556 0.38134 0.39126 Eigenvalues --- 0.39766 0.40205 0.40360 0.40738 0.41281 Eigenvalues --- 0.41405 0.41573 0.42030 0.42271 0.42518 Eigenvalues --- 0.42874 0.43295 0.43941 0.44995 0.45218 Eigenvalues --- 0.45371 0.45437 0.45906 0.46010 0.46267 Eigenvalues --- 0.46451 0.46649 0.48650 0.49845 0.50026 Eigenvalues --- 0.52217 0.61670 0.63218 0.75609 0.91350 Eigenvalues --- 4.00497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.81765955D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.09D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1672643303D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.53D-06 Info= 0 Equed=N FErr= 8.75D-13 BErr= 6.07D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.01710 0.39221 -0.35443 -0.21908 0.10084 RFO-DIIS coefs: 0.07197 0.05368 -0.08803 0.00123 0.02452 Iteration 1 RMS(Cart)= 0.00601980 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 ITry= 1 IFail=0 DXMaxC= 2.68D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75849 -0.00001 -0.00000 -0.00019 -0.00019 4.75830 R2 4.73924 -0.00003 0.00001 -0.00002 -0.00002 4.73923 R3 3.67364 0.00004 -0.00043 0.00010 -0.00033 3.67331 R4 3.59360 0.00002 0.00041 -0.00031 0.00010 3.59370 R5 4.73544 0.00001 0.00008 -0.00017 -0.00008 4.73535 R6 4.75980 -0.00004 -0.00041 0.00019 -0.00022 4.75958 R7 3.63484 -0.00021 -0.00010 -0.00066 -0.00077 3.63407 R8 3.62027 0.00002 -0.00012 0.00011 0.00001 3.62028 R9 2.62028 -0.00000 0.00005 -0.00006 -0.00002 2.62026 R10 2.71417 0.00028 0.00002 0.00002 0.00004 2.71421 R11 2.70288 -0.00007 -0.00000 -0.00011 -0.00011 2.70277 R12 2.04621 0.00001 -0.00005 0.00003 -0.00002 2.04619 R13 2.65614 -0.00011 -0.00000 -0.00005 -0.00005 2.65608 R14 2.05023 0.00001 0.00001 -0.00001 -0.00000 2.05023 R15 2.58946 -0.00013 0.00000 0.00001 0.00002 2.58948 R16 2.05159 0.00000 0.00000 -0.00001 -0.00001 2.05158 R17 2.68061 0.00000 -0.00001 0.00000 -0.00000 2.68060 R18 2.67973 -0.00003 0.00005 -0.00008 -0.00003 2.67970 R19 2.73338 0.00019 -0.00005 0.00011 0.00006 2.73344 R20 2.05182 -0.00000 -0.00001 -0.00000 -0.00001 2.05181 R21 2.59020 -0.00009 -0.00001 0.00005 0.00005 2.59024 R22 2.05039 0.00000 0.00001 -0.00002 -0.00001 2.05038 R23 2.65743 -0.00013 0.00002 -0.00010 -0.00008 2.65735 R24 2.04803 0.00004 0.00014 -0.00007 0.00007 2.04810 R25 2.61827 0.00008 0.00006 0.00008 0.00014 2.61840 R26 2.71184 0.00027 0.00003 -0.00006 -0.00003 2.71181 R27 2.69426 -0.00003 -0.00019 0.00009 -0.00010 2.69416 R28 2.91100 0.00005 0.00009 0.00006 0.00015 2.91115 R29 2.58257 0.00009 0.00041 -0.00011 0.00029 2.58286 R30 2.53537 -0.00019 -0.00025 -0.00010 -0.00035 2.53502 R31 2.92405 -0.00004 -0.00006 0.00005 -0.00001 2.92405 R32 2.92020 0.00005 0.00001 -0.00001 0.00000 2.92021 R33 2.91388 -0.00000 -0.00011 0.00005 -0.00007 2.91382 R34 2.05876 0.00002 -0.00009 0.00005 -0.00003 2.05873 R35 2.05557 0.00001 0.00002 -0.00003 -0.00001 2.05556 R36 2.06648 0.00001 0.00001 0.00001 0.00002 2.06650 R37 2.06815 -0.00001 0.00002 -0.00004 -0.00003 2.06812 R38 2.06215 0.00001 0.00007 -0.00007 -0.00000 2.06215 R39 2.06262 -0.00000 -0.00005 0.00001 -0.00004 2.06259 R40 2.05777 -0.00004 0.00003 -0.00007 -0.00004 2.05773 R41 2.06226 -0.00001 0.00002 -0.00005 -0.00003 2.06223 R42 2.06576 0.00002 -0.00001 0.00004 0.00003 2.06579 R43 2.66389 -0.00008 0.00027 -0.00043 -0.00015 2.66374 R44 2.65865 0.00001 0.00015 0.00008 0.00023 2.65888 R45 2.69385 0.00003 -0.00005 0.00002 -0.00004 2.69381 R46 2.64175 0.00003 0.00001 0.00010 0.00011 2.64185 R47 2.85065 -0.00000 -0.00004 0.00008 0.00003 2.85069 R48 2.05243 0.00001 0.00002 -0.00001 0.00001 2.05244 R49 2.63227 -0.00002 -0.00008 -0.00004 -0.00012 2.63215 R50 2.05159 0.00000 0.00000 -0.00000 -0.00000 2.05159 R51 2.62923 0.00002 -0.00000 0.00006 0.00006 2.62928 R52 2.05293 0.00001 -0.00000 0.00001 0.00001 2.05294 R53 2.64414 -0.00002 -0.00005 -0.00006 -0.00011 2.64403 R54 2.84756 -0.00006 0.00015 0.00001 0.00016 2.84772 R55 2.06241 0.00001 -0.00004 0.00004 -0.00000 2.06241 R56 2.06492 0.00002 0.00003 -0.00001 0.00002 2.06494 R57 2.07012 -0.00001 -0.00005 -0.00006 -0.00011 2.07001 R58 2.06620 0.00001 0.00005 0.00001 0.00006 2.06626 R59 2.05727 0.00005 0.00001 -0.00001 -0.00000 2.05727 R60 2.06875 -0.00003 0.00004 -0.00007 -0.00003 2.06873 R61 2.54774 0.00012 0.00060 -0.00034 0.00025 2.54799 R62 2.52827 0.00009 -0.00012 -0.00006 -0.00017 2.52810 R63 2.82125 0.00005 -0.00003 0.00012 0.00008 2.82133 R64 2.68288 0.00000 0.00008 -0.00017 -0.00010 2.68278 R65 2.06727 -0.00005 0.00003 -0.00017 -0.00015 2.06712 R66 2.06314 -0.00002 0.00006 -0.00010 -0.00004 2.06310 R67 2.05581 -0.00000 0.00001 -0.00001 -0.00001 2.05580 R68 2.66653 0.00006 0.00004 0.00005 0.00009 2.66662 R69 2.66495 0.00009 0.00001 0.00004 0.00005 2.66500 R70 2.84372 -0.00001 0.00012 0.00005 0.00017 2.84390 R71 2.63632 -0.00002 0.00001 -0.00004 -0.00003 2.63630 R72 2.06478 0.00002 0.00009 -0.00003 0.00006 2.06484 R73 2.05807 -0.00021 0.00008 -0.00021 -0.00013 2.05794 R74 2.07158 0.00003 -0.00004 0.00003 -0.00001 2.07157 R75 2.05230 0.00002 0.00001 0.00000 0.00002 2.05231 R76 2.63368 -0.00001 0.00001 0.00001 0.00002 2.63370 R77 2.05152 -0.00000 0.00001 -0.00002 -0.00001 2.05151 R78 2.62572 0.00001 -0.00001 0.00001 0.00000 2.62572 R79 2.05312 0.00000 -0.00000 0.00000 -0.00000 2.05312 R80 2.64768 -0.00004 0.00001 -0.00003 -0.00002 2.64766 R81 2.85387 0.00006 -0.00011 0.00024 0.00013 2.85400 R82 2.07048 -0.00000 0.00004 -0.00004 0.00000 2.07048 R83 2.06568 0.00001 -0.00001 0.00001 -0.00001 2.06567 R84 2.06344 -0.00000 0.00006 -0.00011 -0.00005 2.06339 A1 1.94487 -0.00010 0.00036 -0.00027 0.00009 1.94496 A2 1.94251 0.00001 0.00035 0.00030 0.00064 1.94315 A3 2.09032 -0.00007 0.00005 -0.00045 -0.00040 2.08992 A4 2.20188 0.00014 -0.00078 -0.00003 -0.00081 2.20107 A5 1.97449 0.00010 -0.00021 0.00052 0.00030 1.97479 A6 1.21878 -0.00005 0.00005 -0.00001 0.00004 1.21882 A7 1.98154 0.00005 0.00011 0.00012 0.00023 1.98177 A8 2.07004 0.00005 0.00091 0.00019 0.00110 2.07115 A9 2.12988 0.00008 -0.00205 0.00083 -0.00120 2.12868 A10 2.01708 -0.00015 -0.00054 -0.00074 -0.00130 2.01578 A11 1.92491 -0.00011 0.00145 -0.00058 0.00086 1.92577 A12 1.22399 0.00006 0.00003 0.00012 0.00013 1.22412 A13 2.09132 0.00001 -0.00001 0.00003 0.00002 2.09134 A14 2.02229 -0.00047 0.00025 0.00008 0.00034 2.02262 A15 2.16894 0.00046 -0.00026 -0.00013 -0.00039 2.16855 A16 2.06326 -0.00006 0.00003 -0.00005 -0.00002 2.06324 A17 2.14162 0.00012 -0.00006 0.00004 -0.00002 2.14161 A18 2.07818 -0.00006 0.00002 0.00001 0.00004 2.07822 A19 2.08984 0.00002 -0.00000 0.00002 0.00002 2.08986 A20 2.07857 -0.00004 0.00003 -0.00002 0.00001 2.07858 A21 2.11472 0.00002 -0.00002 -0.00001 -0.00003 2.11469 A22 2.11106 -0.00002 0.00000 -0.00001 -0.00001 2.11105 A23 2.10731 0.00003 0.00002 0.00000 0.00002 2.10734 A24 2.06480 -0.00001 -0.00003 0.00001 -0.00002 2.06478 A25 2.06551 -0.00026 0.00004 -0.00003 0.00002 2.06553 A26 2.10924 0.00012 -0.00004 0.00000 -0.00004 2.10920 A27 2.10838 0.00014 -0.00001 0.00003 0.00002 2.10840 A28 2.06338 -0.00001 0.00002 -0.00002 0.00000 2.06338 A29 2.10956 0.00004 -0.00000 0.00004 0.00003 2.10960 A30 2.11024 -0.00002 -0.00002 -0.00002 -0.00004 2.11020 A31 2.11402 0.00001 -0.00000 -0.00002 -0.00002 2.11399 A32 2.07969 -0.00005 0.00003 -0.00008 -0.00006 2.07964 A33 2.08947 0.00004 -0.00003 0.00011 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-0.00711 -0.69997 D156 -2.80506 -0.00001 -0.00397 -0.00298 -0.00695 -2.81201 D157 1.39131 -0.00003 -0.00415 -0.00324 -0.00738 1.38393 D158 0.13764 -0.00006 0.00006 -0.00017 -0.00012 0.13752 D159 2.77007 -0.00023 -0.00246 0.00136 -0.00106 2.76901 D160 -2.96374 0.00003 -0.00195 0.00044 -0.00151 -2.96525 D161 -0.33130 -0.00014 -0.00446 0.00197 -0.00246 -0.33376 D162 -0.13818 0.00007 -0.00006 0.00020 0.00015 -0.13803 D163 -3.03672 0.00013 -0.00064 0.00106 0.00041 -3.03631 D164 2.96110 -0.00003 0.00206 -0.00045 0.00163 2.96272 D165 0.06256 0.00003 0.00147 0.00042 0.00188 0.06444 D166 1.23945 -0.00011 0.00139 -0.00082 0.00057 1.24002 D167 -0.79570 -0.00008 0.00151 -0.00103 0.00048 -0.79522 D168 -2.92675 -0.00008 0.00177 -0.00076 0.00101 -2.92575 D169 -1.85502 0.00001 -0.00095 -0.00011 -0.00106 -1.85609 D170 2.39302 0.00003 -0.00083 -0.00033 -0.00116 2.39186 D171 0.26196 0.00003 -0.00057 -0.00006 -0.00063 0.26133 D172 1.29932 -0.00004 0.00143 -0.00108 0.00034 1.29966 D173 -1.76810 0.00000 0.00097 -0.00008 0.00088 -1.76722 D174 -2.23633 -0.00013 0.00245 -0.00273 -0.00028 -2.23661 D175 0.97943 -0.00009 0.00199 -0.00173 0.00026 0.97969 D176 -0.05785 0.00000 -0.00010 -0.00029 -0.00038 -0.05823 D177 3.12029 0.00002 -0.00086 0.00052 -0.00034 3.11995 D178 3.00968 -0.00006 0.00036 -0.00130 -0.00095 3.00873 D179 -0.09537 -0.00004 -0.00040 -0.00050 -0.00090 -0.09627 D180 -3.12286 -0.00000 0.00070 -0.00050 0.00021 -3.12265 D181 0.06985 0.00001 0.00037 0.00066 0.00103 0.07088 D182 0.09515 0.00003 0.00023 0.00053 0.00076 0.09591 D183 -2.99532 0.00004 -0.00010 0.00168 0.00158 -2.99374 D184 2.80593 0.00003 0.00046 0.00130 0.00176 2.80770 D185 0.69754 0.00003 0.00019 0.00146 0.00165 0.69919 D186 -1.39209 -0.00001 0.00027 0.00109 0.00136 -1.39073 D187 -0.37278 0.00001 0.00124 0.00048 0.00172 -0.37106 D188 -2.48117 0.00001 0.00096 0.00064 0.00160 -2.47957 D189 1.71238 -0.00003 0.00104 0.00027 0.00131 1.71369 D190 -3.11544 -0.00000 0.00026 -0.00032 -0.00006 -3.11550 D191 0.02980 0.00002 0.00021 0.00011 0.00031 0.03011 D192 0.06235 0.00001 -0.00050 0.00048 -0.00002 0.06233 D193 -3.07560 0.00003 -0.00056 0.00091 0.00035 -3.07525 D194 -3.13681 -0.00000 -0.00013 0.00011 -0.00001 -3.13682 D195 0.03398 0.00001 0.00016 0.00024 0.00040 0.03439 D196 0.00848 0.00002 -0.00019 0.00055 0.00036 0.00884 D197 -3.10391 0.00003 0.00010 0.00067 0.00077 -3.10314 D198 3.08580 -0.00002 -0.00019 -0.00042 -0.00060 3.08520 D199 -0.03389 -0.00002 -0.00035 -0.00021 -0.00055 -0.03445 D200 -0.02660 -0.00000 0.00010 -0.00029 -0.00019 -0.02679 D201 3.13688 -0.00000 -0.00006 -0.00008 -0.00014 3.13675 D202 -0.02990 -0.00001 0.00015 -0.00017 -0.00002 -0.02991 D203 3.06290 -0.00002 0.00047 -0.00126 -0.00080 3.06210 D204 3.13331 -0.00001 -0.00000 0.00003 0.00003 3.13334 D205 -0.05708 -0.00002 0.00031 -0.00106 -0.00075 -0.05784 D206 -1.73109 -0.00002 0.00198 -0.00219 -0.00021 -1.73130 D207 2.47936 -0.00000 0.00204 -0.00223 -0.00019 2.47918 D208 0.39943 -0.00001 0.00187 -0.00198 -0.00011 0.39931 D209 1.46183 -0.00001 0.00165 -0.00103 0.00062 1.46245 D210 -0.61090 0.00001 0.00171 -0.00107 0.00064 -0.61026 D211 -2.69084 0.00000 0.00154 -0.00082 0.00071 -2.69012 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.026773 0.001800 NO RMS Displacement 0.006017 0.001200 NO Predicted change in Energy=-3.040062D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:02:30 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.15D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.279120 -0.203872 -0.930726 2 13 0 2.798862 0.110542 0.783747 3 6 0 -1.210811 2.546354 -0.191593 4 6 0 -2.389138 3.275950 -0.234628 5 1 0 -3.321332 2.753653 -0.059485 6 6 0 -2.419945 4.652963 -0.514673 7 1 0 -3.369523 5.177427 -0.532581 8 6 0 -1.243860 5.306635 -0.773981 9 1 0 -1.232561 6.369775 -0.993619 10 6 0 -0.009428 4.607830 -0.768519 11 6 0 1.177449 5.335633 -1.037679 12 1 0 1.092172 6.397509 -1.247551 13 6 0 2.399955 4.715793 -1.028322 14 1 0 3.310957 5.269325 -1.230655 15 6 0 2.467337 3.337896 -0.755776 16 1 0 3.430039 2.840097 -0.749415 17 6 0 1.338359 2.580813 -0.487228 18 6 0 0.039432 3.190783 -0.482377 19 6 0 -2.017150 0.737021 1.220924 20 6 0 -1.912084 1.394870 2.609946 21 6 0 -1.709684 0.323178 3.707566 22 1 0 -0.828860 -0.288878 3.516778 23 1 0 -2.576646 -0.323678 3.822302 24 1 0 -1.550479 0.843961 4.655869 25 6 0 -3.219417 2.152199 2.934450 26 1 0 -3.108518 2.623157 3.916091 27 1 0 -4.071776 1.472777 2.986186 28 1 0 -3.428551 2.938585 2.207006 29 6 0 -0.719746 2.369355 2.688957 30 1 0 -0.895363 3.293005 2.139652 31 1 0 0.196746 1.908557 2.316651 32 1 0 -0.558821 2.631307 3.738005 33 6 0 -3.515597 -1.225566 1.721170 34 6 0 -4.903727 -1.006610 1.831157 35 6 0 -5.654468 -1.889532 2.612990 36 1 0 -6.722276 -1.720806 2.717589 37 6 0 -5.055715 -2.980517 3.238567 38 1 0 -5.652076 -3.654905 3.845360 39 6 0 -3.694439 -3.212857 3.068810 40 1 0 -3.227014 -4.074999 3.536162 41 6 0 -2.903488 -2.353101 2.298829 42 6 0 -5.592047 0.102582 1.075154 43 1 0 -5.052153 1.049730 1.125518 44 1 0 -6.601199 0.264085 1.461884 45 1 0 -5.678798 -0.148419 0.012433 46 6 0 -1.443284 -2.667613 2.099381 47 1 0 -0.993936 -3.046485 3.021391 48 1 0 -0.865201 -1.801990 1.780485 49 1 0 -1.322330 -3.435431 1.328508 50 6 0 1.619051 0.288059 -1.217866 51 53 0 -3.883885 0.833416 -2.570548 52 53 0 -1.275495 -2.314469 -1.840474 53 53 0 2.096907 -0.701436 3.048077 54 53 0 5.217658 0.803212 0.668441 55 7 0 -1.349026 1.153783 0.103768 56 7 0 -2.759052 -0.334974 0.904748 57 7 0 1.576877 1.199813 -0.225422 58 7 0 2.289699 -0.800087 -0.823014 59 6 0 1.028937 0.536271 -2.566628 60 1 0 1.643290 1.272291 -3.093318 61 1 0 0.034562 0.974172 -2.460001 62 1 0 0.971588 -0.381553 -3.147833 63 6 0 2.646142 -1.918623 -1.621312 64 6 0 2.303302 -3.203303 -1.148765 65 6 0 1.649252 -3.389877 0.193698 66 6 0 2.623053 -4.311361 -1.933739 67 1 0 2.338976 -5.299911 -1.585103 68 6 0 3.299256 -4.164565 -3.143528 69 1 0 3.537152 -5.036141 -3.745449 70 6 0 3.698410 -2.899761 -3.557745 71 1 0 4.271632 -2.783857 -4.473380 72 6 0 3.399372 -1.758047 -2.802704 73 6 0 3.951084 -0.426569 -3.254036 74 1 0 3.326242 0.043733 -4.021395 75 1 0 4.942030 -0.568168 -3.693190 76 1 0 4.059837 0.276123 -2.425400 77 1 0 1.158683 -4.364346 0.254319 78 1 0 0.903661 -2.621412 0.392456 79 1 0 2.390733 -3.340735 0.999616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544920 0.0337097 0.0329559 Leave Link 202 at Sun Oct 29 11:02:30 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.1970301810 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647737220 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9322564590 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:02:30 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30022 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 786 787 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:02:33 2023, MaxMem= 1073741824 cpu: 24.1 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:02:34 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001135 0.001015 -0.000302 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97835526094 Leave Link 401 at Sun Oct 29 11:02:42 2023, MaxMem= 1073741824 cpu: 70.1 elap: 8.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28612239507 DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28612239507 IErMin= 1 ErrMin= 3.49D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 7.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=8.30D-03 OVMax= 1.49D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -2029.28611509946 Delta-E= 0.000007295615 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28612239507 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 7.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.104D+01 Coeff: -0.403D-01 0.104D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=1.33D-04 DE= 7.30D-06 OVMax= 2.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28628808211 Delta-E= -0.000172982648 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28628808211 IErMin= 1 ErrMin= 3.50D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=1.33D-04 DE=-1.73D-04 OVMax= 9.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2029.28631861340 Delta-E= -0.000030531295 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28631861340 IErMin= 2 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-01 0.911D+00 Coeff: 0.889D-01 0.911D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=6.01D-04 DE=-3.05D-05 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.88D-06 CP: 1.00D+00 1.01D+00 E= -2029.28631044601 Delta-E= 0.000008167386 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28631861340 IErMin= 2 ErrMin= 4.06D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.673D+00 0.332D+00 Coeff: -0.491D-02 0.673D+00 0.332D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=4.09D-04 DE= 8.17D-06 OVMax= 9.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 1.00D+00 1.01D+00 3.31D-01 E= -2029.28632117779 Delta-E= -0.000010731776 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28632117779 IErMin= 4 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 2.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.452D+00 0.226D+00 0.325D+00 Coeff: -0.409D-02 0.452D+00 0.226D+00 0.325D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=3.54D-05 DE=-1.07D-05 OVMax= 7.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.01D+00 3.39D-01 5.27D-01 E= -2029.28632125880 Delta-E= -0.000000081005 Rises=F Damp=F DIIS: error= 9.88D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28632125880 IErMin= 5 ErrMin= 9.88D-07 ErrMax= 9.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.233D+00 0.116D+00 0.191D+00 0.462D+00 Coeff: -0.216D-02 0.233D+00 0.116D+00 0.191D+00 0.462D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=7.13D-06 DE=-8.10D-08 OVMax= 1.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 1.00D+00 1.01D+00 3.38D-01 5.41D-01 8.69D-01 E= -2029.28632126038 Delta-E= -0.000000001584 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28632126038 IErMin= 6 ErrMin= 4.18D-07 ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-03 0.631D-01 0.314D-01 0.583D-01 0.295D+00 0.552D+00 Coeff: -0.607D-03 0.631D-01 0.314D-01 0.583D-01 0.295D+00 0.552D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=2.80D-06 DE=-1.58D-09 OVMax= 6.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.01D+00 3.38D-01 5.41D-01 9.03D-01 CP: 7.38D-01 E= -2029.28632126050 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28632126050 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.202D-02 0.942D-03 0.616D-02 0.118D+00 0.371D+00 Coeff-Com: 0.502D+00 Coeff: -0.329D-04 0.202D-02 0.942D-03 0.616D-02 0.118D+00 0.371D+00 Coeff: 0.502D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=8.23D-07 DE=-1.16D-10 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.74D-09 CP: 1.00D+00 1.01D+00 3.38D-01 5.41D-01 9.13D-01 CP: 7.78D-01 6.25D-01 E= -2029.28632126055 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28632126055 IErMin= 8 ErrMin= 3.68D-08 ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 5.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.369D-02-0.187D-02-0.771D-03 0.428D-01 0.167D+00 Coeff-Com: 0.280D+00 0.516D+00 Coeff: 0.278D-04-0.369D-02-0.187D-02-0.771D-03 0.428D-01 0.167D+00 Coeff: 0.280D+00 0.516D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=2.53D-07 DE=-5.46D-11 OVMax= 5.66D-07 SCF Done: E(RB3LYP) = -2029.28632126 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0225 KE= 1.984617743746D+03 PE=-1.593149025704D+04 EE= 6.309653935574D+03 Leave Link 502 at Sun Oct 29 11:06:22 2023, MaxMem= 1073741824 cpu: 1749.8 elap: 219.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30022 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:06:24 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:06:24 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:07:59 2023, MaxMem= 1073741824 cpu: 760.0 elap: 95.2 (Enter /opt/g16/l716.exe) Dipole =-1.00490452D+00 1.17012284D+00 1.97740078D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000078126 -0.000070803 -0.000036646 2 13 0.000161265 0.000000487 0.000020334 3 6 0.000095630 -0.000057270 0.000018270 4 6 -0.000040297 0.000005258 -0.000008979 5 1 0.000024732 -0.000018405 0.000005750 6 6 -0.000015500 0.000003837 0.000006909 7 1 0.000009068 0.000004251 -0.000007388 8 6 0.000035740 0.000019665 -0.000011566 9 1 0.000002437 0.000002543 0.000004671 10 6 -0.000027084 -0.000031320 -0.000011611 11 6 0.000031825 0.000004955 0.000006299 12 1 -0.000002482 0.000003707 -0.000003248 13 6 -0.000028640 -0.000028589 -0.000006910 14 1 -0.000000666 0.000010020 0.000006178 15 6 -0.000019195 0.000055980 0.000030948 16 1 0.000010732 -0.000003475 -0.000014399 17 6 0.000010988 0.000016780 0.000064962 18 6 -0.000029692 -0.000038326 -0.000017537 19 6 0.000032263 -0.000051165 0.000022262 20 6 -0.000034571 -0.000032229 -0.000013154 21 6 0.000007403 0.000039708 0.000042072 22 1 -0.000006431 -0.000028053 0.000009466 23 1 0.000018680 -0.000006742 0.000000651 24 1 -0.000011604 -0.000004725 -0.000009955 25 6 0.000050568 0.000000220 -0.000001418 26 1 -0.000016318 -0.000009895 -0.000000760 27 1 -0.000002202 0.000004041 0.000017431 28 1 0.000005468 0.000012897 0.000005727 29 6 -0.000006613 0.000014689 0.000003306 30 1 0.000006461 -0.000005461 -0.000010252 31 1 -0.000005761 -0.000014665 -0.000015436 32 1 -0.000008896 0.000003820 -0.000015820 33 6 0.000007236 -0.000065300 -0.000034864 34 6 -0.000004116 -0.000019019 0.000004968 35 6 -0.000005468 0.000002491 0.000007871 36 1 0.000003825 0.000004806 -0.000004087 37 6 -0.000003039 -0.000013089 -0.000002219 38 1 -0.000000023 -0.000005033 -0.000003470 39 6 -0.000020646 -0.000033207 0.000034854 40 1 0.000007097 -0.000014886 -0.000001751 41 6 -0.000036641 0.000069328 0.000055338 42 6 -0.000044844 0.000035550 -0.000024453 43 1 -0.000003906 0.000005335 0.000001883 44 1 0.000009714 -0.000003750 -0.000000547 45 1 -0.000006151 -0.000019554 0.000014142 46 6 0.000022923 -0.000013568 -0.000033003 47 1 -0.000000646 0.000025087 -0.000025397 48 1 -0.000004599 0.000033152 0.000013033 49 1 0.000029425 -0.000028584 -0.000016494 50 6 0.000156707 0.000085501 -0.000021592 51 53 0.000016580 -0.000008377 -0.000015042 52 53 0.000062449 0.000018330 0.000073033 53 53 -0.000020594 0.000023581 -0.000044711 54 53 0.000001761 0.000011794 0.000029359 55 7 -0.000013843 0.000095353 -0.000004164 56 7 0.000035375 0.000165622 0.000020230 57 7 -0.000170448 -0.000056909 -0.000135564 58 7 -0.000153867 -0.000056973 0.000056627 59 6 -0.000093914 0.000003107 0.000011230 60 1 0.000025376 0.000024524 -0.000024952 61 1 0.000017740 -0.000015454 0.000009442 62 1 -0.000032646 0.000010104 0.000014059 63 6 0.000128686 -0.000110659 -0.000095818 64 6 0.000011418 0.000027114 0.000014309 65 6 0.000069950 0.000097006 0.000001305 66 6 0.000016195 0.000007701 0.000004829 67 1 -0.000015390 -0.000019046 0.000010699 68 6 -0.000017117 -0.000000345 -0.000026931 69 1 0.000020597 -0.000016143 -0.000002251 70 6 -0.000006541 0.000028328 0.000007300 71 1 0.000000405 0.000014325 0.000003283 72 6 -0.000063079 0.000009124 0.000045070 73 6 0.000035535 0.000020339 -0.000017925 74 1 -0.000007834 0.000010297 0.000009571 75 1 -0.000009364 -0.000003078 0.000012373 76 1 0.000010364 0.000010117 0.000000290 77 1 -0.000022921 -0.000019989 -0.000001272 78 1 -0.000089258 -0.000089243 0.000024845 79 1 -0.000011648 -0.000027543 -0.000023594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170448 RMS 0.000040187 Leave Link 716 at Sun Oct 29 11:07:59 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230509 RMS 0.000043878 Search for a local minimum. Step number 72 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43878D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 DE= -5.56D-06 DEPred=-3.04D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.3345D+00 7.7345D-02 Trust test= 1.83D+00 RLast= 2.58D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00100 0.00120 0.00240 0.00272 0.00330 Eigenvalues --- 0.00358 0.00393 0.00490 0.00738 0.00787 Eigenvalues --- 0.01109 0.01328 0.01488 0.01516 0.01555 Eigenvalues --- 0.01583 0.01586 0.01649 0.01722 0.01767 Eigenvalues --- 0.01817 0.01862 0.01898 0.01931 0.01952 Eigenvalues --- 0.01978 0.01991 0.02013 0.02035 0.02060 Eigenvalues --- 0.02072 0.02088 0.02104 0.02106 0.02109 Eigenvalues --- 0.02129 0.02139 0.02142 0.02154 0.02158 Eigenvalues --- 0.02163 0.02209 0.02270 0.02302 0.02549 Eigenvalues --- 0.02710 0.02934 0.03131 0.03647 0.04114 Eigenvalues --- 0.04380 0.04627 0.05233 0.05250 0.05277 Eigenvalues --- 0.05300 0.05744 0.05772 0.05824 0.05878 Eigenvalues --- 0.06251 0.06325 0.06880 0.07004 0.07088 Eigenvalues --- 0.07163 0.07231 0.07333 0.07354 0.07401 Eigenvalues --- 0.07457 0.07514 0.07684 0.08442 0.08605 Eigenvalues --- 0.08847 0.08900 0.09038 0.09442 0.10796 Eigenvalues --- 0.12018 0.12518 0.14028 0.14169 0.14974 Eigenvalues --- 0.15363 0.15718 0.15760 0.15809 0.15904 Eigenvalues --- 0.15954 0.15977 0.15983 0.15989 0.15995 Eigenvalues --- 0.15997 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16017 0.16020 0.16027 0.16029 0.16041 Eigenvalues --- 0.16049 0.16061 0.16091 0.16101 0.16129 Eigenvalues --- 0.16134 0.16153 0.16184 0.16307 0.16379 Eigenvalues --- 0.16767 0.16779 0.17045 0.18642 0.18971 Eigenvalues --- 0.19183 0.20101 0.21827 0.22071 0.22099 Eigenvalues --- 0.22192 0.22301 0.23268 0.23454 0.23518 Eigenvalues --- 0.23840 0.24122 0.24180 0.24632 0.24834 Eigenvalues --- 0.24968 0.25071 0.25222 0.25457 0.25702 Eigenvalues --- 0.26174 0.26430 0.27914 0.28528 0.29011 Eigenvalues --- 0.29108 0.29914 0.31784 0.31976 0.32139 Eigenvalues --- 0.32683 0.32856 0.32968 0.33010 0.33134 Eigenvalues --- 0.33206 0.33389 0.33525 0.33528 0.33623 Eigenvalues --- 0.33678 0.33779 0.33827 0.33890 0.33946 Eigenvalues --- 0.33977 0.34007 0.34021 0.34036 0.34040 Eigenvalues --- 0.34066 0.34084 0.34171 0.34289 0.34606 Eigenvalues --- 0.34729 0.34815 0.34818 0.34822 0.34834 Eigenvalues --- 0.34864 0.34952 0.34970 0.34983 0.35022 Eigenvalues --- 0.35071 0.35135 0.35237 0.35374 0.35498 Eigenvalues --- 0.36292 0.36436 0.37595 0.38188 0.39118 Eigenvalues --- 0.39758 0.40199 0.40357 0.40696 0.41284 Eigenvalues --- 0.41485 0.41734 0.42017 0.42261 0.42547 Eigenvalues --- 0.42879 0.43877 0.43961 0.44874 0.45205 Eigenvalues --- 0.45318 0.45454 0.45758 0.45909 0.46257 Eigenvalues --- 0.46533 0.46621 0.48683 0.49828 0.50027 Eigenvalues --- 0.52267 0.61756 0.63188 0.76875 0.91330 Eigenvalues --- 3.74941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.90532836D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.56D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1745250424D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.65D-06 Info= 0 Equed=N FErr= 1.19D-12 BErr= 7.70D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.64489 -0.31168 -0.39252 -0.11157 0.31150 RFO-DIIS coefs: -0.15871 0.02692 0.00768 -0.00067 -0.01583 Iteration 1 RMS(Cart)= 0.00329242 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 ITry= 1 IFail=0 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75830 -0.00001 -0.00016 0.00004 -0.00012 4.75819 R2 4.73923 -0.00002 0.00008 -0.00015 -0.00007 4.73916 R3 3.67331 0.00004 0.00020 0.00022 0.00042 3.67373 R4 3.59370 -0.00002 -0.00017 -0.00028 -0.00045 3.59326 R5 4.73535 0.00001 0.00004 -0.00006 -0.00001 4.73534 R6 4.75958 -0.00001 -0.00023 0.00014 -0.00010 4.75948 R7 3.63407 -0.00007 -0.00109 0.00000 -0.00109 3.63298 R8 3.62028 0.00003 0.00018 0.00001 0.00019 3.62047 R9 2.62026 -0.00001 -0.00000 -0.00004 -0.00004 2.62022 R10 2.71421 0.00011 0.00008 -0.00001 0.00007 2.71428 R11 2.70277 -0.00010 0.00020 -0.00012 0.00007 2.70284 R12 2.04619 0.00003 -0.00004 0.00008 0.00004 2.04623 R13 2.65608 -0.00003 -0.00006 0.00005 -0.00000 2.65608 R14 2.05023 0.00001 -0.00001 0.00002 0.00001 2.05024 R15 2.58948 -0.00006 -0.00001 -0.00001 -0.00001 2.58947 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R17 2.68060 0.00003 -0.00003 0.00008 0.00005 2.68066 R18 2.67970 -0.00002 -0.00002 0.00000 -0.00002 2.67967 R19 2.73344 0.00007 0.00010 -0.00004 0.00006 2.73350 R20 2.05181 0.00000 -0.00000 0.00001 0.00000 2.05181 R21 2.59024 -0.00003 0.00000 0.00004 0.00005 2.59029 R22 2.05038 0.00001 -0.00000 0.00001 0.00000 2.05039 R23 2.65735 -0.00005 -0.00005 -0.00000 -0.00005 2.65730 R24 2.04810 -0.00001 0.00007 -0.00004 0.00003 2.04813 R25 2.61840 0.00005 0.00011 -0.00003 0.00008 2.61849 R26 2.71181 0.00011 0.00002 -0.00004 -0.00002 2.71178 R27 2.69416 0.00007 -0.00015 0.00009 -0.00006 2.69410 R28 2.91115 -0.00002 0.00001 -0.00000 0.00001 2.91116 R29 2.58286 -0.00001 0.00013 0.00011 0.00024 2.58310 R30 2.53502 -0.00009 -0.00034 0.00006 -0.00028 2.53474 R31 2.92405 -0.00003 -0.00000 0.00001 0.00001 2.92405 R32 2.92021 0.00004 0.00001 0.00001 0.00002 2.92022 R33 2.91382 0.00003 -0.00002 0.00003 0.00000 2.91382 R34 2.05873 0.00002 0.00001 -0.00001 0.00000 2.05873 R35 2.05556 0.00002 -0.00001 0.00003 0.00002 2.05558 R36 2.06650 0.00001 0.00001 -0.00000 0.00001 2.06651 R37 2.06812 -0.00000 -0.00002 0.00001 -0.00001 2.06812 R38 2.06215 -0.00000 0.00003 -0.00001 0.00002 2.06217 R39 2.06259 0.00001 -0.00002 0.00004 0.00002 2.06260 R40 2.05773 -0.00001 -0.00002 0.00004 0.00002 2.05774 R41 2.06223 0.00001 0.00000 -0.00002 -0.00002 2.06221 R42 2.06579 0.00001 0.00002 0.00001 0.00003 2.06581 R43 2.66374 -0.00006 -0.00012 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-1.04909 -0.00003 -0.00020 -0.00099 -0.00119 -1.05028 D103 1.05592 0.00001 0.00007 -0.00094 -0.00087 1.05505 D104 -1.00903 0.00001 0.00003 -0.00098 -0.00095 -1.00998 D105 3.13040 0.00001 0.00002 -0.00092 -0.00091 3.12949 D106 -0.97691 0.00000 -0.00003 -0.00100 -0.00103 -0.97794 D107 -3.04186 0.00000 -0.00007 -0.00105 -0.00111 -3.04297 D108 1.09757 0.00000 -0.00008 -0.00099 -0.00107 1.09650 D109 1.28011 0.00001 0.00062 -0.00076 -0.00014 1.27997 D110 -0.85890 0.00001 0.00052 -0.00072 -0.00020 -0.85911 D111 -2.92462 0.00001 0.00053 -0.00070 -0.00017 -2.92479 D112 -2.88220 -0.00001 0.00023 -0.00054 -0.00031 -2.88251 D113 1.26198 -0.00002 0.00012 -0.00050 -0.00038 1.26160 D114 -0.80374 -0.00001 0.00013 -0.00048 -0.00035 -0.80409 D115 -0.84876 -0.00000 0.00034 -0.00055 -0.00020 -0.84896 D116 -2.98777 -0.00001 0.00024 -0.00051 -0.00027 -2.98804 D117 1.22970 -0.00000 0.00025 -0.00049 -0.00024 1.22946 D118 0.07852 -0.00001 -0.00046 0.00011 -0.00035 0.07817 D119 -3.00771 -0.00001 -0.00035 0.00016 -0.00019 -3.00790 D120 3.12380 -0.00000 -0.00073 0.00025 -0.00048 3.12332 D121 0.03758 -0.00000 -0.00062 0.00030 -0.00033 0.03725 D122 -0.07504 0.00002 0.00070 -0.00015 0.00055 -0.07449 D123 3.05196 0.00004 0.00142 -0.00004 0.00137 3.05333 D124 -3.11816 0.00001 0.00093 -0.00027 0.00067 -3.11750 D125 0.00884 0.00003 0.00165 -0.00017 0.00149 0.01032 D126 -1.52092 0.00005 0.00063 -0.00017 0.00046 -1.52046 D127 1.71081 0.00004 -0.00159 0.00190 0.00031 1.71112 D128 1.52543 0.00006 0.00038 -0.00004 0.00035 1.52577 D129 -1.52602 0.00006 -0.00183 0.00203 0.00020 -1.52583 D130 3.12456 -0.00000 -0.00000 -0.00014 -0.00014 3.12442 D131 -0.03079 0.00000 -0.00010 0.00001 -0.00009 -0.03088 D132 -0.07145 -0.00001 -0.00008 -0.00020 -0.00029 -0.07174 D133 3.05639 -0.00000 -0.00019 -0.00005 -0.00024 3.05615 D134 -0.78840 0.00000 0.00618 -0.00057 0.00561 -0.78279 D135 -2.90788 -0.00001 0.00631 -0.00081 0.00550 -2.90239 D136 1.29235 0.00000 0.00644 -0.00079 0.00565 1.29800 D137 2.40946 0.00001 0.00628 -0.00051 0.00577 2.41522 D138 0.28998 -0.00000 0.00641 -0.00076 0.00565 0.29563 D139 -1.79297 0.00001 0.00654 -0.00074 0.00580 -1.78717 D140 3.13772 -0.00000 0.00031 -0.00017 0.00014 3.13786 D141 -0.01856 0.00001 0.00040 -0.00008 0.00031 -0.01825 D142 -0.01778 -0.00000 0.00021 -0.00002 0.00019 -0.01759 D143 3.10912 0.00001 0.00030 0.00007 0.00036 3.10948 D144 -3.11741 -0.00001 -0.00013 -0.00011 -0.00024 -3.11765 D145 0.02214 -0.00000 -0.00015 0.00005 -0.00010 0.02204 D146 0.00948 -0.00000 -0.00004 -0.00002 -0.00007 0.00942 D147 -3.13415 0.00001 -0.00006 0.00013 0.00008 -3.13407 D148 0.02390 -0.00001 -0.00039 0.00007 -0.00033 0.02357 D149 -3.10352 -0.00003 -0.00110 -0.00003 -0.00113 -3.10465 D150 -3.11971 -0.00000 -0.00041 0.00022 -0.00019 -3.11989 D151 0.03606 -0.00002 -0.00111 0.00012 -0.00099 0.03507 D152 2.45640 -0.00004 -0.01001 -0.00115 -0.01116 2.44523 D153 0.34436 -0.00003 -0.00978 -0.00122 -0.01099 0.33336 D154 -1.74289 -0.00004 -0.01032 -0.00102 -0.01134 -1.75423 D155 -0.69997 -0.00002 -0.00928 -0.00105 -0.01033 -0.71030 D156 -2.81201 -0.00001 -0.00905 -0.00112 -0.01016 -2.82217 D157 1.38393 -0.00002 -0.00959 -0.00092 -0.01051 1.37341 D158 0.13752 -0.00002 -0.00065 -0.00013 -0.00077 0.13675 D159 2.76901 -0.00010 0.00145 0.00060 0.00204 2.77105 D160 -2.96525 0.00005 -0.00150 0.00047 -0.00103 -2.96628 D161 -0.33376 -0.00003 0.00059 0.00120 0.00179 -0.33198 D162 -0.13803 0.00003 0.00070 0.00013 0.00083 -0.13721 D163 -3.03631 0.00004 0.00236 0.00044 0.00281 -3.03350 D164 2.96272 -0.00004 0.00159 -0.00050 0.00108 2.96381 D165 0.06444 -0.00003 0.00325 -0.00019 0.00307 0.06751 D166 1.24002 -0.00008 -0.00484 -0.00046 -0.00531 1.23471 D167 -0.79522 -0.00006 -0.00428 -0.00058 -0.00486 -0.80008 D168 -2.92575 -0.00007 -0.00392 -0.00071 -0.00463 -2.93038 D169 -1.85609 0.00000 -0.00583 0.00024 -0.00560 -1.86168 D170 2.39186 0.00002 -0.00527 0.00012 -0.00515 2.38671 D171 0.26133 0.00000 -0.00491 -0.00001 -0.00492 0.25641 D172 1.29966 -0.00005 0.00046 -0.00029 0.00017 1.29984 D173 -1.76722 -0.00005 0.00083 -0.00046 0.00038 -1.76684 D174 -2.23661 -0.00011 -0.00220 -0.00072 -0.00291 -2.23953 D175 0.97969 -0.00010 -0.00183 -0.00088 -0.00271 0.97698 D176 -0.05823 -0.00001 -0.00077 0.00032 -0.00045 -0.05868 D177 3.11995 0.00002 -0.00082 0.00026 -0.00056 3.11939 D178 3.00873 -0.00002 -0.00115 0.00049 -0.00066 3.00808 D179 -0.09627 0.00000 -0.00120 0.00043 -0.00076 -0.09704 D180 -3.12265 0.00000 0.00072 -0.00002 0.00070 -3.12196 D181 0.07088 -0.00001 0.00166 -0.00047 0.00118 0.07206 D182 0.09591 -0.00000 0.00110 -0.00020 0.00090 0.09682 D183 -2.99374 -0.00002 0.00204 -0.00065 0.00139 -2.99235 D184 2.80770 0.00003 0.00449 0.00017 0.00466 2.81236 D185 0.69919 0.00003 0.00434 0.00023 0.00457 0.70376 D186 -1.39073 -0.00000 0.00417 0.00019 0.00436 -1.38638 D187 -0.37106 0.00000 0.00454 0.00023 0.00477 -0.36629 D188 -2.47957 0.00000 0.00439 0.00029 0.00468 -2.47489 D189 1.71369 -0.00002 0.00422 0.00024 0.00446 1.71816 D190 -3.11550 -0.00001 -0.00002 0.00001 -0.00001 -3.11550 D191 0.03011 0.00001 0.00040 -0.00029 0.00010 0.03021 D192 0.06233 0.00001 -0.00007 -0.00004 -0.00011 0.06222 D193 -3.07525 0.00002 0.00035 -0.00035 0.00000 -3.07525 D194 -3.13682 0.00000 -0.00007 0.00036 0.00029 -3.13653 D195 0.03439 -0.00001 0.00048 -0.00008 0.00040 0.03478 D196 0.00884 0.00001 0.00035 0.00006 0.00040 0.00924 D197 -3.10314 0.00001 0.00089 -0.00039 0.00051 -3.10263 D198 3.08520 0.00001 -0.00077 0.00042 -0.00036 3.08484 D199 -0.03445 0.00000 -0.00058 0.00033 -0.00025 -0.03470 D200 -0.02679 0.00000 -0.00023 -0.00002 -0.00025 -0.02704 D201 3.13675 -0.00000 -0.00003 -0.00011 -0.00014 3.13661 D202 -0.02991 0.00000 -0.00020 -0.00019 -0.00039 -0.03030 D203 3.06210 0.00001 -0.00109 0.00024 -0.00085 3.06125 D204 3.13334 -0.00001 -0.00001 -0.00028 -0.00029 3.13306 D205 -0.05784 0.00001 -0.00090 0.00015 -0.00075 -0.05858 D206 -1.73130 0.00000 -0.00074 0.00007 -0.00067 -1.73197 D207 2.47918 0.00001 -0.00071 0.00004 -0.00067 2.47851 D208 0.39931 0.00000 -0.00057 0.00008 -0.00049 0.39883 D209 1.46245 -0.00002 0.00020 -0.00038 -0.00018 1.46226 D210 -0.61026 -0.00000 0.00023 -0.00041 -0.00018 -0.61044 D211 -2.69012 -0.00001 0.00037 -0.00037 0.00000 -2.69012 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.019556 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-1.841091D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:08:00 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.63D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.278830 -0.205643 -0.929785 2 13 0 2.799897 0.111485 0.783252 3 6 0 -1.209643 2.546004 -0.196831 4 6 0 -2.388176 3.275090 -0.242106 5 1 0 -3.320323 2.752803 -0.066555 6 6 0 -2.419320 4.651540 -0.524859 7 1 0 -3.369076 5.175633 -0.544404 8 6 0 -1.243280 5.305150 -0.784490 9 1 0 -1.232219 6.367869 -1.006171 10 6 0 -0.008550 4.606834 -0.776686 11 6 0 1.178240 5.334742 -1.045882 12 1 0 1.092638 6.396178 -1.257847 13 6 0 2.401116 4.715626 -1.033802 14 1 0 3.312036 5.269327 -1.236055 15 6 0 2.468862 3.338280 -0.758708 16 1 0 3.431750 2.840836 -0.750239 17 6 0 1.339882 2.581012 -0.490457 18 6 0 0.040638 3.190292 -0.487950 19 6 0 -2.016130 0.740156 1.219552 20 6 0 -1.911122 1.401250 2.607042 21 6 0 -1.709688 0.331774 3.707002 22 1 0 -0.829527 -0.281615 3.517439 23 1 0 -2.577311 -0.313952 3.823203 24 1 0 -1.549893 0.854410 4.654191 25 6 0 -3.218187 2.159976 2.929407 26 1 0 -3.107665 2.632183 3.910486 27 1 0 -4.071140 1.481298 2.981322 28 1 0 -3.426126 2.945525 2.200703 29 6 0 -0.718322 2.375320 2.684224 30 1 0 -0.893245 3.297723 2.132588 31 1 0 0.198134 1.913178 2.313524 32 1 0 -0.557693 2.639816 3.732692 33 6 0 -3.515155 -1.221050 1.723893 34 6 0 -4.903237 -1.001958 1.833052 35 6 0 -5.654227 -1.883679 2.616064 36 1 0 -6.722053 -1.714701 2.720123 37 6 0 -5.055684 -2.973688 3.243474 38 1 0 -5.652231 -3.647212 3.851047 39 6 0 -3.694260 -3.206133 3.074760 40 1 0 -3.227023 -4.067475 3.543804 41 6 0 -2.903048 -2.347457 2.303901 42 6 0 -5.591410 0.105872 1.074928 43 1 0 -5.048754 1.051714 1.119138 44 1 0 -6.598690 0.271785 1.464713 45 1 0 -5.682868 -0.149661 0.013662 46 6 0 -1.442359 -2.661590 2.107062 47 1 0 -0.991578 -3.028322 3.033320 48 1 0 -0.866251 -1.798738 1.777298 49 1 0 -1.320515 -3.438654 1.345657 50 6 0 1.617868 0.286573 -1.217091 51 53 0 -3.884586 0.827406 -2.571219 52 53 0 -1.276868 -2.319064 -1.834692 53 53 0 2.097691 -0.693189 3.050103 54 53 0 5.219717 0.799589 0.663321 55 7 0 -1.347521 1.153980 0.101439 56 7 0 -2.758278 -0.332221 0.905888 57 7 0 1.579145 1.200585 -0.226498 58 7 0 2.287588 -0.801751 -0.821150 59 6 0 1.025108 0.532849 -2.565046 60 1 0 1.636160 1.270905 -3.092667 61 1 0 0.029601 0.967846 -2.456784 62 1 0 0.969302 -0.385107 -3.146160 63 6 0 2.643459 -1.921165 -1.618291 64 6 0 2.302725 -3.205441 -1.143024 65 6 0 1.652006 -3.390334 0.201290 66 6 0 2.621378 -4.314299 -1.927211 67 1 0 2.338965 -5.302632 -1.576580 68 6 0 3.294613 -4.168711 -3.138853 69 1 0 3.531368 -5.041028 -3.740147 70 6 0 3.692329 -2.904305 -3.555586 71 1 0 4.263574 -2.789267 -4.472571 72 6 0 3.394456 -1.761741 -2.801313 73 6 0 3.945608 -0.430777 -3.255045 74 1 0 3.319943 0.038858 -4.022142 75 1 0 4.935944 -0.573167 -3.695340 76 1 0 4.055725 0.272950 -2.427469 77 1 0 1.166326 -4.367006 0.266228 78 1 0 0.903119 -2.624822 0.398732 79 1 0 2.394672 -3.334980 1.005740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545017 0.0337084 0.0329555 Leave Link 202 at Sun Oct 29 11:08:00 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.5168313865 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647974684 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.2520339181 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:08:00 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30024 LenP2D= 87661. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 769 777 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:08:03 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:08:03 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000998 -0.000175 0.000111 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 11:08:04 2023, MaxMem= 1073741824 cpu: 5.2 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28626263720 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28626263720 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 3.14D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.19D-03 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -2029.28632235977 Delta-E= -0.000059722578 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28632235977 IErMin= 2 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 3.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-01 0.108D+01 Coeff: -0.788D-01 0.108D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.61D-04 DE=-5.97D-05 OVMax= 2.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.09D+00 E= -2029.28632272570 Delta-E= -0.000000365930 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28632272570 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.660D+00 0.393D+00 Coeff: -0.524D-01 0.660D+00 0.393D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=8.95D-05 DE=-3.66D-07 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 1.10D+00 5.11D-01 E= -2029.28632312830 Delta-E= -0.000000402599 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28632312830 IErMin= 4 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.158D+00 0.229D+00 0.626D+00 Coeff: -0.138D-01 0.158D+00 0.229D+00 0.626D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=3.20D-05 DE=-4.03D-07 OVMax= 8.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.10D+00 5.65D-01 7.51D-01 E= -2029.28632315168 Delta-E= -0.000000023381 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28632315168 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.154D-01 0.104D+00 0.435D+00 0.448D+00 Coeff: -0.214D-02 0.154D-01 0.104D+00 0.435D+00 0.448D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.82D-05 DE=-2.34D-08 OVMax= 3.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.10D+00 5.86D-01 8.13D-01 5.22D-01 E= -2029.28632316284 Delta-E= -0.000000011161 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28632316284 IErMin= 6 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.110D-01 0.382D-01 0.199D+00 0.281D+00 0.492D+00 Coeff: 0.377D-03-0.110D-01 0.382D-01 0.199D+00 0.281D+00 0.492D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=5.15D-06 DE=-1.12D-08 OVMax= 9.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.10D+00 5.92D-01 8.19D-01 5.53D-01 CP: 5.21D-01 E= -2029.28632316388 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28632316388 IErMin= 7 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.946D-02 0.119D-01 0.759D-01 0.127D+00 0.324D+00 Coeff-Com: 0.470D+00 Coeff: 0.527D-03-0.946D-02 0.119D-01 0.759D-01 0.127D+00 0.324D+00 Coeff: 0.470D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.17D-06 DE=-1.04D-09 OVMax= 3.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.10D+00 5.91D-01 8.20D-01 5.57D-01 CP: 5.79D-01 5.53D-01 E= -2029.28632316393 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28632316393 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.483D-02 0.302D-02 0.252D-01 0.484D-01 0.152D+00 Coeff-Com: 0.307D+00 0.470D+00 Coeff: 0.294D-03-0.483D-02 0.302D-02 0.252D-01 0.484D-01 0.152D+00 Coeff: 0.307D+00 0.470D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=8.11D-07 DE=-4.73D-11 OVMax= 9.88D-07 SCF Done: E(RB3LYP) = -2029.28632316 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0225 KE= 1.984617738625D+03 PE=-1.593212849064D+04 EE= 6.309972394933D+03 Leave Link 502 at Sun Oct 29 11:11:24 2023, MaxMem= 1073741824 cpu: 1596.8 elap: 200.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30024 LenP2D= 87661. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:11:26 2023, MaxMem= 1073741824 cpu: 16.7 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:11:26 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:13:02 2023, MaxMem= 1073741824 cpu: 763.0 elap: 95.5 (Enter /opt/g16/l716.exe) Dipole =-1.00796017D+00 1.17313737D+00 1.98002868D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000118844 -0.000084779 -0.000010471 2 13 0.000113076 -0.000023262 -0.000029088 3 6 0.000035085 -0.000058258 0.000031561 4 6 -0.000017348 0.000001478 -0.000006277 5 1 0.000014246 -0.000006212 -0.000006035 6 6 -0.000016348 0.000011587 0.000003031 7 1 0.000005243 0.000001445 -0.000003767 8 6 0.000024191 0.000013774 -0.000003298 9 1 0.000001677 0.000001691 -0.000000204 10 6 -0.000015606 -0.000035365 -0.000007960 11 6 0.000016988 0.000007137 0.000001496 12 1 -0.000001852 0.000002590 -0.000003449 13 6 -0.000008584 -0.000017287 -0.000003750 14 1 -0.000000463 0.000005026 0.000003221 15 6 -0.000004617 0.000022976 0.000024919 16 1 0.000010794 0.000003566 -0.000006481 17 6 -0.000035279 0.000004072 -0.000002600 18 6 -0.000010979 0.000005212 -0.000012527 19 6 -0.000033188 0.000001167 -0.000018812 20 6 -0.000035275 -0.000039046 -0.000000640 21 6 0.000004804 0.000038222 0.000030670 22 1 -0.000017243 -0.000030129 0.000011608 23 1 0.000017168 -0.000004795 0.000002581 24 1 -0.000014856 -0.000001476 -0.000006083 25 6 0.000044637 0.000002256 0.000006865 26 1 -0.000006366 -0.000008666 -0.000000745 27 1 -0.000004333 0.000003946 0.000008985 28 1 0.000000263 0.000007472 0.000006497 29 6 -0.000001614 0.000018754 -0.000002355 30 1 0.000007936 -0.000013349 -0.000010932 31 1 -0.000004600 -0.000013382 -0.000006632 32 1 -0.000000626 -0.000002283 -0.000009054 33 6 -0.000104202 -0.000120584 -0.000088200 34 6 0.000046788 -0.000032358 0.000012052 35 6 -0.000007980 0.000046242 0.000021350 36 1 0.000001684 -0.000000390 -0.000000873 37 6 -0.000036889 -0.000032005 -0.000018456 38 1 0.000001061 -0.000002562 -0.000001995 39 6 0.000028760 -0.000045348 0.000034391 40 1 0.000001288 -0.000008652 0.000000378 41 6 -0.000024163 0.000107179 0.000059640 42 6 -0.000017528 0.000029023 -0.000028466 43 1 -0.000004543 -0.000000530 0.000008591 44 1 0.000006582 -0.000007376 0.000005227 45 1 -0.000006499 -0.000005584 0.000008888 46 6 0.000028841 -0.000015713 -0.000035480 47 1 -0.000006979 0.000027866 -0.000020807 48 1 0.000005543 0.000018551 0.000014235 49 1 0.000019311 -0.000022203 -0.000011227 50 6 0.000156530 0.000098084 -0.000048093 51 53 0.000014923 0.000009034 -0.000009393 52 53 0.000052094 -0.000000943 0.000032812 53 53 -0.000025079 0.000009551 -0.000037707 54 53 -0.000002675 0.000009013 0.000016393 55 7 0.000073055 0.000087436 -0.000019188 56 7 0.000106937 0.000136490 0.000052709 57 7 -0.000071978 -0.000043102 0.000046648 58 7 -0.000133711 -0.000029370 -0.000006336 59 6 -0.000067334 0.000002098 0.000017837 60 1 -0.000011070 0.000024145 -0.000023209 61 1 -0.000008291 -0.000008325 0.000009839 62 1 -0.000024777 0.000006276 0.000006260 63 6 0.000089655 -0.000102441 -0.000058805 64 6 0.000026429 0.000073540 0.000010243 65 6 0.000029252 0.000021960 0.000015725 66 6 -0.000014333 -0.000016362 0.000022989 67 1 -0.000007524 -0.000007803 0.000008532 68 6 0.000000073 -0.000019480 -0.000029843 69 1 0.000007953 -0.000009006 -0.000001263 70 6 0.000002672 0.000039938 -0.000005895 71 1 -0.000000097 0.000004660 0.000001374 72 6 -0.000054638 -0.000003101 0.000038355 73 6 0.000041390 0.000013759 -0.000003796 74 1 0.000004317 -0.000000287 0.000012234 75 1 -0.000005022 0.000001401 0.000010529 76 1 0.000016204 0.000002178 -0.000003956 77 1 -0.000017823 0.000002992 0.000005099 78 1 -0.000050506 -0.000041016 0.000015410 79 1 -0.000005791 -0.000010960 -0.000015026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156530 RMS 0.000035586 Leave Link 716 at Sun Oct 29 11:13:02 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177224 RMS 0.000028006 Search for a local minimum. Step number 73 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28006D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 DE= -1.90D-06 DEPred=-1.84D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.3345D+00 1.1093D-01 Trust test= 1.03D+00 RLast= 3.70D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00069 0.00120 0.00247 0.00270 0.00305 Eigenvalues --- 0.00344 0.00365 0.00489 0.00720 0.00799 Eigenvalues --- 0.01103 0.01328 0.01487 0.01514 0.01554 Eigenvalues --- 0.01586 0.01589 0.01649 0.01711 0.01764 Eigenvalues --- 0.01786 0.01863 0.01902 0.01938 0.01956 Eigenvalues --- 0.01978 0.02004 0.02027 0.02033 0.02065 Eigenvalues --- 0.02087 0.02093 0.02105 0.02106 0.02107 Eigenvalues --- 0.02130 0.02140 0.02145 0.02154 0.02158 Eigenvalues --- 0.02163 0.02214 0.02270 0.02302 0.02564 Eigenvalues --- 0.02685 0.02914 0.03190 0.03400 0.04183 Eigenvalues --- 0.04449 0.04648 0.05232 0.05267 0.05282 Eigenvalues --- 0.05297 0.05747 0.05777 0.05825 0.05945 Eigenvalues --- 0.06275 0.06323 0.06711 0.07011 0.07087 Eigenvalues --- 0.07164 0.07235 0.07330 0.07339 0.07407 Eigenvalues --- 0.07460 0.07503 0.07783 0.08456 0.08631 Eigenvalues --- 0.08871 0.08952 0.09031 0.09735 0.10749 Eigenvalues --- 0.11856 0.12629 0.14047 0.14231 0.14982 Eigenvalues --- 0.15383 0.15709 0.15767 0.15808 0.15893 Eigenvalues --- 0.15940 0.15973 0.15979 0.15988 0.15994 Eigenvalues --- 0.15995 0.15998 0.15998 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16016 0.16020 0.16027 0.16032 0.16042 Eigenvalues --- 0.16048 0.16060 0.16087 0.16095 0.16122 Eigenvalues --- 0.16138 0.16177 0.16218 0.16330 0.16385 Eigenvalues --- 0.16816 0.16839 0.16997 0.18766 0.18973 Eigenvalues --- 0.19404 0.20091 0.21827 0.22075 0.22106 Eigenvalues --- 0.22191 0.22351 0.23240 0.23454 0.23525 Eigenvalues --- 0.23720 0.24133 0.24186 0.24653 0.24870 Eigenvalues --- 0.24957 0.25049 0.25202 0.25362 0.25726 Eigenvalues --- 0.26277 0.26396 0.27849 0.28621 0.29039 Eigenvalues --- 0.29307 0.29967 0.31794 0.31989 0.32197 Eigenvalues --- 0.32703 0.32859 0.32962 0.33015 0.33157 Eigenvalues --- 0.33205 0.33357 0.33506 0.33531 0.33626 Eigenvalues --- 0.33696 0.33801 0.33833 0.33887 0.33947 Eigenvalues --- 0.33978 0.34007 0.34019 0.34039 0.34056 Eigenvalues --- 0.34075 0.34083 0.34167 0.34296 0.34623 Eigenvalues --- 0.34742 0.34814 0.34816 0.34820 0.34826 Eigenvalues --- 0.34835 0.34948 0.34962 0.34981 0.35026 Eigenvalues --- 0.35067 0.35104 0.35199 0.35438 0.35613 Eigenvalues --- 0.36303 0.36593 0.37775 0.38254 0.39025 Eigenvalues --- 0.39762 0.40269 0.40361 0.40678 0.41144 Eigenvalues --- 0.41573 0.41659 0.42014 0.42363 0.42525 Eigenvalues --- 0.42878 0.43410 0.44178 0.44982 0.45209 Eigenvalues --- 0.45303 0.45449 0.45913 0.46148 0.46477 Eigenvalues --- 0.46590 0.46621 0.48941 0.49831 0.50036 Eigenvalues --- 0.52150 0.61985 0.62822 0.75480 0.86779 Eigenvalues --- 3.80995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.91179451D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.90D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2867104996D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.21D-07 Info= 0 Equed=N FErr= 8.11D-12 BErr= 8.35D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.20600 -0.50621 -0.84502 0.08811 0.20841 RFO-DIIS coefs: -0.26391 0.14968 -0.01252 -0.03288 0.00835 Iteration 1 RMS(Cart)= 0.00361868 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ITry= 1 IFail=0 DXMaxC= 3.30D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75819 0.00000 -0.00030 0.00020 -0.00010 4.75809 R2 4.73916 -0.00002 -0.00007 -0.00011 -0.00018 4.73898 R3 3.67373 0.00004 0.00023 0.00018 0.00041 3.67414 R4 3.59326 -0.00001 -0.00049 0.00003 -0.00046 3.59279 R5 4.73534 0.00001 -0.00006 0.00001 -0.00005 4.73529 R6 4.75948 0.00000 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0.00213 D66 -3.13747 0.00001 -0.00040 0.00035 -0.00005 -3.13752 D67 3.14074 -0.00000 -0.00095 0.00046 -0.00048 3.14026 D68 0.00079 0.00001 -0.00023 0.00004 -0.00019 0.00060 D69 -3.11260 0.00001 0.00097 -0.00090 0.00006 -3.11254 D70 0.00051 -0.00001 0.00095 -0.00076 0.00020 0.00071 D71 0.02719 -0.00001 0.00018 -0.00044 -0.00026 0.02693 D72 3.14031 -0.00002 0.00017 -0.00029 -0.00013 3.14018 D73 0.76776 0.00001 0.00232 -0.00066 0.00166 0.76942 D74 -1.54469 0.00005 -0.00006 -0.00043 -0.00048 -1.54517 D75 -2.37212 0.00003 0.00307 -0.00110 0.00197 -2.37015 D76 1.59862 0.00006 0.00069 -0.00087 -0.00018 1.59844 D77 -2.32494 -0.00001 0.00068 -0.00017 0.00051 -2.32443 D78 1.88798 -0.00001 0.00072 -0.00007 0.00065 1.88864 D79 -0.23652 -0.00002 0.00051 -0.00000 0.00051 -0.23602 D80 0.80539 -0.00001 -0.00049 -0.00010 -0.00059 0.80479 D81 -1.26488 -0.00001 -0.00045 -0.00000 -0.00045 -1.26533 D82 2.89380 -0.00002 -0.00066 0.00006 -0.00060 2.89320 D83 -3.07797 -0.00003 -0.00033 -0.00022 -0.00055 -3.07852 D84 -0.71714 -0.00004 -0.00184 0.00070 -0.00114 -0.71828 D85 0.07321 -0.00002 0.00067 -0.00028 0.00039 0.07361 D86 2.43405 -0.00003 -0.00085 0.00065 -0.00020 2.43385 D87 3.07645 0.00002 0.00031 0.00022 0.00053 3.07698 D88 -0.12670 0.00001 0.00159 -0.00139 0.00020 -0.12650 D89 -0.07489 0.00002 -0.00070 0.00028 -0.00042 -0.07531 D90 3.00515 0.00000 0.00058 -0.00133 -0.00075 3.00439 D91 0.99409 -0.00000 -0.00199 -0.00065 -0.00263 0.99146 D92 -1.15696 0.00000 -0.00189 -0.00058 -0.00247 -1.15943 D93 3.05260 0.00000 -0.00183 -0.00065 -0.00248 3.05011 D94 3.08968 -0.00002 -0.00181 -0.00084 -0.00265 3.08703 D95 0.93863 -0.00001 -0.00172 -0.00077 -0.00249 0.93614 D96 -1.13500 -0.00001 -0.00166 -0.00085 -0.00250 -1.13750 D97 -1.13757 -0.00002 -0.00189 -0.00056 -0.00246 -1.14002 D98 2.99457 -0.00001 -0.00180 -0.00050 -0.00230 2.99227 D99 0.92094 -0.00001 -0.00174 -0.00057 -0.00231 0.91863 D100 -3.12472 -0.00002 -0.00170 -0.00018 -0.00188 -3.12660 D101 1.09343 -0.00002 -0.00179 -0.00014 -0.00194 1.09150 D102 -1.05028 -0.00002 -0.00181 -0.00009 -0.00190 -1.05218 D103 1.05505 0.00001 -0.00138 -0.00007 -0.00145 1.05361 D104 -1.00998 0.00001 -0.00147 -0.00003 -0.00150 -1.01148 D105 3.12949 0.00001 -0.00148 0.00002 -0.00146 3.12803 D106 -0.97794 0.00001 -0.00138 -0.00042 -0.00180 -0.97974 D107 -3.04297 0.00000 -0.00147 -0.00038 -0.00185 -3.04482 D108 1.09650 0.00001 -0.00148 -0.00033 -0.00181 1.09469 D109 1.27997 0.00001 0.00005 -0.00056 -0.00051 1.27947 D110 -0.85911 0.00001 -0.00012 -0.00046 -0.00058 -0.85969 D111 -2.92479 0.00001 -0.00002 -0.00050 -0.00053 -2.92532 D112 -2.88251 -0.00001 -0.00039 -0.00054 -0.00093 -2.88344 D113 1.26160 -0.00002 -0.00056 -0.00044 -0.00101 1.26059 D114 -0.80409 -0.00001 -0.00047 -0.00048 -0.00095 -0.80504 D115 -0.84896 0.00001 -0.00041 -0.00034 -0.00074 -0.84971 D116 -2.98804 -0.00000 -0.00058 -0.00024 -0.00082 -2.98886 D117 1.22946 0.00000 -0.00049 -0.00028 -0.00077 1.22870 D118 0.07817 -0.00001 -0.00052 0.00000 -0.00052 0.07765 D119 -3.00790 -0.00001 -0.00052 -0.00005 -0.00057 -3.00847 D120 3.12332 -0.00000 -0.00059 -0.00027 -0.00086 3.12246 D121 0.03725 -0.00000 -0.00059 -0.00032 -0.00091 0.03634 D122 -0.07449 0.00002 0.00079 0.00013 0.00091 -0.07358 D123 3.05333 0.00003 0.00232 -0.00011 0.00221 3.05554 D124 -3.11750 0.00001 0.00082 0.00041 0.00124 -3.11626 D125 0.01032 0.00003 0.00235 0.00018 0.00253 0.01286 D126 -1.52046 0.00003 0.00044 -0.00061 -0.00018 -1.52064 D127 1.71112 0.00006 -0.00150 0.00174 0.00024 1.71136 D128 1.52577 0.00004 0.00039 -0.00089 -0.00050 1.52528 D129 -1.52583 0.00007 -0.00154 0.00146 -0.00008 -1.52591 D130 3.12442 0.00000 -0.00023 0.00010 -0.00013 3.12429 D131 -0.03088 0.00000 -0.00011 -0.00006 -0.00016 -0.03104 D132 -0.07174 -0.00000 -0.00023 0.00016 -0.00007 -0.07181 D133 3.05615 -0.00000 -0.00010 -0.00000 -0.00011 3.05604 D134 -0.78279 0.00000 0.00530 -0.00033 0.00497 -0.77782 D135 -2.90239 -0.00001 0.00537 -0.00051 0.00487 -2.89752 D136 1.29800 -0.00000 0.00557 -0.00051 0.00506 1.30307 D137 2.41522 0.00001 0.00530 -0.00038 0.00492 2.42014 D138 0.29563 -0.00001 0.00537 -0.00056 0.00481 0.30044 D139 -1.78717 0.00000 0.00557 -0.00056 0.00501 -1.78216 D140 3.13786 -0.00000 0.00017 0.00008 0.00025 3.13811 D141 -0.01825 0.00001 0.00045 -0.00002 0.00043 -0.01782 D142 -0.01759 -0.00000 0.00030 -0.00008 0.00021 -0.01738 D143 3.10948 0.00001 0.00057 -0.00018 0.00039 3.10987 D144 -3.11765 -0.00001 -0.00040 0.00012 -0.00028 -3.11794 D145 0.02204 -0.00000 -0.00017 0.00016 -0.00001 0.02203 D146 0.00942 -0.00000 -0.00013 0.00002 -0.00011 0.00931 D147 -3.13407 0.00001 0.00010 0.00006 0.00016 -3.13391 D148 0.02357 -0.00001 -0.00044 -0.00021 -0.00064 0.02293 D149 -3.10465 -0.00003 -0.00193 0.00002 -0.00191 -3.10656 D150 -3.11989 -0.00000 -0.00021 -0.00017 -0.00038 -3.12027 D151 0.03507 -0.00002 -0.00170 0.00006 -0.00164 0.03343 D152 2.44523 -0.00004 -0.01791 -0.00091 -0.01882 2.42641 D153 0.33336 -0.00003 -0.01771 -0.00080 -0.01851 0.31485 D154 -1.75423 -0.00003 -0.01825 -0.00074 -0.01900 -1.77323 D155 -0.71030 -0.00002 -0.01636 -0.00115 -0.01750 -0.72781 D156 -2.82217 -0.00001 -0.01616 -0.00104 -0.01719 -2.83937 D157 1.37341 -0.00001 -0.01670 -0.00098 -0.01768 1.35574 D158 0.13675 -0.00000 -0.00071 0.00033 -0.00038 0.13637 D159 2.77105 -0.00004 0.00106 0.00023 0.00130 2.77235 D160 -2.96628 0.00006 -0.00178 0.00107 -0.00072 -2.96700 D161 -0.33198 0.00002 -0.00001 0.00096 0.00096 -0.33102 D162 -0.13721 0.00001 0.00077 -0.00035 0.00042 -0.13679 D163 -3.03350 0.00001 0.00310 -0.00063 0.00247 -3.03103 D164 2.96381 -0.00006 0.00190 -0.00113 0.00078 2.96459 D165 0.06751 -0.00006 0.00423 -0.00140 0.00283 0.07035 D166 1.23471 -0.00005 -0.00498 0.00034 -0.00464 1.23008 D167 -0.80008 -0.00004 -0.00477 0.00037 -0.00440 -0.80448 D168 -2.93038 -0.00006 -0.00428 0.00023 -0.00405 -2.93443 D169 -1.86168 0.00002 -0.00624 0.00120 -0.00504 -1.86672 D170 2.38671 0.00003 -0.00603 0.00123 -0.00480 2.38191 D171 0.25641 0.00001 -0.00554 0.00109 -0.00445 0.25196 D172 1.29984 -0.00004 0.00054 -0.00000 0.00054 1.30037 D173 -1.76684 -0.00005 0.00141 -0.00057 0.00084 -1.76601 D174 -2.23953 -0.00009 -0.00324 0.00050 -0.00274 -2.24227 D175 0.97698 -0.00009 -0.00237 -0.00007 -0.00244 0.97454 D176 -0.05868 0.00000 -0.00037 -0.00042 -0.00079 -0.05947 D177 3.11939 0.00002 -0.00046 0.00003 -0.00044 3.11896 D178 3.00808 0.00000 -0.00126 0.00016 -0.00110 3.00698 D179 -0.09704 0.00002 -0.00135 0.00061 -0.00074 -0.09778 D180 -3.12196 -0.00001 0.00052 -0.00004 0.00048 -3.12148 D181 0.07206 -0.00003 0.00157 -0.00043 0.00114 0.07320 D182 0.09682 -0.00002 0.00141 -0.00063 0.00078 0.09759 D183 -2.99235 -0.00004 0.00246 -0.00103 0.00144 -2.99092 D184 2.81236 0.00001 0.00332 -0.00035 0.00297 2.81533 D185 0.70376 0.00002 0.00317 -0.00028 0.00289 0.70665 D186 -1.38638 0.00000 0.00261 -0.00005 0.00256 -1.38382 D187 -0.36629 -0.00000 0.00342 -0.00081 0.00261 -0.36368 D188 -2.47489 -0.00000 0.00327 -0.00073 0.00253 -2.47236 D189 1.71816 -0.00001 0.00270 -0.00050 0.00220 1.72036 D190 -3.11550 -0.00001 0.00000 -0.00016 -0.00016 -3.11566 D191 0.03021 0.00000 0.00028 -0.00004 0.00024 0.03045 D192 0.06222 0.00001 -0.00010 0.00029 0.00019 0.06241 D193 -3.07525 0.00001 0.00018 0.00041 0.00059 -3.07466 D194 -3.13653 0.00000 0.00044 -0.00029 0.00015 -3.13638 D195 0.03478 -0.00001 0.00072 -0.00050 0.00022 0.03500 D196 0.00924 0.00001 0.00071 -0.00016 0.00055 0.00979 D197 -3.10263 -0.00001 0.00100 -0.00038 0.00062 -3.10201 D198 3.08484 0.00002 -0.00074 0.00040 -0.00033 3.08451 D199 -0.03470 0.00001 -0.00066 0.00048 -0.00018 -0.03487 D200 -0.02704 0.00000 -0.00045 0.00019 -0.00026 -0.02729 D201 3.13661 -0.00000 -0.00037 0.00027 -0.00010 3.13651 D202 -0.03030 0.00001 -0.00038 0.00007 -0.00031 -0.03062 D203 3.06125 0.00003 -0.00138 0.00045 -0.00093 3.06031 D204 3.13306 -0.00000 -0.00031 0.00015 -0.00016 3.13290 D205 -0.05858 0.00002 -0.00131 0.00053 -0.00078 -0.05936 D206 -1.73197 0.00001 -0.00076 0.00023 -0.00053 -1.73250 D207 2.47851 0.00002 -0.00069 0.00021 -0.00049 2.47802 D208 0.39883 0.00000 -0.00046 0.00010 -0.00035 0.39848 D209 1.46226 -0.00001 0.00029 -0.00017 0.00012 1.46239 D210 -0.61044 -0.00001 0.00036 -0.00019 0.00017 -0.61027 D211 -2.69012 -0.00002 0.00060 -0.00029 0.00030 -2.68982 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.033017 0.001800 NO RMS Displacement 0.003619 0.001200 NO Predicted change in Energy=-2.347715D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:13:02 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.01D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277757 -0.205349 -0.930007 2 13 0 2.798956 0.110867 0.784283 3 6 0 -1.208835 2.546388 -0.196919 4 6 0 -2.387123 3.275817 -0.242343 5 1 0 -3.319422 2.753809 -0.066750 6 6 0 -2.417914 4.652230 -0.525286 7 1 0 -3.367512 5.176618 -0.544734 8 6 0 -1.241721 5.305436 -0.785163 9 1 0 -1.230375 6.368092 -1.007124 10 6 0 -0.007182 4.606733 -0.777420 11 6 0 1.179663 5.334312 -1.047099 12 1 0 1.094225 6.395689 -1.259420 13 6 0 2.402473 4.715001 -1.034991 14 1 0 3.313419 5.268526 -1.237597 15 6 0 2.469954 3.337798 -0.759390 16 1 0 3.432707 2.840072 -0.750498 17 6 0 1.340826 2.580714 -0.490917 18 6 0 0.041686 3.190216 -0.488295 19 6 0 -2.017081 0.741291 1.219122 20 6 0 -1.913145 1.402229 2.606729 21 6 0 -1.713170 0.332103 3.706284 22 1 0 -0.834600 -0.283278 3.515837 23 1 0 -2.582201 -0.311693 3.822927 24 1 0 -1.551461 0.854079 4.653514 25 6 0 -3.220227 2.161350 2.928274 26 1 0 -3.110826 2.631691 3.910365 27 1 0 -4.073804 1.483261 2.977554 28 1 0 -3.426398 2.948329 2.200622 29 6 0 -0.720043 2.375817 2.685039 30 1 0 -0.893944 3.298078 2.132858 31 1 0 0.196694 1.913159 2.315704 32 1 0 -0.560566 2.640664 3.733612 33 6 0 -3.516431 -1.220208 1.722032 34 6 0 -4.904672 -1.001708 1.829705 35 6 0 -5.656299 -1.884505 2.610900 36 1 0 -6.724291 -1.715890 2.713889 37 6 0 -5.058213 -2.975054 3.237776 38 1 0 -5.655302 -3.649545 3.843743 39 6 0 -3.696444 -3.206695 3.070761 40 1 0 -3.229566 -4.068338 3.539647 41 6 0 -2.904493 -2.346693 2.302164 42 6 0 -5.592482 0.106655 1.071994 43 1 0 -5.047818 1.051411 1.113713 44 1 0 -6.598507 0.275043 1.464024 45 1 0 -5.687116 -0.150138 0.011316 46 6 0 -1.442834 -2.659142 2.109457 47 1 0 -0.990124 -3.008676 3.041471 48 1 0 -0.870095 -1.799842 1.765034 49 1 0 -1.318795 -3.448627 1.361318 50 6 0 1.618715 0.286124 -1.216800 51 53 0 -3.883014 0.826572 -2.572556 52 53 0 -1.276081 -2.319588 -1.833059 53 53 0 2.094107 -0.693044 3.050557 54 53 0 5.218638 0.799393 0.665572 55 7 0 -1.346847 1.154517 0.101668 56 7 0 -2.758802 -0.331037 0.905054 57 7 0 1.580380 1.200477 -0.226571 58 7 0 2.287389 -0.802654 -0.820258 59 6 0 1.026288 0.532265 -2.564939 60 1 0 1.634963 1.273259 -3.091097 61 1 0 0.029235 0.963726 -2.456745 62 1 0 0.973730 -0.385048 -3.147328 63 6 0 2.644987 -1.921283 -1.617579 64 6 0 2.306122 -3.206313 -1.142991 65 6 0 1.656313 -3.393046 0.201527 66 6 0 2.626203 -4.314205 -1.927935 67 1 0 2.345428 -5.303227 -1.577896 68 6 0 3.299257 -4.167007 -3.139474 69 1 0 3.536904 -5.038742 -3.741254 70 6 0 3.695629 -2.901876 -3.555294 71 1 0 4.267002 -2.785509 -4.472031 72 6 0 3.396359 -1.760198 -2.800261 73 6 0 3.947177 -0.428497 -3.252421 74 1 0 3.322096 0.041753 -4.019605 75 1 0 4.937905 -0.570229 -3.692068 76 1 0 4.056479 0.274580 -2.424195 77 1 0 1.174553 -4.371659 0.266892 78 1 0 0.904529 -2.630510 0.398828 79 1 0 2.398881 -3.334741 1.005891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545067 0.0337135 0.0329583 Leave Link 202 at Sun Oct 29 11:13:03 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.3229596462 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647905140 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.0581691322 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:13:03 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30024 LenP2D= 87665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 779 782 782 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:13:06 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:13:06 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000026 0.000262 -0.000017 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97833630390 Leave Link 401 at Sun Oct 29 11:13:15 2023, MaxMem= 1073741824 cpu: 69.5 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28612859474 DIIS: error= 3.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28612859474 IErMin= 1 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-05 BMatP= 7.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=8.19D-03 OVMax= 1.82D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -2029.28612696936 Delta-E= 0.000001625373 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28612859474 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 7.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.105D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=2.61D-04 DE= 1.63D-06 OVMax= 2.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28629317604 Delta-E= -0.000166206681 Rises=F Damp=F DIIS: error= 3.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28629317604 IErMin= 1 ErrMin= 3.52D-04 ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-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= 0.160 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=2.61D-04 DE=-1.66D-04 OVMax= 9.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2029.28632447128 Delta-E= -0.000031295240 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28632447128 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-01 0.940D+00 Coeff: 0.602D-01 0.940D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=4.73D-04 DE=-3.13D-05 OVMax= 8.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.62D-06 CP: 1.00D+00 1.01D+00 E= -2029.28631834728 Delta-E= 0.000006124003 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28632447128 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.687D+00 0.318D+00 Coeff: -0.560D-02 0.687D+00 0.318D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=3.24D-04 DE= 6.12D-06 OVMax= 5.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 1.01D+00 3.33D-01 E= -2029.28632614346 Delta-E= -0.000007796179 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28632614346 IErMin= 4 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.424D+00 0.199D+00 0.381D+00 Coeff: -0.383D-02 0.424D+00 0.199D+00 0.381D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=2.03D-05 DE=-7.80D-06 OVMax= 3.53D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.01D+00 3.31D-01 6.56D-01 E= -2029.28632617001 Delta-E= -0.000000026548 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28632617001 IErMin= 5 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.153D+00 0.714D-01 0.170D+00 0.607D+00 Coeff: -0.142D-02 0.153D+00 0.714D-01 0.170D+00 0.607D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=4.38D-06 DE=-2.65D-08 OVMax= 7.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.66D-08 CP: 1.00D+00 1.01D+00 3.31D-01 6.73D-01 9.29D-01 E= -2029.28632617037 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28632617037 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.144D-01 0.648D-02 0.333D-01 0.380D+00 0.566D+00 Coeff: -0.152D-03 0.144D-01 0.648D-02 0.333D-01 0.380D+00 0.566D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.48D-06 DE=-3.62D-10 OVMax= 3.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.31D-01 6.77D-01 9.63D-01 CP: 6.54D-01 E= -2029.28632617048 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28632617048 IErMin= 7 ErrMin= 6.70D-08 ErrMax= 6.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-04-0.376D-02-0.186D-02 0.623D-02 0.172D+00 0.327D+00 Coeff-Com: 0.500D+00 Coeff: 0.241D-04-0.376D-02-0.186D-02 0.623D-02 0.172D+00 0.327D+00 Coeff: 0.500D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=5.50D-07 DE=-1.15D-10 OVMax= 9.22D-07 SCF Done: E(RB3LYP) = -2029.28632617 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0225 KE= 1.984618458728D+03 PE=-1.593174290474D+04 EE= 6.309779950706D+03 Leave Link 502 at Sun Oct 29 11:16:31 2023, MaxMem= 1073741824 cpu: 1568.0 elap: 196.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30024 LenP2D= 87665. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:16:33 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:16:33 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:18:09 2023, MaxMem= 1073741824 cpu: 760.0 elap: 95.1 (Enter /opt/g16/l716.exe) Dipole =-1.00859411D+00 1.17323484D+00 1.99105000D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000144538 -0.000069187 0.000018339 2 13 0.000074487 -0.000059554 -0.000083480 3 6 -0.000040765 -0.000044845 0.000024101 4 6 0.000008760 -0.000009659 0.000001977 5 1 0.000016188 -0.000010075 -0.000001906 6 6 -0.000013884 0.000016451 -0.000002544 7 1 0.000003269 -0.000000689 0.000001986 8 6 0.000013390 0.000005501 0.000002493 9 1 0.000001254 0.000002378 -0.000003972 10 6 0.000003746 -0.000041565 -0.000003512 11 6 -0.000012356 0.000005102 -0.000007039 12 1 0.000000096 0.000003418 -0.000003160 13 6 0.000016809 0.000011744 0.000003395 14 1 -0.000003951 -0.000000424 -0.000001254 15 6 0.000006207 -0.000024931 0.000028023 16 1 0.000013405 0.000021858 0.000007185 17 6 -0.000065749 0.000062693 -0.000068235 18 6 0.000007262 0.000032247 0.000000201 19 6 -0.000126287 0.000026015 -0.000095537 20 6 -0.000016961 -0.000012510 0.000037907 21 6 -0.000000526 0.000026602 0.000003715 22 1 -0.000025951 -0.000022363 0.000005134 23 1 0.000010553 -0.000003907 0.000005807 24 1 -0.000011687 -0.000002902 -0.000002378 25 6 0.000009975 -0.000006118 0.000002411 26 1 0.000009957 -0.000001894 -0.000001517 27 1 -0.000005997 0.000000374 -0.000004803 28 1 -0.000005370 0.000012632 0.000012593 29 6 0.000008498 0.000010698 -0.000028397 30 1 0.000003269 -0.000007673 -0.000003977 31 1 -0.000010041 -0.000012718 0.000004805 32 1 0.000003193 -0.000002674 -0.000000125 33 6 -0.000227420 -0.000158589 -0.000125604 34 6 0.000100553 -0.000033530 0.000013727 35 6 -0.000004331 0.000087760 0.000034167 36 1 0.000000806 -0.000006005 0.000000449 37 6 -0.000069116 -0.000053916 -0.000030340 38 1 0.000004017 -0.000000920 0.000001186 39 6 0.000079178 -0.000052446 0.000024090 40 1 -0.000008878 -0.000001471 0.000000572 41 6 -0.000008174 0.000134114 0.000066469 42 6 0.000001567 0.000004207 -0.000029641 43 1 -0.000010979 0.000001402 0.000014734 44 1 -0.000001958 -0.000010945 0.000006681 45 1 -0.000015712 0.000009839 0.000020066 46 6 0.000033347 -0.000016516 -0.000023377 47 1 -0.000013416 0.000025563 -0.000018908 48 1 0.000006490 0.000003180 0.000018013 49 1 0.000002753 -0.000017114 -0.000004539 50 6 0.000131567 0.000067935 -0.000000726 51 53 0.000010772 0.000035367 -0.000024945 52 53 0.000030787 -0.000017533 -0.000011672 53 53 -0.000033123 0.000005044 -0.000033769 54 53 -0.000023475 -0.000010691 -0.000008118 55 7 0.000131200 0.000071923 0.000023453 56 7 0.000234351 0.000083718 0.000094933 57 7 0.000078192 -0.000040190 0.000145469 58 7 -0.000133821 -0.000018857 -0.000079607 59 6 -0.000035390 -0.000002546 0.000014356 60 1 -0.000044759 0.000027280 -0.000023246 61 1 -0.000000089 0.000007117 0.000004259 62 1 -0.000013347 -0.000003305 0.000004914 63 6 0.000030694 -0.000066970 -0.000006210 64 6 0.000035847 0.000090346 -0.000002434 65 6 -0.000017574 -0.000063482 0.000034386 66 6 -0.000037639 -0.000036896 0.000016563 67 1 0.000007388 0.000004754 0.000004999 68 6 0.000011311 -0.000022594 -0.000013823 69 1 -0.000008018 0.000001562 0.000003582 70 6 0.000003075 0.000029732 -0.000003832 71 1 -0.000002998 -0.000003950 0.000002125 72 6 -0.000030387 -0.000013339 0.000004525 73 6 0.000038179 0.000005785 0.000018108 74 1 0.000017691 -0.000011761 0.000019012 75 1 -0.000000863 0.000007659 0.000003419 76 1 0.000015820 -0.000005561 -0.000008947 77 1 -0.000007238 0.000020470 0.000009508 78 1 0.000021541 0.000026408 0.000000707 79 1 -0.000004671 0.000013935 -0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234351 RMS 0.000044539 Leave Link 716 at Sun Oct 29 11:18:09 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229202 RMS 0.000032067 Search for a local minimum. Step number 74 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32067D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 DE= -3.01D-06 DEPred=-2.35D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.3345D+00 1.4982D-01 Trust test= 1.28D+00 RLast= 4.99D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 1 ITU= -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00059 0.00120 0.00215 0.00269 0.00297 Eigenvalues --- 0.00343 0.00362 0.00483 0.00707 0.00823 Eigenvalues --- 0.01147 0.01326 0.01484 0.01514 0.01554 Eigenvalues --- 0.01583 0.01590 0.01651 0.01687 0.01746 Eigenvalues --- 0.01780 0.01861 0.01886 0.01941 0.01946 Eigenvalues --- 0.01980 0.01997 0.02014 0.02032 0.02042 Eigenvalues --- 0.02073 0.02088 0.02105 0.02105 0.02110 Eigenvalues --- 0.02130 0.02140 0.02143 0.02153 0.02156 Eigenvalues --- 0.02162 0.02213 0.02272 0.02302 0.02591 Eigenvalues --- 0.02639 0.02853 0.03109 0.03297 0.04192 Eigenvalues --- 0.04455 0.04653 0.05233 0.05271 0.05293 Eigenvalues --- 0.05305 0.05747 0.05779 0.05824 0.05941 Eigenvalues --- 0.06246 0.06396 0.06786 0.07024 0.07082 Eigenvalues --- 0.07162 0.07235 0.07333 0.07346 0.07409 Eigenvalues --- 0.07458 0.07494 0.07762 0.08442 0.08630 Eigenvalues --- 0.08851 0.08895 0.09035 0.09882 0.10813 Eigenvalues --- 0.11924 0.12601 0.14079 0.14257 0.15003 Eigenvalues --- 0.15343 0.15633 0.15765 0.15816 0.15882 Eigenvalues --- 0.15951 0.15972 0.15976 0.15987 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16016 0.16022 0.16027 0.16032 0.16042 Eigenvalues --- 0.16059 0.16059 0.16084 0.16098 0.16125 Eigenvalues --- 0.16138 0.16186 0.16227 0.16314 0.16385 Eigenvalues --- 0.16711 0.16795 0.17122 0.18676 0.18998 Eigenvalues --- 0.19987 0.20374 0.21770 0.22079 0.22099 Eigenvalues --- 0.22191 0.22308 0.23215 0.23456 0.23523 Eigenvalues --- 0.23680 0.24131 0.24214 0.24646 0.24885 Eigenvalues --- 0.24996 0.25118 0.25167 0.25406 0.25767 Eigenvalues --- 0.26337 0.26382 0.27893 0.28637 0.29012 Eigenvalues --- 0.29208 0.30009 0.31830 0.32000 0.32278 Eigenvalues --- 0.32704 0.32853 0.32946 0.33009 0.33144 Eigenvalues --- 0.33219 0.33359 0.33492 0.33542 0.33644 Eigenvalues --- 0.33694 0.33818 0.33837 0.33900 0.33948 Eigenvalues --- 0.33979 0.34007 0.34020 0.34036 0.34047 Eigenvalues --- 0.34073 0.34118 0.34168 0.34360 0.34621 Eigenvalues --- 0.34740 0.34770 0.34815 0.34819 0.34824 Eigenvalues --- 0.34836 0.34944 0.34965 0.34982 0.35024 Eigenvalues --- 0.35064 0.35099 0.35271 0.35450 0.35724 Eigenvalues --- 0.36425 0.36763 0.37741 0.38271 0.39201 Eigenvalues --- 0.39783 0.40299 0.40347 0.40701 0.40970 Eigenvalues --- 0.41506 0.41610 0.42142 0.42410 0.42500 Eigenvalues --- 0.42889 0.43209 0.44215 0.45017 0.45211 Eigenvalues --- 0.45310 0.45455 0.45907 0.46199 0.46498 Eigenvalues --- 0.46606 0.47246 0.49228 0.49884 0.50051 Eigenvalues --- 0.52207 0.61703 0.62875 0.76474 0.87115 Eigenvalues --- 4.04238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.26938714D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.01D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2268933813D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.93D-07 Info= 0 Equed=N FErr= 1.90D-11 BErr= 5.02D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.87320 -0.51244 -0.38145 -0.19999 0.26072 RFO-DIIS coefs: 0.05770 -0.21160 0.11292 0.00790 -0.00695 Iteration 1 RMS(Cart)= 0.00352115 RMS(Int)= 0.00002302 Iteration 2 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ITry= 1 IFail=0 DXMaxC= 3.53D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75809 0.00000 -0.00010 0.00001 -0.00009 4.75799 R2 4.73898 -0.00001 -0.00015 -0.00004 -0.00019 4.73879 R3 3.67414 -0.00000 0.00036 -0.00015 0.00022 3.67435 R4 3.59279 -0.00000 -0.00056 0.00018 -0.00038 3.59241 R5 4.73529 0.00001 -0.00010 0.00006 -0.00005 4.73525 R6 4.75934 0.00002 -0.00012 0.00022 0.00009 4.75943 R7 3.63201 0.00011 -0.00073 0.00052 -0.00022 3.63180 R8 3.62058 0.00004 0.00007 0.00002 0.00010 3.62068 R9 2.62018 0.00001 -0.00005 0.00001 -0.00004 2.62014 R10 2.71438 -0.00007 0.00009 -0.00004 0.00005 2.71444 R11 2.70271 -0.00004 -0.00020 -0.00002 -0.00022 2.70248 R12 2.04624 0.00002 0.00003 0.00002 0.00005 2.04630 R13 2.65607 0.00004 0.00000 0.00001 0.00001 2.65608 R14 2.05024 0.00000 0.00001 -0.00000 0.00001 2.05025 R15 2.58944 0.00003 -0.00001 -0.00000 -0.00001 2.58943 R16 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R17 2.68070 0.00002 0.00006 0.00001 0.00006 2.68077 R18 2.67962 0.00002 -0.00004 0.00002 -0.00002 2.67960 R19 2.73358 -0.00008 0.00004 -0.00004 -0.00000 2.73358 R20 2.05181 0.00000 -0.00000 0.00000 0.00000 2.05181 R21 2.59034 0.00003 0.00007 -0.00004 0.00003 2.59037 R22 2.05039 0.00000 0.00000 0.00001 0.00001 2.05039 R23 2.65720 0.00004 -0.00008 0.00004 -0.00004 2.65716 R24 2.04816 -0.00002 0.00003 -0.00005 -0.00003 2.04813 R25 2.61861 -0.00002 0.00009 -0.00002 0.00007 2.61867 R26 2.71178 -0.00007 -0.00002 0.00001 -0.00001 2.71177 R27 2.69398 0.00005 -0.00007 0.00014 0.00007 2.69406 R28 2.91110 -0.00004 -0.00001 -0.00012 -0.00013 2.91097 R29 2.58324 -0.00004 0.00019 -0.00018 0.00001 2.58326 R30 2.53440 0.00006 -0.00025 0.00016 -0.00009 2.53431 R31 2.92400 -0.00001 -0.00001 -0.00003 -0.00004 2.92396 R32 2.92030 0.00001 0.00006 -0.00001 0.00005 2.92034 R33 2.91379 0.00000 -0.00001 -0.00000 -0.00001 2.91378 R34 2.05872 0.00003 -0.00001 0.00003 0.00002 2.05874 R35 2.05563 0.00001 0.00004 0.00001 0.00006 2.05569 R36 2.06651 0.00000 0.00000 -0.00000 0.00000 2.06651 R37 2.06810 0.00000 -0.00001 0.00001 -0.00001 2.06810 R38 2.06217 -0.00001 0.00001 -0.00000 0.00000 2.06217 R39 2.06259 0.00002 -0.00000 0.00002 0.00002 2.06261 R40 2.05773 -0.00001 -0.00001 -0.00001 -0.00002 2.05771 R41 2.06220 0.00001 -0.00004 0.00005 0.00001 2.06221 R42 2.06585 0.00000 0.00003 -0.00001 0.00002 2.06587 R43 2.66348 0.00005 -0.00009 0.00010 0.00001 2.66349 R44 2.65907 -0.00010 0.00005 -0.00015 -0.00010 2.65898 R45 2.69382 -0.00001 0.00006 -0.00001 0.00004 2.69387 R46 2.64193 -0.00004 -0.00000 -0.00008 -0.00008 2.64185 R47 2.85072 -0.00000 0.00000 0.00000 0.00000 2.85072 R48 2.05246 0.00000 0.00001 -0.00000 0.00001 2.05247 R49 2.63207 0.00006 -0.00002 0.00010 0.00008 2.63215 R50 2.05159 0.00000 0.00000 0.00001 0.00001 2.05160 R51 2.62934 -0.00004 0.00002 -0.00010 -0.00008 2.62926 R52 2.05299 0.00000 0.00003 0.00000 0.00003 2.05303 R53 2.64395 0.00006 -0.00002 0.00010 0.00008 2.64403 R54 2.84792 -0.00003 0.00011 -0.00010 0.00001 2.84792 R55 2.06228 0.00000 -0.00004 0.00001 -0.00004 2.06225 R56 2.06502 -0.00000 0.00005 -0.00002 0.00003 2.06505 R57 2.07004 0.00002 0.00001 0.00004 0.00005 2.07008 R58 2.06644 0.00001 0.00010 -0.00000 0.00010 2.06654 R59 2.05716 -0.00000 -0.00008 -0.00001 -0.00008 2.05707 R60 2.06870 0.00000 -0.00001 -0.00002 -0.00003 2.06866 R61 2.54802 -0.00006 0.00014 -0.00020 -0.00006 2.54796 R62 2.52815 0.00005 -0.00004 0.00019 0.00015 2.52830 R63 2.82135 -0.00000 0.00005 -0.00002 0.00003 2.82138 R64 2.68243 0.00004 -0.00022 0.00016 -0.00006 2.68237 R65 2.06698 0.00004 -0.00011 0.00006 -0.00005 2.06693 R66 2.06316 0.00000 -0.00002 0.00003 0.00001 2.06318 R67 2.05572 0.00001 -0.00001 0.00002 0.00001 2.05573 R68 2.66670 -0.00005 0.00002 -0.00007 -0.00005 2.66665 R69 2.66528 -0.00001 0.00023 -0.00005 0.00019 2.66547 R70 2.84393 -0.00003 0.00006 -0.00010 -0.00004 2.84389 R71 2.63616 0.00005 -0.00005 0.00007 0.00003 2.63619 R72 2.06495 -0.00002 0.00009 -0.00008 0.00001 2.06496 R73 2.05760 0.00003 -0.00020 0.00010 -0.00010 2.05750 R74 2.07165 0.00000 0.00004 0.00000 0.00004 2.07169 R75 2.05236 -0.00000 0.00003 -0.00001 0.00001 2.05237 R76 2.63378 -0.00001 0.00001 -0.00003 -0.00002 2.63376 R77 2.05149 0.00000 -0.00000 0.00001 0.00000 2.05150 R78 2.62568 0.00001 0.00001 0.00001 0.00002 2.62570 R79 2.05313 0.00000 0.00000 0.00000 0.00001 2.05314 R80 2.64768 -0.00001 -0.00001 -0.00002 -0.00003 2.64765 R81 2.85422 -0.00003 0.00014 -0.00008 0.00006 2.85428 R82 2.07047 0.00001 -0.00002 0.00002 -0.00000 2.07046 R83 2.06570 0.00000 0.00002 -0.00000 0.00002 2.06572 R84 2.06337 0.00001 0.00001 -0.00003 -0.00001 2.06336 A1 1.94471 0.00004 -0.00006 0.00030 0.00023 1.94495 A2 1.94417 -0.00005 0.00040 -0.00043 -0.00003 1.94414 A3 2.08913 -0.00002 -0.00062 0.00000 -0.00061 2.08852 A4 2.20124 0.00003 0.00016 0.00013 0.00029 2.20153 A5 1.97458 -0.00003 0.00004 -0.00011 -0.00008 1.97450 A6 1.21880 0.00001 -0.00002 -0.00001 -0.00003 1.21877 A7 1.98295 -0.00005 0.00046 -0.00031 0.00015 1.98310 A8 2.07055 0.00005 0.00030 0.00010 0.00040 2.07094 A9 2.12863 0.00005 0.00009 0.00030 0.00039 2.12902 A10 2.01458 0.00001 -0.00123 0.00036 -0.00087 2.01371 A11 1.92560 -0.00001 -0.00003 -0.00022 -0.00025 1.92535 A12 1.22447 -0.00002 0.00018 -0.00010 0.00008 1.22455 A13 2.09139 0.00001 0.00003 0.00003 0.00006 2.09145 A14 2.02285 0.00014 0.00028 -0.00022 0.00006 2.02291 A15 2.16829 -0.00014 -0.00033 0.00020 -0.00013 2.16815 A16 2.06320 0.00002 -0.00002 0.00001 -0.00001 2.06319 A17 2.14170 -0.00005 0.00001 -0.00003 -0.00002 2.14168 A18 2.07816 0.00002 0.00001 0.00003 0.00003 2.07819 A19 2.08990 -0.00001 0.00002 -0.00002 -0.00000 2.08990 A20 2.07853 0.00001 0.00000 -0.00000 -0.00000 2.07853 A21 2.11470 -0.00000 -0.00002 0.00002 0.00000 2.11471 A22 2.11104 0.00000 -0.00001 0.00001 -0.00000 2.11104 A23 2.10736 -0.00001 -0.00001 0.00001 -0.00000 2.10735 A24 2.06477 0.00000 0.00002 -0.00002 0.00000 2.06478 A25 2.06536 0.00007 -0.00005 0.00000 -0.00005 2.06531 A26 2.10925 -0.00003 0.00002 -0.00000 0.00002 2.10927 A27 2.10853 -0.00004 0.00003 0.00000 0.00003 2.10856 A28 2.06338 0.00001 0.00001 0.00001 0.00002 2.06341 A29 2.10965 -0.00001 0.00003 -0.00003 0.00000 2.10965 A30 2.11014 0.00001 -0.00004 0.00001 -0.00003 2.11012 A31 2.11393 -0.00001 -0.00006 0.00003 -0.00003 2.11389 A32 2.07951 0.00002 -0.00005 0.00001 -0.00003 2.07948 A33 2.08974 -0.00001 0.00011 -0.00004 0.00006 2.08981 A34 2.08750 0.00001 0.00015 -0.00010 0.00005 2.08755 A35 2.13410 -0.00004 0.00001 0.00002 0.00004 2.13413 A36 2.06158 0.00003 -0.00016 0.00008 -0.00008 2.06150 A37 2.10132 -0.00000 0.00004 -0.00006 -0.00002 2.10130 A38 2.01304 0.00023 -0.00017 0.00014 -0.00003 2.01301 A39 2.16882 -0.00023 0.00012 -0.00007 0.00005 2.16887 A40 2.03762 0.00007 -0.00007 0.00000 -0.00006 2.03756 A41 2.21200 -0.00014 0.00014 -0.00005 0.00009 2.21209 A42 2.03324 0.00008 -0.00007 0.00005 -0.00002 2.03322 A43 2.18163 0.00002 0.00013 -0.00000 0.00013 2.18176 A44 2.20347 -0.00001 -0.00007 0.00001 -0.00006 2.20341 A45 1.89803 -0.00000 -0.00007 -0.00000 -0.00007 1.89796 A46 1.93060 -0.00002 -0.00038 0.00015 -0.00023 1.93037 A47 1.91890 -0.00001 0.00025 -0.00029 -0.00003 1.91886 A48 1.94858 0.00002 -0.00005 0.00008 0.00002 1.94860 A49 1.87673 0.00003 -0.00002 0.00012 0.00009 1.87683 A50 1.87611 -0.00002 0.00026 -0.00013 0.00014 1.87625 A51 1.91106 -0.00000 -0.00006 0.00007 0.00001 1.91108 A52 1.95052 0.00000 0.00011 -0.00002 0.00009 1.95061 A53 1.96304 -0.00001 -0.00020 0.00002 -0.00018 1.96286 A54 1.88024 0.00001 0.00014 -0.00000 0.00014 1.88038 A55 1.90573 0.00000 -0.00008 0.00004 -0.00004 1.90569 A56 1.87737 -0.00000 0.00002 -0.00006 -0.00004 1.87733 A57 1.88363 0.00000 0.00002 0.00003 0.00004 1.88367 A58 1.88945 0.00001 -0.00015 0.00010 -0.00005 1.88940 A59 1.94524 -0.00000 0.00011 -0.00007 0.00003 1.94527 A60 1.95545 -0.00001 0.00001 -0.00008 -0.00007 1.95539 A61 1.88044 -0.00001 0.00007 -0.00002 0.00005 1.88050 A62 1.88311 0.00000 0.00004 0.00005 0.00010 1.88321 A63 1.90751 0.00001 -0.00008 0.00002 -0.00006 1.90745 A64 1.96650 0.00000 -0.00010 0.00005 -0.00004 1.96646 A65 1.94458 -0.00001 0.00004 -0.00007 -0.00002 1.94456 A66 1.89080 -0.00000 0.00010 -0.00005 0.00006 1.89085 A67 1.89823 0.00001 0.00006 0.00001 0.00007 1.89830 A68 1.88021 0.00000 -0.00002 0.00001 -0.00002 1.88020 A69 1.88052 0.00001 -0.00009 0.00005 -0.00004 1.88047 A70 2.11876 0.00001 0.00007 -0.00007 -0.00000 2.11876 A71 2.06073 -0.00007 0.00009 -0.00030 -0.00021 2.06052 A72 2.09961 0.00006 -0.00016 0.00034 0.00018 2.09979 A73 2.06500 0.00001 0.00000 0.00004 0.00004 2.06504 A74 2.12306 -0.00004 -0.00002 -0.00006 -0.00009 2.12297 A75 2.09379 0.00004 0.00002 0.00002 0.00005 2.09384 A76 2.07557 0.00001 -0.00003 0.00004 0.00000 2.07557 A77 2.11185 -0.00001 -0.00002 0.00000 -0.00002 2.11183 A78 2.09568 0.00000 0.00005 -0.00004 0.00001 2.09569 A79 2.09612 -0.00000 0.00002 -0.00001 0.00001 2.09613 A80 2.09046 -0.00000 0.00002 -0.00003 -0.00001 2.09045 A81 2.09652 0.00001 -0.00004 0.00004 -0.00000 2.09652 A82 2.09536 0.00001 -0.00013 0.00007 -0.00006 2.09530 A83 2.11483 -0.00000 0.00000 0.00000 0.00001 2.11484 A84 2.07299 -0.00001 0.00013 -0.00008 0.00006 2.07305 A85 2.06282 0.00000 -0.00004 0.00005 0.00001 2.06283 A86 2.13536 0.00001 0.00049 -0.00001 0.00048 2.13583 A87 2.08495 -0.00001 -0.00044 -0.00004 -0.00048 2.08446 A88 1.97067 0.00001 0.00004 -0.00003 0.00001 1.97068 A89 1.93133 -0.00000 0.00005 -0.00002 0.00004 1.93137 A90 1.93211 0.00000 -0.00021 0.00008 -0.00014 1.93198 A91 1.88847 0.00001 0.00005 0.00008 0.00013 1.88861 A92 1.85780 -0.00002 0.00012 -0.00011 0.00001 1.85780 A93 1.87965 0.00000 -0.00005 -0.00000 -0.00005 1.87959 A94 1.93779 0.00002 -0.00000 0.00009 0.00009 1.93788 A95 1.96826 -0.00002 -0.00023 -0.00003 -0.00026 1.96800 A96 1.92496 0.00000 0.00009 -0.00003 0.00006 1.92502 A97 1.87986 -0.00001 -0.00005 -0.00008 -0.00013 1.87973 A98 1.88079 0.00000 -0.00017 0.00004 -0.00013 1.88066 A99 1.86861 0.00001 0.00038 0.00000 0.00038 1.86900 A100 1.92667 0.00002 0.00006 0.00002 0.00007 1.92674 A101 2.14131 0.00002 0.00015 -0.00014 0.00001 2.14132 A102 2.21448 -0.00003 -0.00018 0.00010 -0.00009 2.21440 A103 2.23457 0.00002 -0.00027 0.00038 0.00011 2.23468 A104 1.55838 0.00001 -0.00022 0.00015 -0.00007 1.55831 A105 2.10849 0.00002 0.00000 0.00011 0.00011 2.10861 A106 1.60404 -0.00001 0.00027 -0.00007 0.00020 1.60424 A107 2.38748 -0.00001 -0.00070 -0.00006 -0.00076 2.38672 A108 2.28956 0.00002 0.00038 0.00006 0.00044 2.29000 A109 2.42333 0.00004 0.00053 -0.00003 0.00051 2.42384 A110 1.55458 0.00000 0.00004 0.00000 0.00004 1.55462 A111 2.12368 -0.00004 -0.00029 0.00006 -0.00021 2.12348 A112 1.56444 0.00000 -0.00023 0.00009 -0.00014 1.56430 A113 2.46369 0.00009 -0.00023 0.00002 -0.00021 2.46348 A114 2.21526 -0.00009 -0.00007 0.00000 -0.00006 2.21520 A115 1.90206 -0.00006 0.00040 -0.00027 0.00013 1.90219 A116 1.91563 0.00002 -0.00008 0.00008 0.00000 1.91564 A117 1.94289 0.00001 -0.00002 0.00000 -0.00002 1.94288 A118 1.86308 0.00002 -0.00013 0.00009 -0.00004 1.86304 A119 1.91836 0.00001 0.00009 0.00001 0.00010 1.91846 A120 1.92002 0.00000 -0.00026 0.00009 -0.00017 1.91985 A121 2.05807 0.00005 0.00024 -0.00007 0.00017 2.05824 A122 2.11205 -0.00004 -0.00026 0.00014 -0.00012 2.11193 A123 2.11057 -0.00001 0.00001 -0.00008 -0.00007 2.11050 A124 2.11430 0.00002 0.00008 -0.00006 0.00002 2.11431 A125 2.07016 0.00001 -0.00011 0.00012 0.00001 2.07017 A126 2.09813 -0.00002 0.00002 -0.00006 -0.00003 2.09810 A127 1.93363 -0.00001 -0.00015 0.00001 -0.00015 1.93349 A128 1.95316 -0.00001 0.00028 -0.00018 0.00010 1.95326 A129 1.93525 -0.00000 0.00001 0.00002 0.00003 1.93528 A130 1.88804 0.00001 -0.00004 0.00009 0.00005 1.88809 A131 1.87798 0.00002 -0.00030 0.00019 -0.00011 1.87787 A132 1.87285 0.00000 0.00019 -0.00011 0.00008 1.87292 A133 2.07437 -0.00000 0.00012 -0.00005 0.00007 2.07444 A134 2.11304 -0.00000 0.00007 -0.00004 0.00004 2.11307 A135 2.09577 0.00000 -0.00019 0.00009 -0.00010 2.09567 A136 2.09760 0.00001 -0.00022 0.00012 -0.00010 2.09750 A137 2.08756 -0.00001 0.00004 -0.00005 -0.00001 2.08756 A138 2.09764 -0.00000 0.00017 -0.00007 0.00011 2.09775 A139 2.09447 -0.00000 0.00009 -0.00006 0.00004 2.09450 A140 2.11734 -0.00001 -0.00006 0.00004 -0.00002 2.11732 A141 2.07117 0.00001 -0.00003 0.00001 -0.00002 2.07116 A142 2.06304 0.00002 -0.00003 0.00006 0.00003 2.06307 A143 2.14839 -0.00005 0.00010 -0.00003 0.00007 2.14846 A144 2.07057 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-2.83937 -0.00002 -0.01651 -0.00090 -0.01741 -2.85677 D157 1.35574 -0.00001 -0.01690 -0.00086 -0.01776 1.33798 D158 0.13637 0.00001 -0.00023 -0.00003 -0.00026 0.13611 D159 2.77235 0.00004 0.00038 -0.00000 0.00038 2.77273 D160 -2.96700 0.00004 -0.00086 0.00067 -0.00019 -2.96719 D161 -0.33102 0.00007 -0.00025 0.00070 0.00045 -0.33057 D162 -0.13679 -0.00001 0.00026 0.00001 0.00027 -0.13651 D163 -3.03103 -0.00004 0.00187 -0.00032 0.00155 -3.02948 D164 2.96459 -0.00005 0.00093 -0.00073 0.00020 2.96479 D165 0.07035 -0.00007 0.00254 -0.00107 0.00148 0.07183 D166 1.23008 -0.00001 -0.00378 0.00097 -0.00281 1.22726 D167 -0.80448 -0.00001 -0.00382 0.00098 -0.00284 -0.80731 D168 -2.93443 -0.00003 -0.00342 0.00081 -0.00261 -2.93704 D169 -1.86672 0.00002 -0.00452 0.00179 -0.00273 -1.86945 D170 2.38191 0.00003 -0.00456 0.00180 -0.00276 2.37915 D171 0.25196 0.00000 -0.00416 0.00163 -0.00253 0.24943 D172 1.30037 -0.00003 0.00040 -0.00037 0.00004 1.30041 D173 -1.76601 -0.00005 0.00068 -0.00024 0.00043 -1.76557 D174 -2.24227 -0.00004 -0.00218 0.00018 -0.00200 -2.24426 D175 0.97454 -0.00005 -0.00191 0.00031 -0.00160 0.97294 D176 -0.05947 0.00002 -0.00070 0.00043 -0.00026 -0.05973 D177 3.11896 0.00002 -0.00052 0.00062 0.00010 3.11906 D178 3.00698 0.00003 -0.00098 0.00032 -0.00066 3.00632 D179 -0.09778 0.00004 -0.00081 0.00051 -0.00030 -0.09808 D180 -3.12148 -0.00002 0.00062 -0.00070 -0.00008 -3.12155 D181 0.07320 -0.00004 0.00129 -0.00105 0.00023 0.07343 D182 0.09759 -0.00004 0.00090 -0.00057 0.00032 0.09792 D183 -2.99092 -0.00007 0.00156 -0.00093 0.00063 -2.99028 D184 2.81533 -0.00000 0.00246 -0.00030 0.00216 2.81749 D185 0.70665 0.00000 0.00242 -0.00029 0.00213 0.70878 D186 -1.38382 0.00001 0.00199 -0.00005 0.00194 -1.38187 D187 -0.36368 -0.00001 0.00228 -0.00049 0.00179 -0.36189 D188 -2.47236 -0.00000 0.00224 -0.00048 0.00176 -2.47060 D189 1.72036 0.00001 0.00181 -0.00024 0.00157 1.72193 D190 -3.11566 -0.00000 -0.00008 0.00001 -0.00007 -3.11573 D191 0.03045 -0.00001 0.00018 -0.00011 0.00007 0.03052 D192 0.06241 -0.00000 0.00009 0.00020 0.00029 0.06270 D193 -3.07466 -0.00001 0.00035 0.00008 0.00043 -3.07423 D194 -3.13638 0.00000 0.00033 -0.00019 0.00014 -3.13624 D195 0.03500 -0.00001 0.00034 -0.00020 0.00014 0.03514 D196 0.00979 -0.00000 0.00060 -0.00032 0.00028 0.01007 D197 -3.10201 -0.00002 0.00061 -0.00033 0.00028 -3.10173 D198 3.08451 0.00002 -0.00032 0.00017 -0.00015 3.08436 D199 -0.03487 0.00001 -0.00025 0.00014 -0.00011 -0.03498 D200 -0.02729 0.00001 -0.00030 0.00015 -0.00015 -0.02744 D201 3.13651 -0.00000 -0.00023 0.00012 -0.00011 3.13640 D202 -0.03062 0.00001 -0.00036 0.00024 -0.00012 -0.03073 D203 3.06031 0.00004 -0.00098 0.00058 -0.00041 3.05991 D204 3.13290 0.00000 -0.00029 0.00021 -0.00008 3.13282 D205 -0.05936 0.00003 -0.00091 0.00055 -0.00037 -0.05973 D206 -1.73250 0.00002 -0.00115 0.00022 -0.00092 -1.73343 D207 2.47802 0.00002 -0.00112 0.00025 -0.00087 2.47716 D208 0.39848 0.00000 -0.00092 0.00013 -0.00079 0.39768 D209 1.46239 -0.00001 -0.00048 -0.00013 -0.00062 1.46177 D210 -0.61027 -0.00001 -0.00045 -0.00010 -0.00056 -0.61083 D211 -2.68982 -0.00003 -0.00026 -0.00023 -0.00048 -2.69030 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.035334 0.001800 NO RMS Displacement 0.003521 0.001200 NO Predicted change in Energy=-1.626645D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:18:09 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.90D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277275 -0.203696 -0.930315 2 13 0 2.797578 0.109403 0.785127 3 6 0 -1.208724 2.547233 -0.193321 4 6 0 -2.386836 3.276980 -0.237544 5 1 0 -3.319230 2.754946 -0.062351 6 6 0 -2.417352 4.653761 -0.518759 7 1 0 -3.366811 5.178450 -0.537127 8 6 0 -1.241094 5.306933 -0.778396 9 1 0 -1.229559 6.369822 -0.999227 10 6 0 -0.006740 4.607821 -0.772171 11 6 0 1.180086 5.335311 -1.042134 12 1 0 1.094807 6.396917 -1.253378 13 6 0 2.402724 4.715597 -1.031800 14 1 0 3.313630 5.269051 -1.234796 15 6 0 2.470009 3.338163 -0.757420 16 1 0 3.432595 2.840125 -0.749582 17 6 0 1.340878 2.581159 -0.488547 18 6 0 0.041908 3.191002 -0.484491 19 6 0 -2.017544 0.740359 1.220088 20 6 0 -1.914131 1.399143 2.608685 21 6 0 -1.715675 0.327015 3.706532 22 1 0 -0.838987 -0.290501 3.514269 23 1 0 -2.586345 -0.314619 3.823134 24 1 0 -1.551509 0.847145 4.654357 25 6 0 -3.220983 2.158629 2.930423 26 1 0 -3.112689 2.625770 3.914160 27 1 0 -4.075376 1.481312 2.976118 28 1 0 -3.425092 2.948046 2.204817 29 6 0 -0.720462 2.371835 2.689289 30 1 0 -0.893243 3.294823 2.137994 31 1 0 0.196328 1.908950 2.320358 32 1 0 -0.561795 2.635413 3.738318 33 6 0 -3.516113 -1.222995 1.719213 34 6 0 -4.904724 -1.006442 1.826154 35 6 0 -5.655987 -1.891907 2.604596 36 1 0 -6.724264 -1.724756 2.707067 37 6 0 -5.057172 -2.983326 3.229354 38 1 0 -5.654025 -3.660066 3.833048 39 6 0 -3.694973 -3.212796 3.063211 40 1 0 -3.227514 -4.074977 3.530569 41 6 0 -2.903278 -2.349823 2.297606 42 6 0 -5.593095 0.102893 1.070376 43 1 0 -5.047890 1.047318 1.112024 44 1 0 -6.598534 0.271385 1.463905 45 1 0 -5.689334 -0.153098 0.009623 46 6 0 -1.440631 -2.659422 2.107786 47 1 0 -0.985187 -2.992548 3.044528 48 1 0 -0.872005 -1.803140 1.749455 49 1 0 -1.314359 -3.460051 1.371990 50 6 0 1.618934 0.287414 -1.216579 51 53 0 -3.882751 0.830036 -2.571434 52 53 0 -1.275843 -2.317169 -1.835145 53 53 0 2.091762 -0.696667 3.050306 54 53 0 5.217142 0.798776 0.667920 55 7 0 -1.346890 1.155110 0.103444 56 7 0 -2.759229 -0.331389 0.904162 57 7 0 1.580346 1.200644 -0.225369 58 7 0 2.287085 -0.802121 -0.820957 59 6 0 1.027390 0.535267 -2.564812 60 1 0 1.634900 1.278732 -3.088771 61 1 0 0.029265 0.964288 -2.456719 62 1 0 0.977274 -0.380908 -3.149209 63 6 0 2.646198 -1.919080 -1.619878 64 6 0 2.308945 -3.205311 -1.147487 65 6 0 1.659449 -3.395170 0.196721 66 6 0 2.630740 -4.311507 -1.934147 67 1 0 2.351289 -5.301513 -1.585818 68 6 0 3.303995 -4.161495 -3.145217 69 1 0 3.542805 -5.032009 -3.748306 70 6 0 3.699012 -2.895191 -3.558788 71 1 0 4.270661 -2.776587 -4.475071 72 6 0 3.398040 -1.755153 -2.801989 73 6 0 3.947952 -0.422158 -3.251540 74 1 0 3.323478 0.048688 -4.018852 75 1 0 4.939374 -0.562275 -3.690161 76 1 0 4.055542 0.279821 -2.422168 77 1 0 1.180821 -4.375391 0.261052 78 1 0 0.905252 -2.635241 0.394569 79 1 0 2.401684 -3.335379 1.001315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545076 0.0337201 0.0329620 Leave Link 202 at Sun Oct 29 11:18:09 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.2160650408 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647892140 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9512758268 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:18:09 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 786 786 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:18:12 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:18:13 2023, MaxMem= 1073741824 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000674 0.000128 -0.000085 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97834527189 Leave Link 401 at Sun Oct 29 11:18:21 2023, MaxMem= 1073741824 cpu: 70.4 elap: 8.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28612719492 DIIS: error= 3.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28612719492 IErMin= 1 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-05 BMatP= 7.69D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=8.19D-03 OVMax= 1.85D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -2029.28612290775 Delta-E= 0.000004287175 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28612719492 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 7.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.105D+01 Coeff: -0.491D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=2.68D-04 DE= 4.29D-06 OVMax= 2.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28629654671 Delta-E= -0.000173638969 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28629654671 IErMin= 1 ErrMin= 3.49D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=2.68D-04 DE=-1.74D-04 OVMax= 9.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2029.28632848654 Delta-E= -0.000031939829 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28632848654 IErMin= 2 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-07 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-01 0.971D+00 Coeff: 0.290D-01 0.971D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=4.63D-04 DE=-3.19D-05 OVMax= 6.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-06 CP: 1.00D+00 1.01D+00 E= -2029.28632460913 Delta-E= 0.000003877409 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28632848654 IErMin= 2 ErrMin= 2.73D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 8.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.704D+00 0.302D+00 Coeff: -0.586D-02 0.704D+00 0.302D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.27D-04 DE= 3.88D-06 OVMax= 4.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 1.00D+00 1.01D+00 3.17D-01 E= -2029.28632935805 Delta-E= -0.000004748913 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28632935805 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 8.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.442D+00 0.192D+00 0.370D+00 Coeff: -0.392D-02 0.442D+00 0.192D+00 0.370D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=1.73D-05 DE=-4.75D-06 OVMax= 4.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.01D+00 3.18D-01 7.14D-01 E= -2029.28632937565 Delta-E= -0.000000017604 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28632937565 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.207D+00 0.902D-01 0.225D+00 0.479D+00 Coeff: -0.188D-02 0.207D+00 0.902D-01 0.225D+00 0.479D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=6.40D-06 DE=-1.76D-08 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 1.01D+00 3.17D-01 7.38D-01 8.57D-01 E= -2029.28632937648 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28632937648 IErMin= 6 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.223D-01 0.975D-02 0.538D-01 0.339D+00 0.576D+00 Coeff: -0.223D-03 0.223D-01 0.975D-02 0.538D-01 0.339D+00 0.576D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.05D-06 DE=-8.29D-10 OVMax= 4.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.01D+00 3.17D-01 7.43D-01 9.03D-01 CP: 6.68D-01 E= -2029.28632937666 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 8.91D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28632937666 IErMin= 7 ErrMin= 8.91D-08 ErrMax= 8.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.317D-02-0.133D-02 0.147D-01 0.165D+00 0.348D+00 Coeff-Com: 0.477D+00 Coeff: 0.161D-04-0.317D-02-0.133D-02 0.147D-01 0.165D+00 0.348D+00 Coeff: 0.477D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=8.01D-07 DE=-1.79D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2029.28632938 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0225 KE= 1.984618321387D+03 PE=-1.593153021869D+04 EE= 6.309674292102D+03 Leave Link 502 at Sun Oct 29 11:21:38 2023, MaxMem= 1073741824 cpu: 1568.1 elap: 196.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:21:40 2023, MaxMem= 1073741824 cpu: 16.2 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:21:40 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:23:15 2023, MaxMem= 1073741824 cpu: 758.4 elap: 95.0 (Enter /opt/g16/l716.exe) Dipole =-1.00779726D+00 1.17183849D+00 2.01065528D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000133870 -0.000033387 0.000043891 2 13 0.000030608 -0.000040618 -0.000089815 3 6 -0.000078308 -0.000024265 0.000014112 4 6 0.000032743 -0.000002945 -0.000001055 5 1 -0.000001152 -0.000000016 0.000000253 6 6 -0.000007270 0.000015972 -0.000006015 7 1 -0.000000800 -0.000001568 0.000005007 8 6 -0.000001596 -0.000005319 0.000008803 9 1 0.000000242 0.000001502 -0.000007241 10 6 0.000020055 -0.000022435 -0.000001478 11 6 -0.000024577 0.000001484 -0.000006349 12 1 0.000002567 0.000001581 -0.000003238 13 6 0.000031247 0.000027215 0.000005342 14 1 -0.000004084 -0.000006017 -0.000003973 15 6 0.000021589 -0.000062012 0.000020925 16 1 0.000002144 0.000019550 0.000006893 17 6 -0.000069332 0.000067219 -0.000088950 18 6 0.000024164 0.000044331 0.000002594 19 6 -0.000142236 0.000046025 -0.000081495 20 6 -0.000015355 -0.000000243 0.000041656 21 6 0.000002257 0.000001807 -0.000010274 22 1 -0.000023064 -0.000005667 0.000004887 23 1 0.000003247 -0.000009600 0.000008538 24 1 -0.000001074 -0.000002514 0.000003673 25 6 -0.000009095 -0.000005971 0.000003702 26 1 0.000018261 0.000003246 -0.000001035 27 1 -0.000002879 -0.000005626 -0.000011018 28 1 -0.000005502 0.000002961 0.000003765 29 6 0.000003944 0.000005055 -0.000025828 30 1 -0.000003936 0.000001917 0.000008353 31 1 -0.000008137 -0.000005783 0.000012268 32 1 0.000004980 -0.000001766 0.000009665 33 6 -0.000268953 -0.000135239 -0.000126278 34 6 0.000123964 -0.000027377 0.000014031 35 6 -0.000001563 0.000096106 0.000034945 36 1 -0.000000482 -0.000009236 0.000002553 37 6 -0.000074668 -0.000053229 -0.000034779 38 1 0.000004344 0.000002463 0.000004004 39 6 0.000100592 -0.000046128 0.000024827 40 1 -0.000016109 0.000005523 0.000002468 41 6 0.000010190 0.000115518 0.000045976 42 6 0.000023094 -0.000017017 -0.000014333 43 1 -0.000009080 0.000001394 0.000010941 44 1 -0.000006879 -0.000010305 0.000007205 45 1 -0.000014165 0.000020068 0.000010454 46 6 0.000020980 -0.000003120 -0.000007356 47 1 -0.000017052 0.000020491 -0.000015725 48 1 0.000008678 -0.000010046 0.000018472 49 1 -0.000010953 -0.000016469 -0.000004991 50 6 0.000064159 0.000032370 0.000011233 51 53 0.000001195 0.000049702 -0.000021106 52 53 0.000013615 -0.000026855 -0.000047197 53 53 -0.000034986 -0.000003286 -0.000019150 54 53 -0.000024150 -0.000021902 -0.000019978 55 7 0.000129703 0.000013720 0.000032217 56 7 0.000247635 0.000015555 0.000058224 57 7 0.000148785 -0.000034595 0.000191684 58 7 -0.000080726 0.000016492 -0.000103956 59 6 -0.000012695 -0.000025758 0.000022828 60 1 -0.000053192 0.000029307 -0.000024616 61 1 0.000003665 0.000017694 -0.000007237 62 1 0.000002081 -0.000002299 -0.000001227 63 6 -0.000034458 -0.000016574 0.000030805 64 6 0.000028322 0.000076264 -0.000007617 65 6 -0.000034969 -0.000101336 0.000032677 66 6 -0.000036998 -0.000035018 0.000016054 67 1 0.000015252 0.000012048 -0.000001066 68 6 0.000016174 -0.000019626 -0.000005274 69 1 -0.000018339 0.000010009 0.000003803 70 6 0.000010000 0.000014843 0.000002711 71 1 -0.000002839 -0.000007960 0.000000730 72 6 -0.000002719 -0.000012248 -0.000018404 73 6 0.000022819 0.000001869 0.000021776 74 1 0.000028644 -0.000025121 0.000019780 75 1 0.000001837 0.000007986 -0.000005788 76 1 0.000005624 -0.000008411 -0.000007965 77 1 0.000004402 0.000022799 0.000005932 78 1 0.000053710 0.000059355 -0.000005506 79 1 0.000000733 0.000023466 0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268953 RMS 0.000045809 Leave Link 716 at Sun Oct 29 11:23:15 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329491 RMS 0.000042474 Search for a local minimum. Step number 75 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42474D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 DE= -3.21D-06 DEPred=-1.63D-06 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.3345D+00 1.4410D-01 Trust test= 1.97D+00 RLast= 4.80D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 -1 ITU= 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00040 0.00122 0.00188 0.00267 0.00294 Eigenvalues --- 0.00342 0.00378 0.00491 0.00710 0.00830 Eigenvalues --- 0.01100 0.01330 0.01489 0.01513 0.01555 Eigenvalues --- 0.01586 0.01589 0.01649 0.01673 0.01749 Eigenvalues --- 0.01778 0.01860 0.01896 0.01940 0.01943 Eigenvalues --- 0.01983 0.02004 0.02024 0.02036 0.02046 Eigenvalues --- 0.02077 0.02088 0.02105 0.02105 0.02113 Eigenvalues --- 0.02130 0.02138 0.02143 0.02153 0.02159 Eigenvalues --- 0.02162 0.02212 0.02274 0.02301 0.02503 Eigenvalues --- 0.02645 0.02763 0.03090 0.03314 0.04187 Eigenvalues --- 0.04420 0.04642 0.05235 0.05271 0.05291 Eigenvalues --- 0.05322 0.05740 0.05781 0.05822 0.05868 Eigenvalues --- 0.06217 0.06376 0.06934 0.07072 0.07082 Eigenvalues --- 0.07170 0.07233 0.07335 0.07386 0.07437 Eigenvalues --- 0.07468 0.07482 0.07752 0.08436 0.08607 Eigenvalues --- 0.08733 0.08888 0.09027 0.09729 0.10795 Eigenvalues --- 0.12099 0.12573 0.14008 0.14289 0.15003 Eigenvalues --- 0.15346 0.15590 0.15775 0.15822 0.15900 Eigenvalues --- 0.15955 0.15977 0.15978 0.15990 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16015 Eigenvalues --- 0.16018 0.16024 0.16026 0.16032 0.16040 Eigenvalues --- 0.16058 0.16063 0.16095 0.16102 0.16126 Eigenvalues --- 0.16144 0.16187 0.16242 0.16310 0.16408 Eigenvalues --- 0.16612 0.16869 0.17277 0.18625 0.18994 Eigenvalues --- 0.20061 0.20571 0.21637 0.22079 0.22087 Eigenvalues --- 0.22192 0.22233 0.23266 0.23457 0.23521 Eigenvalues --- 0.23776 0.24102 0.24265 0.24652 0.24829 Eigenvalues --- 0.25001 0.25127 0.25243 0.25461 0.25845 Eigenvalues --- 0.26343 0.26686 0.27863 0.28599 0.28928 Eigenvalues --- 0.29058 0.29979 0.31830 0.32042 0.32192 Eigenvalues --- 0.32707 0.32863 0.32944 0.33010 0.33143 Eigenvalues --- 0.33226 0.33406 0.33486 0.33548 0.33647 Eigenvalues --- 0.33695 0.33816 0.33834 0.33907 0.33951 Eigenvalues --- 0.33980 0.34007 0.34016 0.34029 0.34043 Eigenvalues --- 0.34072 0.34128 0.34177 0.34401 0.34580 Eigenvalues --- 0.34697 0.34767 0.34815 0.34819 0.34825 Eigenvalues --- 0.34839 0.34945 0.34972 0.34985 0.35023 Eigenvalues --- 0.35065 0.35105 0.35324 0.35475 0.35808 Eigenvalues --- 0.36163 0.36460 0.37680 0.38138 0.39479 Eigenvalues --- 0.39775 0.40244 0.40339 0.40761 0.41051 Eigenvalues --- 0.41436 0.41617 0.42137 0.42387 0.42534 Eigenvalues --- 0.42887 0.43301 0.44179 0.45007 0.45209 Eigenvalues --- 0.45318 0.45459 0.45915 0.46234 0.46487 Eigenvalues --- 0.46576 0.47299 0.49197 0.49868 0.50050 Eigenvalues --- 0.52433 0.61420 0.62799 0.77109 0.89762 Eigenvalues --- 4.24304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.14224881D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.21D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3400126115D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.53D-08 Info= 0 Equed=N FErr= 5.99D-11 BErr= 4.68D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.06D-07 Info= 0 Equed=N FErr= 5.04D-11 BErr= 5.93D-17 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.47741 -1.08141 -0.75246 0.10021 0.27564 RFO-DIIS coefs: 0.07367 -0.09802 -0.02944 0.03439 0.00000 Iteration 1 RMS(Cart)= 0.00561974 RMS(Int)= 0.00006163 Iteration 2 RMS(Cart)= 0.00006480 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000092 ITry= 1 IFail=0 DXMaxC= 6.12D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75799 0.00001 -0.00008 0.00003 -0.00005 4.75794 R2 4.73879 -0.00000 -0.00038 -0.00004 -0.00043 4.73836 R3 3.67435 -0.00003 0.00031 -0.00019 0.00013 3.67448 R4 3.59241 0.00002 -0.00051 0.00022 -0.00029 3.59212 R5 4.73525 -0.00000 -0.00006 -0.00005 -0.00011 4.73514 R6 4.75943 0.00002 0.00013 -0.00001 0.00012 4.75955 R7 3.63180 0.00013 -0.00025 0.00039 0.00014 3.63194 R8 3.62068 0.00003 0.00009 -0.00001 0.00009 3.62077 R9 2.62014 0.00002 -0.00005 0.00002 -0.00003 2.62011 R10 2.71444 -0.00013 0.00007 -0.00007 -0.00000 2.71443 R11 2.70248 0.00001 -0.00038 0.00008 -0.00029 2.70219 R12 2.04630 -0.00000 0.00007 -0.00003 0.00003 2.04633 R13 2.65608 0.00006 0.00003 -0.00000 0.00003 2.65611 R14 2.05025 -0.00000 0.00001 -0.00000 0.00001 2.05026 R15 2.58943 0.00006 -0.00002 0.00000 -0.00002 2.58940 R16 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R17 2.68077 0.00001 0.00009 -0.00004 0.00005 2.68082 R18 2.67960 0.00002 -0.00003 0.00002 -0.00001 2.67959 R19 2.73358 -0.00011 -0.00001 -0.00004 -0.00004 2.73354 R20 2.05181 0.00000 0.00000 -0.00000 0.00000 2.05181 R21 2.59037 0.00005 0.00004 -0.00003 0.00001 2.59038 R22 2.05039 0.00000 0.00001 -0.00000 0.00000 2.05040 R23 2.65716 0.00007 -0.00006 0.00005 -0.00001 2.65714 R24 2.04813 -0.00001 -0.00003 0.00000 -0.00002 2.04811 R25 2.61867 -0.00006 0.00010 -0.00009 0.00001 2.61868 R26 2.71177 -0.00013 -0.00001 -0.00001 -0.00002 2.71175 R27 2.69406 0.00002 0.00009 0.00003 0.00013 2.69418 R28 2.91097 -0.00006 -0.00023 -0.00008 -0.00031 2.91066 R29 2.58326 -0.00005 -0.00000 -0.00013 -0.00014 2.58312 R30 2.53431 0.00007 -0.00015 0.00011 -0.00004 2.53427 R31 2.92396 0.00001 -0.00011 0.00002 -0.00008 2.92388 R32 2.92034 -0.00000 0.00008 -0.00001 0.00007 2.92041 R33 2.91378 0.00000 -0.00006 0.00004 -0.00002 2.91376 R34 2.05874 0.00002 0.00001 0.00002 0.00002 2.05876 R35 2.05569 0.00001 0.00010 -0.00003 0.00007 2.05576 R36 2.06651 -0.00000 0.00000 -0.00000 0.00000 2.06651 R37 2.06810 0.00001 -0.00000 -0.00000 -0.00000 2.06809 R38 2.06217 -0.00000 0.00001 0.00002 0.00002 2.06219 R39 2.06261 0.00000 0.00002 -0.00002 -0.00000 2.06261 R40 2.05771 0.00001 -0.00003 -0.00000 -0.00003 2.05768 R41 2.06221 0.00001 0.00003 -0.00000 0.00002 2.06223 R42 2.06587 -0.00001 0.00003 -0.00002 0.00001 2.06588 R43 2.66349 0.00010 0.00010 0.00011 0.00021 2.66370 R44 2.65898 -0.00009 -0.00015 -0.00013 -0.00028 2.65869 R45 2.69387 -0.00002 0.00008 -0.00007 0.00001 2.69388 R46 2.64185 -0.00005 -0.00015 -0.00008 -0.00023 2.64162 R47 2.85072 -0.00000 0.00001 -0.00002 -0.00001 2.85071 R48 2.05247 -0.00000 0.00001 -0.00001 0.00001 2.05247 R49 2.63215 0.00006 0.00014 0.00007 0.00021 2.63235 R50 2.05160 -0.00000 0.00001 -0.00001 0.00001 2.05161 R51 2.62926 -0.00005 -0.00015 -0.00008 -0.00023 2.62903 R52 2.05303 -0.00000 0.00005 -0.00000 0.00004 2.05307 R53 2.64403 0.00005 0.00014 0.00007 0.00021 2.64425 R54 2.84792 0.00000 0.00003 -0.00003 0.00001 2.84793 R55 2.06225 0.00000 -0.00006 0.00002 -0.00004 2.06221 R56 2.06505 -0.00001 0.00004 -0.00002 0.00002 2.06507 R57 2.07008 0.00001 0.00006 0.00002 0.00008 2.07016 R58 2.06654 0.00001 0.00016 0.00001 0.00017 2.06671 R59 2.05707 -0.00001 -0.00015 -0.00001 -0.00016 2.05691 R60 2.06866 0.00001 -0.00004 -0.00003 -0.00007 2.06860 R61 2.54796 -0.00006 -0.00013 -0.00006 -0.00019 2.54778 R62 2.52830 -0.00000 0.00026 -0.00003 0.00023 2.52853 R63 2.82138 -0.00001 0.00002 -0.00000 0.00002 2.82141 R64 2.68237 0.00003 -0.00006 0.00007 0.00001 2.68238 R65 2.06693 0.00005 -0.00004 0.00002 -0.00002 2.06691 R66 2.06318 0.00001 0.00003 -0.00001 0.00002 2.06320 R67 2.05573 0.00000 0.00001 -0.00002 -0.00001 2.05572 R68 2.66665 -0.00004 -0.00009 0.00001 -0.00008 2.66657 R69 2.66547 -0.00005 0.00028 -0.00007 0.00021 2.66568 R70 2.84389 -0.00001 -0.00008 0.00003 -0.00004 2.84385 R71 2.63619 0.00003 0.00007 0.00000 0.00007 2.63626 R72 2.06496 -0.00002 0.00000 -0.00003 -0.00003 2.06493 R73 2.05750 0.00008 -0.00014 0.00002 -0.00012 2.05739 R74 2.07169 -0.00001 0.00006 -0.00002 0.00004 2.07174 R75 2.05237 -0.00001 0.00002 -0.00001 0.00000 2.05237 R76 2.63376 -0.00001 -0.00006 -0.00001 -0.00007 2.63369 R77 2.05150 0.00000 0.00001 -0.00001 0.00000 2.05150 R78 2.62570 0.00001 0.00004 0.00000 0.00004 2.62574 R79 2.05314 -0.00000 0.00001 -0.00000 0.00000 2.05314 R80 2.64765 0.00000 -0.00007 -0.00001 -0.00008 2.64757 R81 2.85428 -0.00005 0.00003 -0.00000 0.00003 2.85431 R82 2.07046 0.00001 0.00000 -0.00001 -0.00001 2.07046 R83 2.06572 -0.00000 0.00002 -0.00001 0.00001 2.06573 R84 2.06336 0.00000 -0.00000 -0.00002 -0.00002 2.06334 A1 1.94495 0.00008 0.00042 0.00032 0.00074 1.94569 A2 1.94414 -0.00005 -0.00014 -0.00036 -0.00050 1.94364 A3 2.08852 0.00000 -0.00087 0.00020 -0.00067 2.08785 A4 2.20153 -0.00001 0.00045 0.00013 0.00058 2.20211 A5 1.97450 -0.00007 -0.00016 -0.00041 -0.00056 1.97394 A6 1.21877 0.00002 -0.00006 0.00000 -0.00006 1.21871 A7 1.98310 -0.00006 0.00024 -0.00027 -0.00003 1.98306 A8 2.07094 0.00004 0.00078 0.00006 0.00084 2.07178 A9 2.12902 0.00002 0.00024 0.00020 0.00045 2.12946 A10 2.01371 0.00005 -0.00140 0.00035 -0.00104 2.01267 A11 1.92535 0.00002 -0.00014 -0.00014 -0.00028 1.92507 A12 1.22455 -0.00004 0.00011 -0.00009 0.00002 1.22457 A13 2.09145 -0.00001 0.00008 -0.00002 0.00006 2.09150 A14 2.02291 0.00024 0.00015 -0.00008 0.00007 2.02298 A15 2.16815 -0.00024 -0.00025 0.00011 -0.00014 2.16802 A16 2.06319 0.00003 -0.00002 -0.00000 -0.00002 2.06317 A17 2.14168 -0.00007 -0.00002 -0.00001 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0.00030 -0.00002 0.13609 D159 2.77273 0.00008 0.00033 -0.00029 0.00004 2.77277 D160 -2.96719 0.00003 -0.00023 0.00049 0.00026 -2.96693 D161 -0.33057 0.00008 0.00042 -0.00010 0.00033 -0.33024 D162 -0.13651 -0.00003 0.00034 -0.00032 0.00002 -0.13649 D163 -3.02948 -0.00006 0.00214 -0.00074 0.00140 -3.02808 D164 2.96479 -0.00003 0.00025 -0.00052 -0.00028 2.96451 D165 0.07183 -0.00006 0.00205 -0.00095 0.00110 0.07293 D166 1.22726 0.00001 -0.00405 0.00128 -0.00277 1.22449 D167 -0.80731 0.00002 -0.00405 0.00132 -0.00273 -0.81005 D168 -2.93704 -0.00000 -0.00375 0.00117 -0.00258 -2.93962 D169 -1.86945 0.00001 -0.00395 0.00150 -0.00244 -1.87190 D170 2.37915 0.00002 -0.00395 0.00154 -0.00241 2.37675 D171 0.24943 0.00000 -0.00364 0.00139 -0.00225 0.24718 D172 1.30041 -0.00001 0.00040 -0.00016 0.00024 1.30065 D173 -1.76557 -0.00004 0.00073 -0.00016 0.00057 -1.76501 D174 -2.24426 0.00001 -0.00242 0.00045 -0.00197 -2.24624 D175 0.97294 -0.00001 -0.00208 0.00044 -0.00164 0.97129 D176 -0.05973 0.00002 -0.00030 0.00019 -0.00012 -0.05985 D177 3.11906 0.00001 0.00018 0.00014 0.00032 3.11938 D178 3.00632 0.00005 -0.00064 0.00020 -0.00044 3.00588 D179 -0.09808 0.00004 -0.00015 0.00014 -0.00001 -0.09808 D180 -3.12155 -0.00001 -0.00015 -0.00017 -0.00032 -3.12187 D181 0.07343 -0.00004 0.00006 -0.00044 -0.00038 0.07306 D182 0.09792 -0.00004 0.00017 -0.00017 0.00001 0.09793 D183 -2.99028 -0.00007 0.00039 -0.00044 -0.00005 -2.99033 D184 2.81749 -0.00001 0.00156 -0.00075 0.00082 2.81831 D185 0.70878 -0.00001 0.00152 -0.00070 0.00082 0.70961 D186 -1.38187 0.00001 0.00126 -0.00052 0.00074 -1.38114 D187 -0.36189 -0.00000 0.00107 -0.00069 0.00038 -0.36151 D188 -2.47060 -0.00000 0.00103 -0.00064 0.00038 -2.47022 D189 1.72193 0.00002 0.00077 -0.00047 0.00030 1.72223 D190 -3.11573 -0.00000 -0.00016 0.00010 -0.00005 -3.11579 D191 0.03052 -0.00001 0.00006 -0.00002 0.00004 0.03056 D192 0.06270 -0.00001 0.00032 0.00005 0.00038 0.06308 D193 -3.07423 -0.00002 0.00054 -0.00007 0.00047 -3.07376 D194 -3.13624 0.00000 0.00012 -0.00011 0.00001 -3.13623 D195 0.03514 -0.00001 0.00002 -0.00008 -0.00006 0.03508 D196 0.01007 -0.00001 0.00033 -0.00023 0.00010 0.01017 D197 -3.10173 -0.00003 0.00024 -0.00021 0.00003 -3.10170 D198 3.08436 0.00002 -0.00004 0.00007 0.00003 3.08439 D199 -0.03498 0.00002 0.00000 0.00006 0.00006 -0.03492 D200 -0.02744 0.00001 -0.00013 0.00009 -0.00004 -0.02748 D201 3.13640 -0.00000 -0.00008 0.00008 -0.00000 3.13640 D202 -0.03073 0.00001 -0.00010 0.00006 -0.00004 -0.03077 D203 3.05991 0.00003 -0.00030 0.00032 0.00002 3.05993 D204 3.13282 0.00000 -0.00006 0.00005 -0.00001 3.13281 D205 -0.05973 0.00003 -0.00025 0.00031 0.00006 -0.05967 D206 -1.73343 0.00002 -0.00084 0.00025 -0.00059 -1.73402 D207 2.47716 0.00002 -0.00075 0.00026 -0.00048 2.47668 D208 0.39768 0.00000 -0.00071 0.00022 -0.00049 0.39719 D209 1.46177 -0.00001 -0.00064 -0.00002 -0.00066 1.46111 D210 -0.61083 -0.00001 -0.00054 -0.00001 -0.00055 -0.61138 D211 -2.69030 -0.00002 -0.00051 -0.00005 -0.00056 -2.69086 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.061221 0.001800 NO RMS Displacement 0.005619 0.001200 NO Predicted change in Energy=-2.011254D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:23:16 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.30D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277287 -0.199638 -0.930661 2 13 0 2.795914 0.106384 0.785666 3 6 0 -1.208791 2.549232 -0.184819 4 6 0 -2.386453 3.279860 -0.225866 5 1 0 -3.319059 2.757838 -0.051659 6 6 0 -2.416239 4.657569 -0.502663 7 1 0 -3.365344 5.182990 -0.518475 8 6 0 -1.239775 5.310703 -0.761396 9 1 0 -1.227697 6.374240 -0.979048 10 6 0 -0.005917 4.610640 -0.758674 11 6 0 1.181053 5.337960 -1.028434 12 1 0 1.096311 6.400220 -1.236586 13 6 0 2.403195 4.717207 -1.021967 14 1 0 3.314193 5.270470 -1.225084 15 6 0 2.469832 3.339036 -0.751194 16 1 0 3.432046 2.840272 -0.745895 17 6 0 1.340569 2.582241 -0.482265 18 6 0 0.042056 3.193004 -0.475045 19 6 0 -2.017980 0.737859 1.222724 20 6 0 -1.914579 1.391597 2.613524 21 6 0 -1.716878 0.315183 3.707244 22 1 0 -0.842288 -0.304102 3.511081 23 1 0 -2.589154 -0.324470 3.823089 24 1 0 -1.549447 0.831389 4.656642 25 6 0 -3.221405 2.150299 2.937391 26 1 0 -3.114452 2.611792 3.923934 27 1 0 -4.076425 1.473414 2.977717 28 1 0 -3.423619 2.943860 2.215787 29 6 0 -0.720584 2.363553 2.697916 30 1 0 -0.892704 3.288317 2.149432 31 1 0 0.196197 1.901392 2.328021 32 1 0 -0.562351 2.623778 3.747854 33 6 0 -3.514552 -1.229333 1.714603 34 6 0 -4.903948 -1.016906 1.821068 35 6 0 -5.653798 -1.907943 2.594284 36 1 0 -6.722608 -1.744009 2.696411 37 6 0 -5.052882 -3.001037 3.214320 38 1 0 -5.648754 -3.682391 3.813788 39 6 0 -3.689954 -3.225937 3.048930 40 1 0 -3.220748 -4.089127 3.512717 41 6 0 -2.899439 -2.356873 2.288809 42 6 0 -5.594105 0.094514 1.070004 43 1 0 -5.048876 1.038834 1.113179 44 1 0 -6.598829 0.261595 1.465985 45 1 0 -5.692419 -0.158462 0.008675 46 6 0 -1.435118 -2.660817 2.102773 47 1 0 -0.974731 -2.967625 3.046168 48 1 0 -0.873818 -1.809311 1.722442 49 1 0 -1.304880 -3.478408 1.386637 50 6 0 1.618346 0.290549 -1.216097 51 53 0 -3.882825 0.839667 -2.568151 52 53 0 -1.276956 -2.311403 -1.840058 53 53 0 2.090839 -0.706084 3.048725 54 53 0 5.215205 0.797211 0.670029 55 7 0 -1.347533 1.156374 0.107450 56 7 0 -2.760009 -0.332523 0.903085 57 7 0 1.579543 1.200941 -0.222421 58 7 0 2.285975 -0.800471 -0.823290 59 6 0 1.027885 0.542527 -2.564051 60 1 0 1.634568 1.289227 -3.084331 61 1 0 0.028796 0.969202 -2.455463 62 1 0 0.980070 -0.371467 -3.152032 63 6 0 2.646349 -1.914449 -1.625807 64 6 0 2.310648 -3.202625 -1.157752 65 6 0 1.661514 -3.397893 0.185831 66 6 0 2.634103 -4.305889 -1.947906 67 1 0 2.355872 -5.297388 -1.602858 68 6 0 3.307541 -4.151147 -3.158236 69 1 0 3.547608 -5.019443 -3.764016 70 6 0 3.701038 -2.882985 -3.567613 71 1 0 4.272811 -2.760682 -4.483334 72 6 0 3.398401 -1.745809 -2.807255 73 6 0 3.946801 -0.410753 -3.252565 74 1 0 3.322309 0.061425 -4.019040 75 1 0 4.938730 -0.548264 -3.690874 76 1 0 4.052845 0.289013 -2.421143 77 1 0 1.184811 -4.379236 0.247018 78 1 0 0.905890 -2.640085 0.386021 79 1 0 2.403612 -3.339257 0.990667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545055 0.0337330 0.0329660 Leave Link 202 at Sun Oct 29 11:23:16 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.2253371408 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647993660 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9605377748 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:23:16 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30021 LenP2D= 87656. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 786 787 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:23:19 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:23:19 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001583 -0.000008 -0.000081 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97836157934 Leave Link 401 at Sun Oct 29 11:23:28 2023, MaxMem= 1073741824 cpu: 69.3 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28598992203 DIIS: error= 4.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28598992203 IErMin= 1 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=8.23D-03 OVMax= 3.05D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28611466649 Delta-E= -0.000124744462 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28611466649 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-01 0.107D+01 Coeff: -0.653D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=4.54D-04 DE=-1.25D-04 OVMax= 3.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28630076337 Delta-E= -0.000186096874 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28630076337 IErMin= 1 ErrMin= 3.49D-04 ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=4.54D-04 DE=-1.86D-04 OVMax= 9.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -2029.28633241361 Delta-E= -0.000031650237 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28633241361 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-01 0.954D+00 Coeff: 0.461D-01 0.954D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=4.67D-04 DE=-3.17D-05 OVMax= 7.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 1.01D+00 E= -2029.28632745023 Delta-E= 0.000004963379 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28633241361 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.688D+00 0.317D+00 Coeff: -0.530D-02 0.688D+00 0.317D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=3.41D-04 DE= 4.96D-06 OVMax= 5.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 1.01D+00 3.41D-01 E= -2029.28633376050 Delta-E= -0.000006310275 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28633376050 IErMin= 4 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.433D+00 0.203D+00 0.368D+00 Coeff: -0.386D-02 0.433D+00 0.203D+00 0.368D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=2.38D-05 DE=-6.31D-06 OVMax= 4.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.01D+00 3.34D-01 6.09D-01 E= -2029.28633379764 Delta-E= -0.000000037133 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28633379764 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.216D+00 0.101D+00 0.215D+00 0.470D+00 Coeff: -0.197D-02 0.216D+00 0.101D+00 0.215D+00 0.470D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=5.66D-06 DE=-3.71D-08 OVMax= 1.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.01D+00 3.34D-01 6.28D-01 8.61D-01 E= -2029.28633379873 Delta-E= -0.000000001092 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28633379873 IErMin= 6 ErrMin= 6.83D-07 ErrMax= 6.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03 0.455D-01 0.214D-01 0.610D-01 0.329D+00 0.543D+00 Coeff: -0.436D-03 0.455D-01 0.214D-01 0.610D-01 0.329D+00 0.543D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=2.59D-06 DE=-1.09D-09 OVMax= 7.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.01D+00 3.34D-01 6.28D-01 9.05D-01 CP: 7.21D-01 E= -2029.28633379894 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28633379894 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.180D-02 0.875D-03 0.120D-01 0.155D+00 0.361D+00 Coeff-Com: 0.469D+00 Coeff: -0.302D-04 0.180D-02 0.875D-03 0.120D-01 0.155D+00 0.361D+00 Coeff: 0.469D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.13D-06 DE=-2.08D-10 OVMax= 2.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.05D-09 CP: 1.00D+00 1.01D+00 3.34D-01 6.31D-01 9.10D-01 CP: 7.31D-01 5.28D-01 E= -2029.28633379900 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28633379900 IErMin= 8 ErrMin= 4.75D-08 ErrMax= 4.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-04-0.416D-02-0.193D-02 0.871D-03 0.637D-01 0.171D+00 Coeff-Com: 0.298D+00 0.473D+00 Coeff: 0.315D-04-0.416D-02-0.193D-02 0.871D-03 0.637D-01 0.171D+00 Coeff: 0.298D+00 0.473D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=2.36D-07 DE=-6.73D-11 OVMax= 5.88D-07 SCF Done: E(RB3LYP) = -2029.28633380 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0225 KE= 1.984618895340D+03 PE=-1.593155057858D+04 EE= 6.309684811663D+03 Leave Link 502 at Sun Oct 29 11:27:07 2023, MaxMem= 1073741824 cpu: 1749.6 elap: 219.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30021 LenP2D= 87656. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:27:09 2023, MaxMem= 1073741824 cpu: 15.9 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:27:09 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:28:45 2023, MaxMem= 1073741824 cpu: 766.7 elap: 96.0 (Enter /opt/g16/l716.exe) Dipole =-1.00585985D+00 1.16900882D+00 2.05516881D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000071160 0.000027697 0.000070384 2 13 -0.000010996 -0.000009187 -0.000072152 3 6 -0.000085008 0.000006351 -0.000008906 4 6 0.000048924 0.000004221 0.000000482 5 1 -0.000011934 0.000003472 0.000007399 6 6 0.000007296 0.000004083 -0.000009522 7 1 -0.000003836 -0.000002209 0.000007217 8 6 -0.000021371 -0.000013220 0.000010745 9 1 -0.000000836 0.000001307 -0.000007206 10 6 0.000029948 0.000006071 0.000003466 11 6 -0.000033668 -0.000003074 -0.000006138 12 1 0.000005093 0.000000962 -0.000001292 13 6 0.000036214 0.000036242 0.000003343 14 1 -0.000003524 -0.000009012 -0.000006151 15 6 0.000022513 -0.000071187 0.000004623 16 1 -0.000004625 0.000019336 0.000007350 17 6 -0.000071200 0.000062406 -0.000100212 18 6 0.000033501 0.000036531 0.000008985 19 6 -0.000121621 0.000046741 -0.000051060 20 6 -0.000000609 0.000025215 0.000037483 21 6 -0.000002855 -0.000024598 -0.000030419 22 1 -0.000015598 0.000018339 -0.000001647 23 1 -0.000004866 -0.000011380 0.000006899 24 1 0.000012063 -0.000000898 0.000010223 25 6 -0.000035089 -0.000014696 -0.000000448 26 1 0.000022883 0.000009508 -0.000000514 27 1 0.000000044 -0.000011089 -0.000015788 28 1 -0.000001790 0.000001709 0.000000160 29 6 0.000002837 -0.000012791 -0.000025125 30 1 -0.000011147 0.000015154 0.000020205 31 1 -0.000007488 -0.000000309 0.000013713 32 1 0.000005322 -0.000001015 0.000016809 33 6 -0.000231258 -0.000057131 -0.000077216 34 6 0.000108953 -0.000007795 0.000008913 35 6 0.000003526 0.000074979 0.000016043 36 1 -0.000000802 -0.000010076 0.000005971 37 6 -0.000053580 -0.000032802 -0.000029383 38 1 0.000003791 0.000003195 0.000007895 39 6 0.000086534 -0.000025409 0.000019112 40 1 -0.000019288 0.000009225 0.000005129 41 6 0.000023331 0.000041494 0.000013243 42 6 0.000033572 -0.000041214 0.000016048 43 1 -0.000000773 0.000002508 -0.000003037 44 1 -0.000008334 -0.000008220 0.000008450 45 1 -0.000011505 0.000028128 -0.000000415 46 6 0.000007440 0.000007925 0.000016980 47 1 -0.000015970 0.000009952 -0.000008809 48 1 0.000011480 -0.000021354 0.000021153 49 1 -0.000020704 -0.000018132 -0.000012206 50 6 -0.000035561 -0.000047863 0.000046152 51 53 -0.000013360 0.000051552 -0.000019026 52 53 -0.000009995 -0.000033361 -0.000074195 53 53 -0.000027928 -0.000003304 -0.000005955 54 53 -0.000027799 -0.000034040 -0.000031552 55 7 0.000077115 -0.000046487 0.000043520 56 7 0.000192634 -0.000065246 -0.000005023 57 7 0.000226029 -0.000021642 0.000178983 58 7 -0.000025973 0.000065025 -0.000096186 59 6 0.000025255 -0.000032661 0.000020771 60 1 -0.000045608 0.000021519 -0.000014140 61 1 0.000006916 0.000026960 -0.000015958 62 1 0.000018383 -0.000005009 -0.000003811 63 6 -0.000091797 0.000037225 0.000059752 64 6 0.000007838 0.000038899 -0.000018321 65 6 -0.000048439 -0.000104853 0.000025741 66 6 -0.000023384 -0.000022074 0.000004638 67 1 0.000018393 0.000015018 -0.000006979 68 6 0.000012686 -0.000007162 0.000012303 69 1 -0.000023860 0.000015441 0.000005363 70 6 0.000007844 -0.000013864 0.000013127 71 1 -0.000003166 -0.000010174 0.000000312 72 6 0.000039111 -0.000004391 -0.000044385 73 6 -0.000003434 -0.000005139 0.000024283 74 1 0.000027711 -0.000030523 0.000013927 75 1 0.000002129 0.000003063 -0.000016020 76 1 -0.000004357 -0.000007656 -0.000008952 77 1 0.000016232 0.000012813 0.000003709 78 1 0.000080646 0.000083174 -0.000009669 79 1 0.000001906 0.000028809 0.000016812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231258 RMS 0.000042176 Leave Link 716 at Sun Oct 29 11:28:46 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369834 RMS 0.000047492 Search for a local minimum. Step number 76 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47492D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 DE= -4.42D-06 DEPred=-2.01D-06 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.3345D+00 2.2965D-01 Trust test= 2.20D+00 RLast= 7.65D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 -1 ITU= -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00031 0.00123 0.00170 0.00267 0.00294 Eigenvalues --- 0.00343 0.00398 0.00496 0.00706 0.00801 Eigenvalues --- 0.01056 0.01342 0.01484 0.01513 0.01555 Eigenvalues --- 0.01586 0.01591 0.01647 0.01697 0.01741 Eigenvalues --- 0.01782 0.01858 0.01888 0.01934 0.01944 Eigenvalues --- 0.01982 0.01992 0.02014 0.02030 0.02057 Eigenvalues --- 0.02086 0.02094 0.02105 0.02106 0.02119 Eigenvalues --- 0.02131 0.02142 0.02143 0.02153 0.02161 Eigenvalues --- 0.02163 0.02211 0.02273 0.02301 0.02405 Eigenvalues --- 0.02681 0.02742 0.03071 0.03347 0.04167 Eigenvalues --- 0.04383 0.04633 0.05236 0.05267 0.05287 Eigenvalues --- 0.05324 0.05714 0.05775 0.05802 0.05829 Eigenvalues --- 0.06207 0.06358 0.06978 0.07057 0.07144 Eigenvalues --- 0.07211 0.07226 0.07338 0.07388 0.07459 Eigenvalues --- 0.07473 0.07615 0.07729 0.08352 0.08567 Eigenvalues --- 0.08726 0.08904 0.09030 0.09517 0.10768 Eigenvalues --- 0.12133 0.12559 0.13999 0.14247 0.14977 Eigenvalues --- 0.15348 0.15598 0.15783 0.15823 0.15921 Eigenvalues --- 0.15958 0.15976 0.15981 0.15992 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16015 Eigenvalues --- 0.16021 0.16024 0.16028 0.16032 0.16038 Eigenvalues --- 0.16056 0.16066 0.16098 0.16110 0.16126 Eigenvalues --- 0.16152 0.16184 0.16282 0.16309 0.16399 Eigenvalues --- 0.16551 0.16952 0.17338 0.18606 0.19000 Eigenvalues --- 0.19773 0.20270 0.21783 0.22066 0.22092 Eigenvalues --- 0.22197 0.22238 0.23279 0.23456 0.23518 Eigenvalues --- 0.23877 0.24088 0.24285 0.24612 0.24778 Eigenvalues --- 0.25008 0.25112 0.25270 0.25497 0.25871 Eigenvalues --- 0.26270 0.26717 0.27986 0.28696 0.28940 Eigenvalues --- 0.29093 0.29985 0.31850 0.32007 0.32178 Eigenvalues --- 0.32762 0.32862 0.32975 0.33017 0.33155 Eigenvalues --- 0.33219 0.33429 0.33488 0.33551 0.33641 Eigenvalues --- 0.33695 0.33787 0.33832 0.33903 0.33949 Eigenvalues --- 0.33980 0.34007 0.34010 0.34035 0.34043 Eigenvalues --- 0.34071 0.34120 0.34185 0.34326 0.34593 Eigenvalues --- 0.34728 0.34800 0.34815 0.34819 0.34829 Eigenvalues --- 0.34843 0.34946 0.34977 0.34992 0.35024 Eigenvalues --- 0.35067 0.35118 0.35307 0.35489 0.35733 Eigenvalues --- 0.35862 0.36463 0.37655 0.38127 0.39355 Eigenvalues --- 0.39770 0.40282 0.40354 0.40740 0.41345 Eigenvalues --- 0.41394 0.41636 0.42137 0.42348 0.42560 Eigenvalues --- 0.42881 0.43837 0.44280 0.44958 0.45209 Eigenvalues --- 0.45318 0.45519 0.45924 0.46231 0.46405 Eigenvalues --- 0.46533 0.46915 0.48985 0.49844 0.50058 Eigenvalues --- 0.52543 0.61791 0.63172 0.78967 0.93513 Eigenvalues --- 4.09633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.38168570D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.42D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3222976843D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.70D-08 Info= 0 Equed=N FErr= 1.87D-10 BErr= 4.56D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.66D-08 Info= 0 Equed=N FErr= 7.06D-11 BErr= 3.67D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.09D-07 Info= 0 Equed=N FErr= 8.27D-11 BErr= 7.04D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.23047 -0.95389 -1.02989 0.65634 0.26563 RFO-DIIS coefs: -0.12120 -0.00590 -0.04156 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00567698 RMS(Int)= 0.00006144 Iteration 2 RMS(Cart)= 0.00006470 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 ITry= 1 IFail=0 DXMaxC= 6.21D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75794 0.00001 -0.00004 0.00001 -0.00002 4.75792 R2 4.73836 0.00000 -0.00050 -0.00001 -0.00051 4.73785 R3 3.67448 -0.00006 -0.00020 -0.00006 -0.00026 3.67422 R4 3.59212 0.00005 -0.00001 0.00017 0.00017 3.59229 R5 4.73514 -0.00001 -0.00012 0.00004 -0.00009 4.73505 R6 4.75955 0.00002 0.00020 0.00004 0.00025 4.75980 R7 3.63194 0.00011 0.00066 0.00007 0.00074 3.63268 R8 3.62077 0.00002 0.00005 -0.00003 0.00001 3.62078 R9 2.62011 0.00002 -0.00001 0.00002 0.00001 2.62012 R10 2.71443 -0.00015 -0.00007 -0.00002 -0.00009 2.71434 R11 2.70219 0.00005 -0.00032 0.00014 -0.00018 2.70201 R12 2.04633 -0.00001 0.00004 -0.00005 -0.00001 2.04632 R13 2.65611 0.00006 0.00004 -0.00001 0.00003 2.65615 R14 2.05026 -0.00000 0.00001 -0.00001 0.00000 2.05026 R15 2.58940 0.00007 -0.00001 0.00000 -0.00001 2.58940 R16 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R17 2.68082 -0.00001 0.00004 -0.00004 0.00000 2.68082 R18 2.67959 0.00003 0.00002 -0.00001 0.00001 2.67960 R19 2.73354 -0.00011 -0.00011 0.00004 -0.00007 2.73347 R20 2.05181 0.00000 -0.00000 0.00000 0.00000 2.05181 R21 2.59038 0.00005 -0.00001 -0.00002 -0.00003 2.59035 R22 2.05040 -0.00000 0.00001 -0.00001 0.00000 2.05040 R23 2.65714 0.00008 0.00003 0.00002 0.00005 2.65719 R24 2.04811 -0.00001 -0.00003 -0.00001 -0.00004 2.04807 R25 2.61868 -0.00006 -0.00003 -0.00001 -0.00005 2.61864 R26 2.71175 -0.00015 -0.00003 0.00000 -0.00003 2.71172 R27 2.69418 -0.00001 0.00022 -0.00000 0.00022 2.69440 R28 2.91066 -0.00004 -0.00034 -0.00001 -0.00035 2.91031 R29 2.58312 -0.00004 -0.00019 -0.00006 -0.00025 2.58287 R30 2.53427 0.00010 0.00008 0.00001 0.00009 2.53436 R31 2.92388 0.00002 -0.00009 -0.00003 -0.00012 2.92376 R32 2.92041 -0.00002 0.00004 -0.00000 0.00004 2.92045 R33 2.91376 0.00000 -0.00005 0.00003 -0.00002 2.91375 R34 2.05876 0.00000 0.00003 -0.00003 -0.00000 2.05876 R35 2.05576 0.00000 0.00007 -0.00001 0.00006 2.05582 R36 2.06651 -0.00001 0.00000 -0.00001 -0.00001 2.06651 R37 2.06809 0.00001 0.00000 0.00000 0.00001 2.06810 R38 2.06219 0.00000 0.00003 0.00001 0.00004 2.06223 R39 2.06261 0.00000 0.00001 -0.00002 -0.00001 2.06260 R40 2.05768 0.00002 -0.00004 0.00005 0.00001 2.05768 R41 2.06223 0.00001 0.00005 -0.00000 0.00004 2.06227 R42 2.06588 -0.00002 0.00000 -0.00002 -0.00002 2.06587 R43 2.66370 0.00012 0.00032 0.00009 0.00041 2.66411 R44 2.65869 -0.00003 -0.00037 0.00006 -0.00032 2.65838 R45 2.69388 -0.00002 -0.00003 -0.00001 -0.00004 2.69384 R46 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3.12429 0.00000 -0.00169 0.00066 -0.00103 3.12325 D106 -0.98428 -0.00001 -0.00216 0.00057 -0.00159 -0.98587 D107 -3.04952 -0.00000 -0.00224 0.00058 -0.00166 -3.05118 D108 1.09032 -0.00000 -0.00198 0.00058 -0.00140 1.08892 D109 1.27845 -0.00001 -0.00058 -0.00039 -0.00097 1.27748 D110 -0.86071 0.00000 -0.00050 -0.00032 -0.00081 -0.86152 D111 -2.92630 -0.00000 -0.00051 -0.00031 -0.00081 -2.92712 D112 -2.88484 -0.00001 -0.00068 -0.00033 -0.00100 -2.88584 D113 1.25918 0.00000 -0.00059 -0.00025 -0.00084 1.25834 D114 -0.80641 -0.00000 -0.00060 -0.00024 -0.00085 -0.80726 D115 -0.85051 -0.00001 -0.00030 -0.00028 -0.00058 -0.85109 D116 -2.98968 0.00001 -0.00021 -0.00021 -0.00042 -2.99009 D117 1.22792 0.00000 -0.00022 -0.00020 -0.00042 1.22750 D118 0.07668 0.00001 -0.00051 -0.00003 -0.00054 0.07614 D119 -3.00967 0.00001 -0.00073 -0.00011 -0.00084 -3.01051 D120 3.12026 -0.00000 -0.00150 -0.00011 -0.00161 3.11865 D121 0.03391 0.00000 -0.00172 -0.00019 -0.00191 0.03200 D122 -0.07187 -0.00001 0.00086 0.00004 0.00090 -0.07097 D123 3.06019 -0.00002 0.00248 0.00009 0.00257 3.06276 D124 -3.11320 0.00000 0.00195 0.00012 0.00207 -3.11113 D125 0.01885 -0.00000 0.00357 0.00018 0.00375 0.02260 D126 -1.52247 -0.00001 -0.00144 0.00033 -0.00112 -1.52359 D127 1.71791 0.00003 0.00540 0.00020 0.00560 1.72351 D128 1.52218 -0.00003 -0.00247 0.00024 -0.00223 1.51995 D129 -1.52063 0.00002 0.00437 0.00011 0.00449 -1.51614 D130 3.12414 0.00000 0.00003 0.00007 0.00010 3.12424 D131 -0.03138 -0.00000 -0.00014 0.00003 -0.00010 -0.03148 D132 -0.07175 0.00000 0.00023 0.00015 0.00039 -0.07137 D133 3.05592 -0.00000 0.00007 0.00012 0.00018 3.05610 D134 -0.76977 -0.00001 0.00313 -0.00106 0.00208 -0.76769 D135 -2.89001 -0.00001 0.00285 -0.00096 0.00189 -2.88811 D136 1.31082 -0.00002 0.00285 -0.00100 0.00185 1.31267 D137 2.42796 -0.00001 0.00291 -0.00114 0.00177 2.42973 D138 0.30772 -0.00000 0.00263 -0.00104 0.00158 0.30931 D139 -1.77464 -0.00002 0.00263 -0.00109 0.00154 -1.77310 D140 3.13869 0.00000 0.00036 0.00006 0.00042 3.13911 D141 -0.01698 -0.00001 0.00042 -0.00005 0.00037 -0.01661 D142 -0.01698 -0.00000 0.00020 0.00002 0.00022 -0.01676 D143 3.11054 -0.00001 0.00026 -0.00009 0.00017 3.11070 D144 -3.11838 0.00001 -0.00016 0.00007 -0.00008 -3.11847 D145 0.02196 0.00000 -0.00007 0.00007 0.00000 0.02196 D146 0.00913 0.00000 -0.00010 -0.00004 -0.00014 0.00899 D147 -3.13371 -0.00001 -0.00001 -0.00004 -0.00005 -3.13376 D148 0.02175 0.00001 -0.00055 -0.00006 -0.00061 0.02114 D149 -3.11060 0.00001 -0.00214 -0.00011 -0.00224 -3.11284 D150 -3.12107 0.00000 -0.00046 -0.00006 -0.00053 -3.12160 D151 0.02976 0.00001 -0.00205 -0.00011 -0.00216 0.02760 D152 2.37672 -0.00002 -0.03028 -0.00067 -0.03094 2.34577 D153 0.26593 -0.00002 -0.02978 -0.00066 -0.03044 0.23549 D154 -1.82302 -0.00001 -0.03025 -0.00070 -0.03095 -1.85397 D155 -0.77453 -0.00002 -0.02863 -0.00062 -0.02924 -0.80377 D156 -2.88531 -0.00002 -0.02813 -0.00061 -0.02874 -2.91405 D157 1.30892 -0.00002 -0.02860 -0.00065 -0.02925 1.27967 D158 0.13609 0.00003 0.00011 0.00018 0.00029 0.13637 D159 2.77277 0.00008 -0.00096 -0.00016 -0.00112 2.77165 D160 -2.96693 -0.00000 0.00042 0.00031 0.00073 -2.96619 D161 -0.33024 0.00005 -0.00065 -0.00002 -0.00067 -0.33092 D162 -0.13649 -0.00003 -0.00014 -0.00018 -0.00032 -0.13681 D163 -3.02808 -0.00007 0.00044 -0.00087 -0.00043 -3.02850 D164 2.96451 -0.00000 -0.00045 -0.00033 -0.00078 2.96373 D165 0.07293 -0.00004 0.00013 -0.00102 -0.00089 0.07203 D166 1.22449 0.00003 -0.00036 0.00059 0.00022 1.22471 D167 -0.81005 0.00005 -0.00044 0.00076 0.00032 -0.80973 D168 -2.93962 0.00003 -0.00038 0.00062 0.00024 -2.93938 D169 -1.87190 -0.00000 -0.00001 0.00075 0.00074 -1.87116 D170 2.37675 0.00001 -0.00009 0.00092 0.00083 2.37758 D171 0.24718 -0.00000 -0.00003 0.00079 0.00076 0.24794 D172 1.30065 0.00002 0.00020 -0.00004 0.00016 1.30081 D173 -1.76501 -0.00000 0.00051 -0.00054 -0.00003 -1.76504 D174 -2.24624 0.00008 -0.00075 0.00108 0.00033 -2.24591 D175 0.97129 0.00005 -0.00044 0.00058 0.00014 0.97143 D176 -0.05985 0.00002 0.00045 -0.00025 0.00019 -0.05966 D177 3.11938 -0.00001 0.00074 -0.00040 0.00034 3.11972 D178 3.00588 0.00005 0.00014 0.00025 0.00039 3.00627 D179 -0.09808 0.00003 0.00044 0.00010 0.00054 -0.09754 D180 -3.12187 -0.00000 -0.00081 0.00043 -0.00038 -3.12225 D181 0.07306 -0.00002 -0.00127 0.00028 -0.00099 0.07207 D182 0.09793 -0.00003 -0.00050 -0.00008 -0.00059 0.09734 D183 -2.99033 -0.00004 -0.00096 -0.00023 -0.00119 -2.99153 D184 2.81831 -0.00002 -0.00086 -0.00038 -0.00124 2.81707 D185 0.70961 -0.00002 -0.00085 -0.00036 -0.00121 0.70839 D186 -1.38114 0.00001 -0.00075 -0.00029 -0.00105 -1.38218 D187 -0.36151 0.00000 -0.00115 -0.00023 -0.00138 -0.36289 D188 -2.47022 0.00000 -0.00114 -0.00021 -0.00135 -2.47157 D189 1.72223 0.00003 -0.00105 -0.00014 -0.00119 1.72104 D190 -3.11579 0.00000 0.00002 -0.00001 0.00002 -3.11577 D191 0.03056 -0.00001 -0.00008 0.00001 -0.00007 0.03049 D192 0.06308 -0.00002 0.00031 -0.00015 0.00015 0.06323 D193 -3.07376 -0.00003 0.00020 -0.00014 0.00007 -3.07369 D194 -3.13623 0.00000 -0.00013 -0.00004 -0.00018 -3.13641 D195 0.03508 -0.00001 -0.00019 -0.00014 -0.00033 0.03475 D196 0.01017 -0.00001 -0.00024 -0.00003 -0.00026 0.00991 D197 -3.10170 -0.00002 -0.00030 -0.00012 -0.00042 -3.10212 D198 3.08439 0.00001 0.00019 0.00012 0.00032 3.08471 D199 -0.03492 0.00001 0.00012 0.00015 0.00028 -0.03464 D200 -0.02748 0.00000 0.00013 0.00003 0.00016 -0.02732 D201 3.13640 0.00000 0.00006 0.00006 0.00012 3.13652 D202 -0.03077 0.00001 0.00021 -0.00004 0.00017 -0.03060 D203 3.05993 0.00002 0.00066 0.00010 0.00075 3.06068 D204 3.13281 0.00001 0.00015 -0.00001 0.00013 3.13295 D205 -0.05967 0.00002 0.00059 0.00012 0.00071 -0.05896 D206 -1.73402 0.00001 -0.00006 0.00011 0.00004 -1.73397 D207 2.47668 0.00000 0.00005 0.00009 0.00015 2.47682 D208 0.39719 0.00000 -0.00007 0.00009 0.00002 0.39721 D209 1.46111 -0.00000 -0.00053 -0.00004 -0.00057 1.46055 D210 -0.61138 -0.00001 -0.00041 -0.00005 -0.00047 -0.61184 D211 -2.69086 -0.00001 -0.00054 -0.00006 -0.00059 -2.69145 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.062128 0.001800 NO RMS Displacement 0.005676 0.001200 NO Predicted change in Energy=-1.215871D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:28:46 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.74D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.278405 -0.194265 -0.930905 2 13 0 2.794798 0.103017 0.785350 3 6 0 -1.209291 2.551349 -0.173318 4 6 0 -2.386488 3.282981 -0.209813 5 1 0 -3.319256 2.760819 -0.036928 6 6 0 -2.415555 4.661925 -0.480557 7 1 0 -3.364282 5.188123 -0.492918 8 6 0 -1.238941 5.315247 -0.738107 9 1 0 -1.226321 6.379679 -0.951312 10 6 0 -0.005647 4.614188 -0.740153 11 6 0 1.181451 5.341515 -1.009356 12 1 0 1.097279 6.404673 -1.213106 13 6 0 2.402976 4.719550 -1.008072 14 1 0 3.314077 5.272683 -1.211085 15 6 0 2.468928 3.340289 -0.742590 16 1 0 3.430757 2.840799 -0.741016 17 6 0 1.339597 2.583590 -0.473804 18 6 0 0.041643 3.195433 -0.462237 19 6 0 -2.017961 0.733601 1.226598 20 6 0 -1.913438 1.380612 2.620252 21 6 0 -1.715407 0.298886 3.708570 22 1 0 -0.841599 -0.320157 3.508218 23 1 0 -2.588148 -0.340569 3.822283 24 1 0 -1.546349 0.810275 4.660279 25 6 0 -3.220188 2.137828 2.947980 26 1 0 -3.113748 2.593596 3.937242 27 1 0 -4.075391 1.460887 2.983865 28 1 0 -3.421835 2.935513 2.230788 29 6 0 -0.719138 2.351836 2.708505 30 1 0 -0.890961 3.278871 2.163765 31 1 0 0.197370 1.890760 2.336516 32 1 0 -0.560598 2.607713 3.759456 33 6 0 -3.512465 -1.237944 1.709660 34 6 0 -4.902751 -1.030073 1.816386 35 6 0 -5.650724 -1.927738 2.583443 36 1 0 -6.720084 -1.767482 2.685661 37 6 0 -5.047267 -3.023118 3.197254 38 1 0 -5.641860 -3.709936 3.791737 39 6 0 -3.683687 -3.243004 3.031851 40 1 0 -3.212316 -4.107689 3.490674 41 6 0 -2.894766 -2.366837 2.277989 42 6 0 -5.595192 0.084269 1.071802 43 1 0 -5.051373 1.029167 1.119849 44 1 0 -6.600012 0.247450 1.469159 45 1 0 -5.693603 -0.162914 0.009087 46 6 0 -1.428885 -2.664805 2.094609 47 1 0 -0.963210 -2.946150 3.043435 48 1 0 -0.875173 -1.818180 1.693107 49 1 0 -1.294678 -3.498046 1.397564 50 6 0 1.617453 0.294724 -1.215992 51 53 0 -3.883782 0.853716 -2.562997 52 53 0 -1.279349 -2.303299 -1.847275 53 53 0 2.092363 -0.719378 3.045592 54 53 0 5.213766 0.795807 0.671875 55 7 0 -1.348743 1.157368 0.112732 56 7 0 -2.761002 -0.334762 0.902399 57 7 0 1.577761 1.201129 -0.218802 58 7 0 2.285389 -0.797655 -0.827249 59 6 0 1.028012 0.552041 -2.563369 60 1 0 1.635334 1.300739 -3.080072 61 1 0 0.028909 0.978490 -2.453840 62 1 0 0.980490 -0.359606 -3.154993 63 6 0 2.646138 -1.908475 -1.634090 64 6 0 2.310423 -3.198515 -1.171316 65 6 0 1.660643 -3.399338 0.171111 66 6 0 2.634585 -4.298718 -1.965521 67 1 0 2.356264 -5.291548 -1.624407 68 6 0 3.308676 -4.139210 -3.174822 69 1 0 3.549476 -5.005084 -3.783776 70 6 0 3.701771 -2.869322 -3.579257 71 1 0 4.273798 -2.743355 -4.494321 72 6 0 3.398381 -1.735155 -2.814765 73 6 0 3.945604 -0.398139 -3.255495 74 1 0 3.320616 0.075696 -4.020547 75 1 0 4.937736 -0.533136 -3.694124 76 1 0 4.050771 0.299010 -2.421771 77 1 0 1.183035 -4.380493 0.227675 78 1 0 0.905631 -2.641739 0.374378 79 1 0 2.402479 -3.344857 0.976481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0545019 0.0337440 0.0329647 Leave Link 202 at Sun Oct 29 11:28:46 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.2366930895 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648042584 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9718888311 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:28:46 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 776 779 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:28:49 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:28:49 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.002134 -0.000173 -0.000054 Ang= -0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97838155764 Leave Link 401 at Sun Oct 29 11:28:58 2023, MaxMem= 1073741824 cpu: 69.3 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28597657199 DIIS: error= 4.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28597657199 IErMin= 1 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=8.34D-03 OVMax= 3.06D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -2029.28609995521 Delta-E= -0.000123383214 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28609995521 IErMin= 2 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 1.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.106D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=4.59D-04 DE=-1.23D-04 OVMax= 3.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28630469659 Delta-E= -0.000204741385 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28630469659 IErMin= 1 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=4.59D-04 DE=-2.05D-04 OVMax= 9.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28633701080 Delta-E= -0.000032314206 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28633701080 IErMin= 2 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-01 0.966D+00 Coeff: 0.335D-01 0.966D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=2.43D-04 DE=-3.23D-05 OVMax= 8.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 1.01D+00 E= -2029.28633359266 Delta-E= 0.000003418137 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28633701080 IErMin= 2 ErrMin= 2.62D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 9.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.674D+00 0.331D+00 Coeff: -0.533D-02 0.674D+00 0.331D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=1.97D-04 DE= 3.42D-06 OVMax= 5.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 1.01D+00 3.49D-01 E= -2029.28633808758 Delta-E= -0.000004494921 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28633808758 IErMin= 4 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 9.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.442D+00 0.222D+00 0.340D+00 Coeff: -0.393D-02 0.442D+00 0.222D+00 0.340D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=2.82D-05 DE=-4.49D-06 OVMax= 4.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.01D+00 3.46D-01 6.24D-01 E= -2029.28633812427 Delta-E= -0.000000036687 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28633812427 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.215D+00 0.108D+00 0.202D+00 0.477D+00 Coeff: -0.195D-02 0.215D+00 0.108D+00 0.202D+00 0.477D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.89D-08 MaxDP=5.56D-06 DE=-3.67D-08 OVMax= 1.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 1.01D+00 3.47D-01 6.49D-01 8.47D-01 E= -2029.28633812535 Delta-E= -0.000000001076 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28633812535 IErMin= 6 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03 0.366D-01 0.188D-01 0.525D-01 0.314D+00 0.579D+00 Coeff: -0.355D-03 0.366D-01 0.188D-01 0.525D-01 0.314D+00 0.579D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.59D-06 DE=-1.08D-09 OVMax= 6.62D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.01D+00 3.46D-01 6.48D-01 8.92D-01 CP: 7.55D-01 E= -2029.28633812552 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28633812552 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.711D-03 0.563D-03 0.118D-01 0.148D+00 0.371D+00 Coeff-Com: 0.469D+00 Coeff: -0.197D-04 0.711D-03 0.563D-03 0.118D-01 0.148D+00 0.371D+00 Coeff: 0.469D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=9.94D-07 DE=-1.77D-10 OVMax= 2.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.67D-09 CP: 1.00D+00 1.01D+00 3.47D-01 6.53D-01 8.94D-01 CP: 7.60D-01 5.30D-01 E= -2029.28633812556 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2029.28633812556 IErMin= 8 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-12 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-04-0.415D-02-0.198D-02 0.147D-02 0.605D-01 0.175D+00 Coeff-Com: 0.305D+00 0.464D+00 Coeff: 0.315D-04-0.415D-02-0.198D-02 0.147D-02 0.605D-01 0.175D+00 Coeff: 0.305D+00 0.464D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=2.15D-07 DE=-4.09D-11 OVMax= 6.10D-07 SCF Done: E(RB3LYP) = -2029.28633813 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0225 KE= 1.984619195376D+03 PE=-1.593157475132D+04 EE= 6.309697328986D+03 Leave Link 502 at Sun Oct 29 11:32:37 2023, MaxMem= 1073741824 cpu: 1746.0 elap: 218.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87654. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:32:39 2023, MaxMem= 1073741824 cpu: 16.8 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:32:39 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:34:15 2023, MaxMem= 1073741824 cpu: 767.8 elap: 96.1 (Enter /opt/g16/l716.exe) Dipole =-1.00341609D+00 1.16497948D+00 2.10030888D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000024711 0.000082252 0.000070359 2 13 -0.000031230 0.000030136 -0.000025469 3 6 -0.000032884 0.000025243 -0.000028175 4 6 0.000036712 0.000012787 0.000003816 5 1 -0.000010073 0.000000643 0.000011413 6 6 0.000016664 -0.000012785 -0.000007246 7 1 -0.000004051 -0.000001791 0.000005208 8 6 -0.000029333 -0.000012996 0.000005453 9 1 -0.000000406 0.000000646 -0.000003785 10 6 0.000027583 0.000027303 0.000006397 11 6 -0.000025775 -0.000005983 -0.000004306 12 1 0.000004496 0.000000554 -0.000000061 13 6 0.000022364 0.000023492 0.000002732 14 1 -0.000001469 -0.000006724 -0.000007049 15 6 0.000018097 -0.000048857 -0.000016626 16 1 -0.000011344 0.000006838 0.000001735 17 6 -0.000064383 0.000029357 -0.000064748 18 6 0.000024229 0.000011270 0.000018814 19 6 -0.000043092 0.000027219 -0.000007384 20 6 0.000014926 0.000046437 0.000027719 21 6 -0.000010477 -0.000037863 -0.000036226 22 1 -0.000010036 0.000024037 -0.000003785 23 1 -0.000008634 -0.000004146 0.000001488 24 1 0.000016629 0.000002876 0.000009734 25 6 -0.000044040 -0.000016603 -0.000007345 26 1 0.000016342 0.000009707 0.000000075 27 1 0.000003521 -0.000012106 -0.000011591 28 1 0.000002866 0.000003175 -0.000002239 29 6 0.000007905 -0.000018879 -0.000014870 30 1 -0.000008065 0.000011069 0.000010783 31 1 -0.000000220 0.000004661 0.000010178 32 1 0.000006401 -0.000002794 0.000012104 33 6 -0.000092110 0.000033631 -0.000001529 34 6 0.000045577 0.000011799 -0.000000862 35 6 0.000005377 0.000024157 -0.000014818 36 1 -0.000000984 -0.000005385 0.000006474 37 6 -0.000011146 -0.000003188 -0.000010225 38 1 0.000001422 0.000001062 0.000007013 39 6 0.000032252 0.000001121 0.000013630 40 1 -0.000011704 0.000006002 0.000005265 41 6 0.000021751 -0.000039334 -0.000012268 42 6 0.000019158 -0.000046031 0.000037023 43 1 0.000008830 0.000008557 -0.000021468 44 1 -0.000006393 -0.000006605 0.000008689 45 1 -0.000011007 0.000024243 -0.000006339 46 6 -0.000005849 0.000014886 0.000025197 47 1 -0.000007441 0.000000767 -0.000002787 48 1 0.000012270 -0.000020466 0.000017088 49 1 -0.000014267 -0.000016250 -0.000016329 50 6 -0.000116892 -0.000104122 0.000052055 51 53 -0.000026933 0.000028589 -0.000007144 52 53 -0.000025532 -0.000030430 -0.000065547 53 53 -0.000013018 0.000002207 -0.000000150 54 53 -0.000015763 -0.000030808 -0.000022003 55 7 -0.000018368 -0.000067514 0.000038766 56 7 0.000051298 -0.000112036 -0.000055707 57 7 0.000215380 -0.000002988 0.000079175 58 7 0.000004574 0.000080797 -0.000053462 59 6 0.000060119 -0.000008248 0.000010360 60 1 -0.000021053 0.000000113 0.000004525 61 1 0.000005197 0.000021590 -0.000013450 62 1 0.000019682 -0.000009678 -0.000002838 63 6 -0.000073952 0.000060316 0.000068595 64 6 -0.000012109 -0.000013914 -0.000018544 65 6 -0.000040691 -0.000052373 0.000005980 66 6 -0.000000128 -0.000001339 -0.000012781 67 1 0.000011318 0.000010344 -0.000008227 68 6 0.000001726 0.000010552 0.000024951 69 1 -0.000015870 0.000012552 0.000004321 70 6 -0.000001502 -0.000033462 0.000014212 71 1 -0.000002337 -0.000005554 0.000000212 72 6 0.000056554 0.000006364 -0.000046488 73 6 -0.000024261 -0.000005254 0.000021221 74 1 0.000008915 -0.000017657 -0.000001216 75 1 0.000000705 -0.000002152 -0.000017785 76 1 -0.000008400 -0.000004893 -0.000004802 77 1 0.000019984 -0.000000646 0.000001285 78 1 0.000067277 0.000064346 -0.000004732 79 1 0.000000410 0.000018161 0.000018365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215380 RMS 0.000032080 Leave Link 716 at Sun Oct 29 11:34:16 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250333 RMS 0.000036221 Search for a local minimum. Step number 77 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36221D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -4.33D-06 DEPred=-1.22D-06 R= 3.56D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 1.3345D+00 2.2698D-01 Trust test= 3.56D+00 RLast= 7.57D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 ITU= -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00029 0.00123 0.00153 0.00267 0.00292 Eigenvalues --- 0.00344 0.00391 0.00491 0.00683 0.00741 Eigenvalues --- 0.01035 0.01342 0.01486 0.01512 0.01554 Eigenvalues --- 0.01586 0.01590 0.01648 0.01725 0.01752 Eigenvalues --- 0.01806 0.01857 0.01893 0.01940 0.01946 Eigenvalues --- 0.01984 0.01993 0.02016 0.02032 0.02061 Eigenvalues --- 0.02087 0.02100 0.02105 0.02106 0.02114 Eigenvalues --- 0.02131 0.02143 0.02147 0.02154 0.02162 Eigenvalues --- 0.02162 0.02214 0.02261 0.02302 0.02462 Eigenvalues --- 0.02713 0.02731 0.03071 0.03389 0.04116 Eigenvalues --- 0.04309 0.04648 0.05230 0.05238 0.05280 Eigenvalues --- 0.05304 0.05659 0.05763 0.05795 0.05828 Eigenvalues --- 0.06185 0.06366 0.06971 0.06993 0.07136 Eigenvalues --- 0.07177 0.07230 0.07338 0.07355 0.07428 Eigenvalues --- 0.07462 0.07528 0.07764 0.08362 0.08596 Eigenvalues --- 0.08835 0.09007 0.09085 0.09314 0.10825 Eigenvalues --- 0.11993 0.12511 0.14007 0.14171 0.14995 Eigenvalues --- 0.15350 0.15654 0.15788 0.15826 0.15934 Eigenvalues --- 0.15960 0.15971 0.15978 0.15994 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16011 Eigenvalues --- 0.16021 0.16022 0.16025 0.16033 0.16036 Eigenvalues --- 0.16051 0.16064 0.16093 0.16113 0.16130 Eigenvalues --- 0.16136 0.16156 0.16235 0.16338 0.16372 Eigenvalues --- 0.16645 0.17088 0.17124 0.18666 0.18987 Eigenvalues --- 0.19065 0.20195 0.21890 0.22066 0.22101 Eigenvalues --- 0.22196 0.22313 0.23276 0.23455 0.23518 Eigenvalues --- 0.23899 0.24061 0.24283 0.24532 0.24784 Eigenvalues --- 0.24990 0.25107 0.25263 0.25451 0.25694 Eigenvalues --- 0.26129 0.26481 0.28059 0.28734 0.29042 Eigenvalues --- 0.29228 0.30004 0.31843 0.31949 0.32150 Eigenvalues --- 0.32743 0.32860 0.32979 0.33031 0.33165 Eigenvalues --- 0.33215 0.33409 0.33509 0.33540 0.33646 Eigenvalues --- 0.33690 0.33765 0.33832 0.33893 0.33947 Eigenvalues --- 0.33979 0.34007 0.34012 0.34040 0.34050 Eigenvalues --- 0.34069 0.34104 0.34180 0.34295 0.34599 Eigenvalues --- 0.34760 0.34813 0.34816 0.34820 0.34836 Eigenvalues --- 0.34857 0.34949 0.34978 0.34997 0.35016 Eigenvalues --- 0.35069 0.35133 0.35289 0.35368 0.35563 Eigenvalues --- 0.35880 0.36472 0.37693 0.38108 0.39172 Eigenvalues --- 0.39778 0.40271 0.40364 0.40728 0.41306 Eigenvalues --- 0.41494 0.41633 0.42068 0.42297 0.42540 Eigenvalues --- 0.42880 0.44055 0.44326 0.44981 0.45220 Eigenvalues --- 0.45318 0.45561 0.45926 0.45998 0.46256 Eigenvalues --- 0.46523 0.46664 0.49166 0.49839 0.50092 Eigenvalues --- 0.52434 0.62232 0.64399 0.79183 0.91787 Eigenvalues --- 3.78553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.59413460D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.33D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2519740162D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.39D-08 Info= 0 Equed=N FErr= 2.56D-10 BErr= 5.82D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.92D-08 Info= 0 Equed=N FErr= 1.85D-10 BErr= 4.32D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.68D-08 Info= 0 Equed=N FErr= 1.58D-10 BErr= 4.02D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.45D-07 Info= 0 Equed=N FErr= 7.05D-11 BErr= 5.05D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88998 -0.54740 -0.96973 0.05082 0.78544 RFO-DIIS coefs: 0.08257 -0.29168 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00399955 RMS(Int)= 0.00002640 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ITry= 1 IFail=0 DXMaxC= 4.03D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75792 -0.00000 -0.00000 -0.00004 -0.00004 4.75788 R2 4.73785 0.00001 -0.00039 0.00001 -0.00039 4.73747 R3 3.67422 -0.00006 -0.00057 -0.00002 -0.00059 3.67363 R4 3.59229 0.00005 0.00049 0.00003 0.00052 3.59281 R5 4.73505 -0.00001 -0.00008 0.00009 0.00000 4.73505 R6 4.75980 0.00001 0.00020 -0.00000 0.00020 4.76000 R7 3.63268 0.00004 0.00094 -0.00029 0.00066 3.63333 R8 3.62078 0.00002 -0.00004 -0.00000 -0.00004 3.62074 R9 2.62012 0.00002 0.00004 0.00000 0.00004 2.62017 R10 2.71434 -0.00010 -0.00015 0.00001 -0.00014 2.71421 R11 2.70201 0.00006 -0.00006 0.00001 -0.00005 2.70197 R12 2.04632 -0.00001 -0.00003 0.00003 -0.00000 2.04632 R13 2.65615 0.00003 0.00002 -0.00001 0.00001 2.65615 R14 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05026 R15 2.58940 0.00006 0.00001 0.00002 0.00003 2.58943 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R17 2.68082 -0.00001 -0.00004 0.00001 -0.00003 2.68079 R18 2.67960 0.00002 0.00004 0.00000 0.00004 2.67964 R19 2.73347 -0.00007 -0.00009 0.00003 -0.00006 2.73341 R20 2.05181 0.00000 -0.00000 0.00000 0.00000 2.05182 R21 2.59035 0.00004 -0.00005 0.00001 -0.00004 2.59031 R22 2.05040 -0.00000 -0.00000 0.00000 0.00000 2.05040 R23 2.65719 0.00005 0.00009 -0.00001 0.00008 2.65727 R24 2.04807 0.00001 -0.00001 0.00001 0.00000 2.04807 R25 2.61864 -0.00004 -0.00009 0.00002 -0.00008 2.61856 R26 2.71172 -0.00010 -0.00004 0.00003 -0.00001 2.71171 R27 2.69440 -0.00004 0.00022 -0.00006 0.00016 2.69456 R28 2.91031 0.00001 -0.00026 0.00003 -0.00023 2.91008 R29 2.58287 -0.00000 -0.00022 0.00003 -0.00019 2.58268 R30 2.53436 0.00007 0.00015 -0.00003 0.00012 2.53448 R31 2.92376 0.00003 -0.00008 -0.00001 -0.00008 2.92367 R32 2.92045 -0.00003 -0.00001 -0.00003 -0.00004 2.92042 R33 2.91375 -0.00001 -0.00001 -0.00003 -0.00005 2.91370 R34 2.05876 -0.00000 -0.00001 -0.00001 -0.00002 2.05874 R35 2.05582 -0.00000 0.00001 0.00001 0.00002 2.05584 R36 2.06651 -0.00001 -0.00000 0.00000 -0.00000 2.06651 R37 2.06810 0.00001 0.00001 0.00000 0.00001 2.06811 R38 2.06223 0.00001 0.00005 0.00000 0.00005 2.06228 R39 2.06260 0.00000 -0.00002 0.00004 0.00001 2.06261 R40 2.05768 0.00001 0.00001 0.00000 0.00001 2.05770 R41 2.06227 0.00000 0.00004 0.00001 0.00005 2.06233 R42 2.06587 -0.00001 -0.00003 0.00001 -0.00002 2.06585 R43 2.66411 0.00006 0.00040 -0.00004 0.00036 2.66447 R44 2.65838 0.00003 -0.00027 0.00011 -0.00016 2.65821 R45 2.69384 -0.00001 -0.00010 -0.00001 -0.00011 2.69373 R46 2.64132 -0.00001 -0.00025 0.00004 -0.00022 2.64111 R47 2.85069 -0.00000 -0.00003 -0.00001 -0.00004 2.85066 R48 2.05247 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R49 2.63261 -0.00000 0.00022 -0.00003 0.00019 2.63280 R50 2.05161 -0.00000 -0.00000 0.00000 -0.00000 2.05161 R51 2.62873 -0.00001 -0.00027 0.00004 -0.00023 2.62850 R52 2.05311 -0.00000 0.00002 0.00000 0.00002 2.05313 R53 2.64452 0.00000 0.00023 -0.00003 0.00020 2.64472 R54 2.84792 0.00001 -0.00000 0.00000 -0.00000 2.84792 R55 2.06221 0.00001 0.00004 0.00003 0.00007 2.06228 R56 2.06507 -0.00001 -0.00003 0.00000 -0.00002 2.06504 R57 2.07022 -0.00001 0.00003 -0.00002 0.00001 2.07023 R58 2.06688 0.00000 0.00012 -0.00000 0.00012 2.06700 R59 2.05674 -0.00002 -0.00011 0.00002 -0.00009 2.05665 R60 2.06851 0.00000 -0.00007 0.00001 -0.00006 2.06846 R61 2.54765 0.00004 0.00002 0.00004 0.00006 2.54771 R62 2.52867 -0.00008 0.00003 -0.00003 0.00000 2.52868 R63 2.82138 0.00001 -0.00003 0.00001 -0.00002 2.82136 R64 2.68251 0.00001 0.00019 0.00001 0.00019 2.68271 R65 2.06696 0.00001 0.00006 0.00002 0.00008 2.06704 R66 2.06323 0.00001 0.00003 0.00002 0.00005 2.06328 R67 2.05570 0.00000 -0.00000 0.00002 0.00002 2.05572 R68 2.66650 -0.00002 -0.00002 -0.00001 -0.00003 2.66648 R69 2.66572 -0.00005 -0.00009 -0.00002 -0.00011 2.66561 R70 2.84380 0.00001 0.00001 -0.00005 -0.00004 2.84376 R71 2.63635 -0.00001 0.00007 -0.00002 0.00005 2.63640 R72 2.06489 0.00001 -0.00005 0.00003 -0.00002 2.06486 R73 2.05739 0.00009 0.00009 0.00001 0.00010 2.05749 R74 2.07174 -0.00002 -0.00003 0.00000 -0.00003 2.07171 R75 2.05236 -0.00001 -0.00002 0.00001 -0.00001 2.05235 R76 2.63361 0.00002 -0.00005 0.00002 -0.00002 2.63359 R77 2.05150 0.00000 0.00000 0.00001 0.00001 2.05151 R78 2.62577 -0.00002 0.00002 -0.00002 -0.00000 2.62577 R79 2.05314 0.00000 -0.00000 0.00000 -0.00000 2.05314 R80 2.64752 0.00004 -0.00003 0.00005 0.00002 2.64754 R81 2.85424 -0.00002 -0.00009 -0.00002 -0.00011 2.85413 R82 2.07047 -0.00001 0.00002 0.00000 0.00002 2.07049 R83 2.06573 -0.00000 -0.00002 0.00001 -0.00001 2.06572 R84 2.06333 -0.00000 -0.00001 0.00001 0.00000 2.06333 A1 1.94689 0.00008 0.00119 -0.00005 0.00114 1.94803 A2 1.94278 -0.00003 -0.00085 0.00007 -0.00078 1.94200 A3 2.08754 0.00004 -0.00003 0.00043 0.00040 2.08793 A4 2.20240 -0.00007 -0.00004 -0.00011 -0.00015 2.20224 A5 1.97304 -0.00008 -0.00083 -0.00025 -0.00108 1.97196 A6 1.21867 0.00003 -0.00001 -0.00000 -0.00001 1.21866 A7 1.98247 -0.00004 -0.00078 -0.00003 -0.00081 1.98166 A8 2.07282 -0.00001 0.00107 -0.00030 0.00077 2.07359 A9 2.12984 -0.00001 0.00008 0.00008 0.00016 2.13000 A10 2.01237 0.00008 0.00011 0.00029 0.00040 2.01277 A11 1.92485 0.00003 -0.00003 -0.00003 -0.00007 1.92479 A12 1.22448 -0.00003 -0.00015 0.00005 -0.00010 1.22438 A13 2.09153 -0.00001 0.00001 0.00003 0.00005 2.09157 A14 2.02295 0.00016 -0.00006 -0.00002 -0.00008 2.02287 A15 2.16801 -0.00015 0.00003 -0.00001 0.00003 2.16804 A16 2.06315 0.00002 -0.00001 0.00000 -0.00000 2.06315 A17 2.14160 -0.00005 -0.00007 -0.00001 -0.00008 2.14152 A18 2.07831 0.00003 0.00008 0.00000 0.00008 2.07839 A19 2.08988 -0.00001 -0.00001 0.00001 -0.00000 2.08988 A20 2.07854 0.00002 0.00002 -0.00001 0.00001 2.07855 A21 2.11471 -0.00001 -0.00001 -0.00000 -0.00001 2.11470 A22 2.11107 0.00000 0.00002 -0.00001 0.00000 2.11107 A23 2.10732 -0.00001 -0.00001 0.00001 0.00001 2.10733 A24 2.06478 0.00000 -0.00001 0.00000 -0.00001 2.06477 A25 2.06530 0.00011 0.00010 0.00000 0.00010 2.06540 A26 2.10930 -0.00005 -0.00003 -0.00000 -0.00003 2.10927 A27 2.10854 -0.00006 -0.00007 -0.00000 -0.00007 2.10848 A28 2.06346 0.00000 0.00000 -0.00001 -0.00000 2.06345 A29 2.10961 -0.00001 -0.00003 0.00001 -0.00002 2.10959 A30 2.11011 0.00001 0.00003 -0.00000 0.00003 2.11014 A31 2.11391 -0.00000 0.00005 -0.00001 0.00004 2.11395 A32 2.07950 0.00002 0.00005 -0.00000 0.00005 2.07955 A33 2.08977 -0.00002 -0.00010 0.00001 -0.00010 2.08968 A34 2.08744 0.00002 -0.00016 0.00002 -0.00014 2.08730 A35 2.13416 -0.00006 -0.00004 -0.00000 -0.00004 2.13412 A36 2.06158 0.00004 0.00020 -0.00002 0.00018 2.06176 A37 2.10120 0.00003 -0.00005 0.00001 -0.00004 2.10117 A38 2.01310 0.00022 0.00018 0.00001 0.00018 2.01328 A39 2.16888 -0.00025 -0.00013 -0.00001 -0.00014 2.16873 A40 2.03755 0.00010 0.00008 -0.00003 0.00005 2.03759 A41 2.21201 -0.00018 -0.00019 0.00004 -0.00015 2.21186 A42 2.03334 0.00008 0.00013 -0.00002 0.00011 2.03345 A43 2.18216 -0.00007 0.00008 0.00002 0.00009 2.18225 A44 2.20313 0.00006 -0.00004 -0.00002 -0.00007 2.20307 A45 1.89785 0.00002 -0.00002 -0.00000 -0.00002 1.89783 A46 1.92997 0.00002 0.00005 -0.00008 -0.00003 1.92994 A47 1.91809 0.00000 -0.00046 0.00005 -0.00042 1.91768 A48 1.94872 -0.00001 0.00008 0.00011 0.00018 1.94891 A49 1.87719 -0.00000 0.00013 0.00001 0.00014 1.87733 A50 1.87653 -0.00001 -0.00006 -0.00010 -0.00016 1.87637 A51 1.91153 0.00001 0.00028 0.00001 0.00029 1.91181 A52 1.95042 -0.00002 -0.00026 -0.00007 -0.00033 1.95009 A53 1.96254 0.00001 0.00003 0.00003 0.00006 1.96261 A54 1.88075 -0.00001 0.00007 -0.00003 0.00004 1.88079 A55 1.90569 0.00001 0.00007 0.00005 0.00012 1.90581 A56 1.87735 0.00001 0.00007 0.00004 0.00011 1.87747 A57 1.88381 -0.00000 0.00003 -0.00003 0.00000 1.88381 A58 1.88968 0.00002 0.00026 0.00000 0.00026 1.88994 A59 1.94515 -0.00001 -0.00014 -0.00003 -0.00017 1.94498 A60 1.95514 0.00000 -0.00006 0.00003 -0.00003 1.95511 A61 1.88056 -0.00001 -0.00003 0.00001 -0.00002 1.88053 A62 1.88344 -0.00001 0.00002 -0.00004 -0.00001 1.88342 A63 1.90728 0.00001 -0.00004 0.00002 -0.00002 1.90726 A64 1.96645 0.00001 0.00008 0.00002 0.00010 1.96654 A65 1.94428 -0.00000 -0.00018 0.00002 -0.00015 1.94413 A66 1.89103 -0.00001 0.00005 -0.00004 0.00001 1.89104 A67 1.89832 -0.00001 -0.00008 0.00002 -0.00006 1.89825 A68 1.88026 0.00000 0.00005 0.00000 0.00006 1.88032 A69 1.88051 0.00001 0.00009 -0.00002 0.00007 1.88057 A70 2.11854 -0.00003 -0.00016 -0.00002 -0.00017 2.11837 A71 2.05930 -0.00003 -0.00060 0.00004 -0.00056 2.05875 A72 2.10105 0.00006 0.00068 -0.00004 0.00064 2.10169 A73 2.06529 0.00001 0.00012 -0.00000 0.00012 2.06540 A74 2.12260 0.00002 -0.00015 -0.00001 -0.00016 2.12244 A75 2.09399 -0.00003 0.00005 0.00000 0.00005 2.09404 A76 2.07575 0.00000 0.00012 -0.00003 0.00008 2.07583 A77 2.11176 0.00000 -0.00002 0.00002 -0.00001 2.11176 A78 2.09559 -0.00000 -0.00009 0.00002 -0.00008 2.09551 A79 2.09606 -0.00000 -0.00006 0.00001 -0.00005 2.09601 A80 2.09037 0.00000 -0.00005 -0.00000 -0.00005 2.09032 A81 2.09667 0.00000 0.00011 -0.00001 0.00010 2.09676 A82 2.09541 0.00001 0.00016 -0.00002 0.00014 2.09555 A83 2.11495 0.00002 0.00008 -0.00001 0.00007 2.11503 A84 2.07282 -0.00002 -0.00024 0.00003 -0.00021 2.07261 A85 2.06295 0.00000 0.00006 0.00001 0.00006 2.06301 A86 2.13720 0.00000 0.00037 -0.00005 0.00032 2.13752 A87 2.08301 -0.00000 -0.00042 0.00004 -0.00038 2.08263 A88 1.97049 -0.00001 -0.00017 -0.00002 -0.00020 1.97030 A89 1.93146 -0.00000 -0.00000 -0.00003 -0.00003 1.93143 A90 1.93197 0.00003 0.00022 0.00005 0.00028 1.93224 A91 1.88905 -0.00000 0.00009 -0.00008 0.00001 1.88907 A92 1.85755 -0.00001 -0.00015 0.00006 -0.00009 1.85746 A93 1.87950 -0.00000 0.00002 0.00001 0.00003 1.87953 A94 1.93845 0.00001 0.00027 -0.00004 0.00023 1.93868 A95 1.96702 -0.00001 -0.00034 -0.00003 -0.00037 1.96666 A96 1.92543 0.00002 0.00026 0.00003 0.00029 1.92572 A97 1.87917 0.00000 -0.00023 0.00004 -0.00019 1.87897 A98 1.88012 -0.00002 -0.00026 -0.00006 -0.00033 1.87979 A99 1.87009 -0.00001 0.00030 0.00006 0.00035 1.87044 A100 1.92695 -0.00001 0.00003 -0.00002 0.00001 1.92696 A101 2.14126 -0.00004 -0.00002 -0.00004 -0.00006 2.14120 A102 2.21423 0.00005 -0.00001 0.00006 0.00005 2.21427 A103 2.23570 0.00004 0.00035 -0.00008 0.00026 2.23596 A104 1.55858 0.00001 0.00034 -0.00002 0.00032 1.55891 A105 2.10954 -0.00001 0.00052 -0.00020 0.00031 2.10985 A106 1.60440 -0.00006 -0.00018 -0.00002 -0.00020 1.60421 A107 2.38444 -0.00001 -0.00060 -0.00004 -0.00065 2.38379 A108 2.29147 0.00006 0.00049 0.00013 0.00062 2.29209 A109 2.42348 0.00002 -0.00115 0.00004 -0.00111 2.42237 A110 1.55447 -0.00000 -0.00017 0.00003 -0.00014 1.55433 A111 2.12294 -0.00000 -0.00022 0.00003 -0.00019 2.12275 A112 1.56427 0.00004 0.00021 -0.00006 0.00014 1.56441 A113 2.46331 -0.00002 0.00028 0.00014 0.00042 2.46373 A114 2.21499 -0.00000 -0.00014 0.00002 -0.00012 2.21486 A115 1.90189 -0.00000 -0.00022 -0.00004 -0.00026 1.90163 A116 1.91565 -0.00001 -0.00005 0.00002 -0.00003 1.91562 A117 1.94295 -0.00000 0.00000 0.00004 0.00004 1.94299 A118 1.86307 0.00000 0.00010 -0.00003 0.00007 1.86314 A119 1.91875 0.00001 0.00003 -0.00001 0.00001 1.91877 A120 1.91975 0.00001 0.00015 0.00003 0.00017 1.91992 A121 2.05844 -0.00019 -0.00006 0.00002 -0.00004 2.05840 A122 2.11192 0.00018 0.00010 -0.00000 0.00010 2.11202 A123 2.11029 0.00001 -0.00002 -0.00001 -0.00003 2.11025 A124 2.11448 -0.00007 0.00011 -0.00004 0.00006 2.11454 A125 2.07032 0.00002 0.00006 0.00001 0.00007 2.07038 A126 2.09777 0.00005 -0.00016 0.00004 -0.00012 2.09765 A127 1.93343 0.00002 0.00014 -0.00005 0.00008 1.93351 A128 1.95317 -0.00002 -0.00016 0.00000 -0.00015 1.95301 A129 1.93533 -0.00002 -0.00003 0.00000 -0.00003 1.93529 A130 1.88814 -0.00001 -0.00002 -0.00000 -0.00002 1.88812 A131 1.87796 0.00001 0.00021 -0.00002 0.00019 1.87815 A132 1.87289 0.00000 -0.00013 0.00008 -0.00005 1.87284 A133 2.07439 -0.00001 -0.00014 0.00004 -0.00010 2.07429 A134 2.11310 -0.00002 -0.00002 0.00000 -0.00002 2.11308 A135 2.09569 0.00002 0.00016 -0.00004 0.00012 2.09581 A136 2.09756 0.00002 0.00018 -0.00003 0.00015 2.09771 A137 2.08748 -0.00001 -0.00003 0.00000 -0.00003 2.08745 A138 2.09776 -0.00001 -0.00014 0.00003 -0.00011 2.09765 A139 2.09446 -0.00001 -0.00006 0.00001 -0.00005 2.09441 A140 2.11737 0.00001 0.00004 -0.00002 0.00002 2.11739 A141 2.07115 -0.00000 0.00002 0.00001 0.00003 2.07118 A142 2.06318 -0.00002 0.00004 0.00001 0.00006 2.06324 A143 2.14861 0.00004 0.00000 -0.00004 -0.00003 2.14858 A144 2.07022 -0.00003 -0.00001 0.00002 0.00000 2.07023 A145 1.96050 -0.00002 -0.00050 0.00004 -0.00046 1.96004 A146 1.91409 0.00000 0.00022 -0.00006 0.00016 1.91426 A147 1.95766 0.00000 0.00004 -0.00002 0.00002 1.95768 A148 1.86601 0.00002 0.00008 0.00003 0.00011 1.86612 A149 1.88809 0.00001 0.00018 -0.00001 0.00017 1.88825 A150 1.87321 -0.00001 0.00001 0.00002 0.00002 1.87323 D1 -0.31296 0.00004 -0.00031 0.00058 0.00027 -0.31270 D2 1.95547 0.00006 0.00099 0.00022 0.00121 1.95668 D3 2.14282 0.00004 0.00058 0.00042 0.00099 2.14381 D4 -1.87194 0.00007 0.00188 0.00006 0.00193 -1.87000 D5 -2.31900 -0.00003 -0.00046 0.00012 -0.00034 -2.31934 D6 -0.05057 0.00000 0.00084 -0.00024 0.00060 -0.04997 D7 -1.75808 0.00003 0.00013 0.00027 0.00040 -1.75768 D8 1.46277 0.00002 0.00412 -0.00072 0.00340 1.46617 D9 2.17774 -0.00006 -0.00077 0.00016 -0.00061 2.17713 D10 -0.88460 -0.00006 0.00322 -0.00083 0.00239 -0.88221 D11 0.05156 -0.00000 -0.00086 0.00024 -0.00062 0.05094 D12 -3.01078 -0.00001 0.00313 -0.00075 0.00238 -3.00840 D13 1.69310 -0.00001 0.00218 -0.00033 0.00185 1.69495 D14 -2.12687 0.00001 -0.00019 -0.00015 -0.00034 -2.12721 D15 -0.74777 -0.00003 0.00194 -0.00026 0.00168 -0.74609 D16 1.71545 -0.00001 -0.00043 -0.00009 -0.00052 1.71493 D17 -2.55796 -0.00003 0.00207 -0.00017 0.00189 -2.55607 D18 -0.09475 -0.00001 -0.00031 0.00000 -0.00030 -0.09505 D19 2.05353 -0.00001 0.00149 -0.00034 0.00115 2.05469 D20 -1.40867 0.00004 0.00280 -0.00002 0.00278 -1.40589 D21 -1.83398 -0.00006 0.00022 -0.00034 -0.00012 -1.83410 D22 0.98700 -0.00001 0.00153 -0.00002 0.00151 0.98851 D23 0.09545 0.00002 0.00031 -0.00000 0.00031 0.09576 D24 2.91643 0.00006 0.00162 0.00032 0.00194 2.91836 D25 3.08857 -0.00001 -0.00026 0.00003 -0.00023 3.08834 D26 -0.03594 -0.00001 -0.00007 0.00003 -0.00004 -0.03597 D27 -0.01464 -0.00001 0.00008 -0.00010 -0.00002 -0.01466 D28 -3.13915 -0.00001 0.00027 -0.00010 0.00017 -3.13898 D29 0.03287 0.00002 -0.00026 0.00004 -0.00022 0.03265 D30 -3.13579 0.00003 0.00023 -0.00019 0.00004 -3.13575 D31 3.13271 0.00003 -0.00063 0.00019 -0.00045 3.13226 D32 -0.03595 0.00004 -0.00014 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0.00146 0.00006 0.00152 3.06428 D124 -3.11113 0.00000 0.00138 0.00019 0.00158 -3.10955 D125 0.02260 -0.00001 0.00240 0.00026 0.00265 0.02526 D126 -1.52359 -0.00001 -0.00085 0.00071 -0.00014 -1.52373 D127 1.72351 -0.00001 0.00451 -0.00059 0.00392 1.72743 D128 1.51995 -0.00002 -0.00174 0.00052 -0.00122 1.51873 D129 -1.51614 -0.00003 0.00363 -0.00079 0.00284 -1.51330 D130 3.12424 0.00000 0.00017 0.00005 0.00021 3.12445 D131 -0.03148 0.00000 0.00001 -0.00007 -0.00006 -0.03154 D132 -0.07137 0.00000 0.00047 -0.00004 0.00044 -0.07093 D133 3.05610 0.00000 0.00031 -0.00015 0.00016 3.05626 D134 -0.76769 -0.00002 -0.00061 -0.00163 -0.00224 -0.76993 D135 -2.88811 -0.00001 -0.00060 -0.00150 -0.00210 -2.89021 D136 1.31267 -0.00002 -0.00077 -0.00153 -0.00229 1.31037 D137 2.42973 -0.00002 -0.00093 -0.00155 -0.00248 2.42725 D138 0.30931 -0.00001 -0.00092 -0.00142 -0.00234 0.30697 D139 -1.77310 -0.00002 -0.00109 -0.00144 -0.00253 -1.77563 D140 3.13911 0.00000 0.00029 0.00010 0.00039 3.13950 D141 -0.01661 -0.00001 0.00017 0.00001 0.00017 -0.01643 D142 -0.01676 0.00000 0.00013 -0.00001 0.00011 -0.01665 D143 3.11070 -0.00001 0.00001 -0.00011 -0.00010 3.11060 D144 -3.11847 0.00001 0.00003 0.00008 0.00011 -3.11835 D145 0.02196 0.00000 -0.00003 0.00006 0.00003 0.02199 D146 0.00899 0.00000 -0.00009 -0.00001 -0.00010 0.00889 D147 -3.13376 -0.00001 -0.00016 -0.00004 -0.00019 -3.13395 D148 0.02114 0.00001 -0.00026 -0.00006 -0.00032 0.02082 D149 -3.11284 0.00001 -0.00125 -0.00012 -0.00136 -3.11421 D150 -3.12160 -0.00000 -0.00033 -0.00008 -0.00041 -3.12200 D151 0.02760 0.00001 -0.00131 -0.00014 -0.00145 0.02615 D152 2.34577 -0.00001 -0.02005 -0.00038 -0.02043 2.32534 D153 0.23549 -0.00001 -0.01971 -0.00038 -0.02009 0.21540 D154 -1.85397 -0.00001 -0.02004 -0.00046 -0.02050 -1.87447 D155 -0.80377 -0.00001 -0.01902 -0.00032 -0.01934 -0.82311 D156 -2.91405 -0.00002 -0.01868 -0.00032 -0.01900 -2.93305 D157 1.27967 -0.00002 -0.01901 -0.00040 -0.01941 1.26026 D158 0.13637 0.00002 0.00043 -0.00000 0.00043 0.13681 D159 2.77165 0.00005 -0.00185 0.00013 -0.00172 2.76993 D160 -2.96619 -0.00003 0.00062 -0.00012 0.00049 -2.96570 D161 -0.33092 -0.00000 -0.00167 0.00001 -0.00166 -0.33257 D162 -0.13681 -0.00002 -0.00047 0.00001 -0.00046 -0.13727 D163 -3.02850 -0.00005 -0.00159 -0.00027 -0.00187 -3.03037 D164 2.96373 0.00003 -0.00067 0.00014 -0.00053 2.96320 D165 0.07203 -0.00000 -0.00179 -0.00015 -0.00193 0.07010 D166 1.22471 0.00004 0.00274 0.00001 0.00275 1.22747 D167 -0.80973 0.00005 0.00278 0.00006 0.00284 -0.80689 D168 -2.93938 0.00005 0.00263 -0.00001 0.00262 -2.93676 D169 -1.87116 -0.00001 0.00296 -0.00013 0.00282 -1.86833 D170 2.37758 -0.00001 0.00300 -0.00009 0.00291 2.38049 D171 0.24794 -0.00001 0.00285 -0.00016 0.00269 0.25063 D172 1.30081 0.00004 0.00003 -0.00011 -0.00008 1.30073 D173 -1.76504 0.00003 -0.00025 -0.00022 -0.00048 -1.76552 D174 -2.24591 0.00010 0.00176 0.00030 0.00206 -2.24385 D175 0.97143 0.00009 0.00148 0.00019 0.00167 0.97310 D176 -0.05966 0.00001 0.00055 -0.00002 0.00053 -0.05913 D177 3.11972 -0.00001 0.00038 -0.00015 0.00023 3.11995 D178 3.00627 0.00003 0.00083 0.00010 0.00093 3.00720 D179 -0.09754 0.00001 0.00067 -0.00004 0.00063 -0.09691 D180 -3.12225 0.00000 -0.00047 0.00018 -0.00029 -3.12254 D181 0.07207 0.00001 -0.00126 0.00032 -0.00095 0.07112 D182 0.09734 -0.00000 -0.00076 0.00006 -0.00070 0.09664 D183 -2.99153 0.00000 -0.00155 0.00020 -0.00135 -2.99288 D184 2.81707 -0.00002 -0.00240 -0.00001 -0.00241 2.81467 D185 0.70839 -0.00002 -0.00236 0.00004 -0.00233 0.70607 D186 -1.38218 -0.00000 -0.00207 -0.00007 -0.00213 -1.38432 D187 -0.36289 0.00000 -0.00223 0.00013 -0.00210 -0.36499 D188 -2.47157 0.00001 -0.00219 0.00017 -0.00202 -2.47359 D189 1.72104 0.00002 -0.00189 0.00007 -0.00183 1.71921 D190 -3.11577 0.00000 0.00011 -0.00005 0.00006 -3.11570 D191 0.03049 -0.00001 -0.00012 -0.00002 -0.00014 0.03035 D192 0.06323 -0.00002 -0.00005 -0.00018 -0.00023 0.06300 D193 -3.07369 -0.00003 -0.00029 -0.00015 -0.00044 -3.07413 D194 -3.13641 0.00000 -0.00027 0.00008 -0.00019 -3.13660 D195 0.03475 0.00000 -0.00033 0.00005 -0.00027 0.03448 D196 0.00991 -0.00001 -0.00050 0.00010 -0.00040 0.00951 D197 -3.10212 -0.00001 -0.00056 0.00008 -0.00048 -3.10260 D198 3.08471 -0.00000 0.00033 -0.00001 0.00032 3.08502 D199 -0.03464 0.00000 0.00023 -0.00003 0.00020 -0.03444 D200 -0.02732 -0.00000 0.00027 -0.00003 0.00023 -0.02708 D201 3.13652 0.00000 0.00016 -0.00005 0.00012 3.13664 D202 -0.03060 -0.00000 0.00031 -0.00003 0.00028 -0.03033 D203 3.06068 -0.00001 0.00106 -0.00016 0.00090 3.06158 D204 3.13295 0.00000 0.00021 -0.00004 0.00016 3.13311 D205 -0.05896 -0.00000 0.00096 -0.00018 0.00078 -0.05817 D206 -1.73397 -0.00000 0.00052 -0.00021 0.00031 -1.73366 D207 2.47682 -0.00001 0.00059 -0.00024 0.00035 2.47718 D208 0.39721 -0.00000 0.00041 -0.00021 0.00020 0.39742 D209 1.46055 0.00000 -0.00027 -0.00007 -0.00035 1.46020 D210 -0.61184 -0.00000 -0.00020 -0.00010 -0.00030 -0.61215 D211 -2.69145 0.00001 -0.00038 -0.00007 -0.00045 -2.69191 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.040293 0.001800 NO RMS Displacement 0.003999 0.001200 NO Predicted change in Energy=-9.229140D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:34:16 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.36D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.279820 -0.190063 -0.930899 2 13 0 2.794628 0.100781 0.784529 3 6 0 -1.209858 2.552617 -0.164434 4 6 0 -2.386732 3.284986 -0.197248 5 1 0 -3.319604 2.762689 -0.025351 6 6 0 -2.415249 4.664855 -0.463310 7 1 0 -3.363676 5.191649 -0.472953 8 6 0 -1.238525 5.318328 -0.720057 9 1 0 -1.225503 6.383455 -0.929745 10 6 0 -0.005669 4.616549 -0.725876 11 6 0 1.181590 5.343858 -0.994528 12 1 0 1.097906 6.407723 -1.194765 13 6 0 2.402608 4.720944 -0.997159 14 1 0 3.313845 5.273962 -1.199883 15 6 0 2.467997 3.340806 -0.735899 16 1 0 3.429559 2.840803 -0.737192 17 6 0 1.338574 2.584206 -0.467429 18 6 0 0.041076 3.196932 -0.452478 19 6 0 -2.017927 0.730087 1.229786 20 6 0 -1.912075 1.372004 2.625560 21 6 0 -1.712072 0.286416 3.709599 22 1 0 -0.837149 -0.330126 3.506463 23 1 0 -2.583652 -0.355064 3.820907 24 1 0 -1.543790 0.794336 4.663300 25 6 0 -3.219150 2.126933 2.957155 26 1 0 -3.112390 2.579536 3.947842 27 1 0 -4.073636 1.448966 2.991509 28 1 0 -3.422258 2.926787 2.242784 29 6 0 -0.718242 2.343542 2.716211 30 1 0 -0.891021 3.272525 2.175091 31 1 0 0.198062 1.884239 2.341455 32 1 0 -0.558709 2.595521 3.767943 33 6 0 -3.511434 -1.244230 1.706427 34 6 0 -4.902327 -1.039176 1.813221 35 6 0 -5.649336 -1.941436 2.575603 36 1 0 -6.719061 -1.783541 2.677678 37 6 0 -5.044514 -3.038742 3.184839 38 1 0 -5.638521 -3.729379 3.775470 39 6 0 -3.680556 -3.255535 3.019481 40 1 0 -3.207955 -4.121575 3.474492 41 6 0 -2.892393 -2.374511 2.270308 42 6 0 -5.595924 0.077609 1.073431 43 1 0 -5.054574 1.023589 1.128391 44 1 0 -6.602063 0.235889 1.469395 45 1 0 -5.691199 -0.163382 0.009002 46 6 0 -1.425567 -2.668778 2.088528 47 1 0 -0.956604 -2.933867 3.040483 48 1 0 -0.876652 -1.825564 1.673616 49 1 0 -1.288707 -3.511779 1.403893 50 6 0 1.616689 0.297529 -1.216139 51 53 0 -3.884036 0.865382 -2.559288 52 53 0 -1.281634 -2.297126 -1.852180 53 53 0 2.095470 -0.729923 3.042748 54 53 0 5.213262 0.795371 0.672584 55 7 0 -1.349867 1.157746 0.116834 56 7 0 -2.761930 -0.336694 0.902338 57 7 0 1.575937 1.200840 -0.216146 58 7 0 2.285544 -0.795436 -0.830626 59 6 0 1.027361 0.558565 -2.562838 60 1 0 1.635978 1.307379 -3.077939 61 1 0 0.028993 0.986503 -2.452160 62 1 0 0.978326 -0.351747 -3.156406 63 6 0 2.645610 -1.904377 -1.640528 64 6 0 2.308695 -3.195391 -1.181395 65 6 0 1.657803 -3.399391 0.159987 66 6 0 2.632351 -4.293777 -1.978367 67 1 0 2.352985 -5.287227 -1.639939 68 6 0 3.306974 -4.131581 -3.187000 69 1 0 3.547602 -4.995950 -3.798164 70 6 0 3.700807 -2.860860 -3.588082 71 1 0 4.272989 -2.732875 -4.502768 72 6 0 3.397859 -1.728482 -2.820750 73 6 0 3.944876 -0.390497 -3.258588 74 1 0 3.319371 0.084623 -4.022435 75 1 0 4.936909 -0.524273 -3.697803 76 1 0 4.050084 0.304839 -2.423355 77 1 0 1.177416 -4.379385 0.212786 78 1 0 0.904761 -2.640386 0.365592 79 1 0 2.399424 -3.349697 0.965846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544988 0.0337496 0.0329600 Leave Link 202 at Sun Oct 29 11:34:16 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.2107718858 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648006505 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9459712352 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:34:16 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30025 LenP2D= 87648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 776 779 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:34:19 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:34:19 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001607 -0.000194 0.000015 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97838103587 Leave Link 401 at Sun Oct 29 11:34:29 2023, MaxMem= 1073741824 cpu: 80.1 elap: 10.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28607840155 DIIS: error= 3.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28607840155 IErMin= 1 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-05 BMatP= 8.74D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=8.39D-03 OVMax= 2.08D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2029.28609295744 Delta-E= -0.000014555898 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28609295744 IErMin= 2 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 8.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.105D+01 Coeff: -0.523D-01 0.105D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=2.98D-04 DE=-1.46D-05 OVMax= 2.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28630790257 Delta-E= -0.000214945123 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28630790257 IErMin= 1 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=2.98D-04 DE=-2.15D-04 OVMax= 9.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28634054453 Delta-E= -0.000032641967 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634054453 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01 0.985D+00 Coeff: 0.151D-01 0.985D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=1.98D-04 DE=-3.26D-05 OVMax= 5.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 1.01D+00 E= -2029.28633867169 Delta-E= 0.000001872847 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28634054453 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.675D+00 0.331D+00 Coeff: -0.560D-02 0.675D+00 0.331D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.33D-04 DE= 1.87D-06 OVMax= 4.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 1.01D+00 3.42D-01 E= -2029.28634112243 Delta-E= -0.000002450739 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634112243 IErMin= 4 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02 0.441D+00 0.221D+00 0.342D+00 Coeff: -0.390D-02 0.441D+00 0.221D+00 0.342D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.57D-05 DE=-2.45D-06 OVMax= 5.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.01D+00 3.47D-01 7.03D-01 E= -2029.28634114425 Delta-E= -0.000000021825 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634114425 IErMin= 5 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.186D+00 0.947D-01 0.197D+00 0.523D+00 Coeff: -0.169D-02 0.186D+00 0.947D-01 0.197D+00 0.523D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=4.24D-06 DE=-2.18D-08 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 1.01D+00 3.49D-01 7.30D-01 8.52D-01 E= -2029.28634114482 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634114482 IErMin= 6 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.223D-01 0.120D-01 0.544D-01 0.363D+00 0.548D+00 Coeff: -0.222D-03 0.223D-01 0.120D-01 0.544D-01 0.363D+00 0.548D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.70D-06 DE=-5.71D-10 OVMax= 3.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.01D+00 3.49D-01 7.37D-01 8.86D-01 CP: 6.61D-01 E= -2029.28634114509 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634114509 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.297D-02-0.108D-02 0.168D-01 0.186D+00 0.348D+00 Coeff-Com: 0.453D+00 Coeff: 0.141D-04-0.297D-02-0.108D-02 0.168D-01 0.186D+00 0.348D+00 Coeff: 0.453D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=9.16D-07 DE=-2.70D-10 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -2029.28634115 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0225 KE= 1.984619135240D+03 PE=-1.593152369667D+04 EE= 6.309672249048D+03 Leave Link 502 at Sun Oct 29 11:37:48 2023, MaxMem= 1073741824 cpu: 1586.4 elap: 198.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30025 LenP2D= 87648. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:37:50 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:37:51 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:39:27 2023, MaxMem= 1073741824 cpu: 768.2 elap: 96.2 (Enter /opt/g16/l716.exe) Dipole =-1.00254795D+00 1.16146087D+00 2.12581079D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000097655 0.000085698 0.000045845 2 13 -0.000032763 0.000038631 0.000005038 3 6 0.000033342 0.000022536 -0.000031564 4 6 0.000009876 0.000016670 0.000005301 5 1 -0.000007776 0.000000650 0.000005827 6 6 0.000014819 -0.000018717 -0.000003148 7 1 -0.000003206 -0.000000345 0.000001580 8 6 -0.000024824 -0.000006837 -0.000002965 9 1 0.000000272 -0.000000523 0.000001494 10 6 0.000013782 0.000033684 0.000007913 11 6 -0.000005660 -0.000005565 -0.000001986 12 1 0.000002210 0.000000102 0.000001518 13 6 0.000004585 0.000002628 -0.000000442 14 1 0.000002352 -0.000001920 -0.000004663 15 6 0.000007055 -0.000005319 -0.000023783 16 1 -0.000003711 0.000000533 0.000001145 17 6 -0.000046878 0.000004429 -0.000032254 18 6 0.000008135 -0.000011488 0.000015369 19 6 0.000017084 -0.000015082 0.000021901 20 6 0.000032556 0.000048464 0.000011621 21 6 -0.000009818 -0.000041431 -0.000024451 22 1 -0.000005294 0.000013539 -0.000001424 23 1 -0.000008635 0.000004414 -0.000002337 24 1 0.000010605 0.000002375 0.000006748 25 6 -0.000029417 -0.000015133 -0.000007202 26 1 0.000004401 0.000004728 0.000001121 27 1 0.000004990 -0.000004160 -0.000005154 28 1 0.000005058 0.000001316 -0.000002736 29 6 -0.000001070 -0.000016342 -0.000000100 30 1 -0.000003975 0.000008011 0.000005764 31 1 0.000006609 0.000006126 -0.000001131 32 1 0.000003658 -0.000002531 0.000004981 33 6 0.000047190 0.000065692 0.000056671 34 6 -0.000007686 0.000012225 -0.000007897 35 6 0.000004512 -0.000018486 -0.000034827 36 1 -0.000001445 0.000000804 0.000003693 37 6 0.000021832 0.000017138 0.000009265 38 1 -0.000001928 -0.000000426 0.000002686 39 6 -0.000022513 0.000017988 0.000009651 40 1 0.000000267 0.000000112 0.000002325 41 6 0.000011184 -0.000064607 -0.000017993 42 6 -0.000003905 -0.000026273 0.000036032 43 1 0.000016693 0.000011954 -0.000027094 44 1 -0.000002626 -0.000006613 0.000010054 45 1 -0.000011309 0.000013100 -0.000010844 46 6 -0.000021117 0.000014724 0.000012168 47 1 0.000001551 -0.000000167 -0.000002617 48 1 0.000016247 -0.000021864 0.000007570 49 1 0.000000586 -0.000007155 -0.000010504 50 6 -0.000109918 -0.000125299 0.000014211 51 53 -0.000033689 -0.000003341 0.000008764 52 53 -0.000019508 -0.000028541 -0.000025523 53 53 0.000006059 0.000012873 0.000004146 54 53 -0.000006391 -0.000019968 -0.000004874 55 7 -0.000089291 -0.000036760 0.000003959 56 7 -0.000077159 -0.000083765 -0.000062134 57 7 0.000135875 0.000003251 0.000003362 58 7 0.000003153 0.000070981 0.000023523 59 6 0.000059405 0.000029526 -0.000008306 60 1 0.000003961 -0.000020444 0.000021045 61 1 -0.000009342 0.000006069 -0.000002555 62 1 0.000009994 -0.000007109 -0.000003486 63 6 -0.000021309 0.000045554 0.000040345 64 6 -0.000015498 -0.000042869 -0.000001196 65 6 -0.000018635 0.000007296 -0.000020970 66 6 0.000016068 0.000014762 -0.000017250 67 1 0.000001166 0.000003931 -0.000003953 68 6 -0.000011193 0.000015777 0.000018105 69 1 -0.000002002 0.000005182 0.000001048 70 6 -0.000001501 -0.000026472 0.000006054 71 1 0.000000190 0.000000858 0.000000031 72 6 0.000039290 0.000008808 -0.000029479 73 6 -0.000025131 -0.000000109 0.000016340 74 1 -0.000011957 0.000003686 -0.000015563 75 1 -0.000000420 -0.000004304 -0.000011344 76 1 -0.000005861 -0.000000322 0.000000057 77 1 0.000016999 -0.000007465 -0.000002193 78 1 0.000023754 0.000016714 0.000000459 79 1 -0.000000661 0.000004214 0.000011212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135875 RMS 0.000026537 Leave Link 716 at Sun Oct 29 11:39:27 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112225 RMS 0.000019054 Search for a local minimum. Step number 78 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19054D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -3.02D-06 DEPred=-9.23D-07 R= 3.27D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.3345D+00 1.5494D-01 Trust test= 3.27D+00 RLast= 5.16D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00033 0.00123 0.00140 0.00264 0.00291 Eigenvalues --- 0.00343 0.00348 0.00492 0.00655 0.00720 Eigenvalues --- 0.01070 0.01338 0.01488 0.01510 0.01554 Eigenvalues --- 0.01586 0.01589 0.01651 0.01707 0.01758 Eigenvalues --- 0.01788 0.01859 0.01895 0.01938 0.01952 Eigenvalues --- 0.01972 0.01996 0.02016 0.02034 0.02061 Eigenvalues --- 0.02082 0.02089 0.02105 0.02106 0.02107 Eigenvalues --- 0.02131 0.02139 0.02144 0.02154 0.02158 Eigenvalues --- 0.02162 0.02215 0.02261 0.02301 0.02617 Eigenvalues --- 0.02698 0.02742 0.03021 0.03365 0.03951 Eigenvalues --- 0.04285 0.04710 0.05157 0.05241 0.05278 Eigenvalues --- 0.05300 0.05672 0.05763 0.05802 0.05842 Eigenvalues --- 0.06098 0.06295 0.06585 0.06997 0.07089 Eigenvalues --- 0.07169 0.07233 0.07310 0.07341 0.07398 Eigenvalues --- 0.07463 0.07496 0.07779 0.08383 0.08607 Eigenvalues --- 0.08861 0.08975 0.09038 0.09413 0.10817 Eigenvalues --- 0.11837 0.12479 0.13920 0.14124 0.15008 Eigenvalues --- 0.15367 0.15695 0.15727 0.15828 0.15845 Eigenvalues --- 0.15951 0.15967 0.15978 0.15986 0.15994 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16017 0.16022 0.16026 0.16031 0.16040 Eigenvalues --- 0.16049 0.16061 0.16085 0.16103 0.16118 Eigenvalues --- 0.16147 0.16156 0.16209 0.16326 0.16396 Eigenvalues --- 0.16775 0.16832 0.17175 0.18788 0.18957 Eigenvalues --- 0.19364 0.20291 0.21877 0.22068 0.22102 Eigenvalues --- 0.22200 0.22353 0.23216 0.23455 0.23515 Eigenvalues --- 0.23790 0.24075 0.24197 0.24530 0.24830 Eigenvalues --- 0.24933 0.25130 0.25191 0.25351 0.25601 Eigenvalues --- 0.26106 0.26404 0.28004 0.28702 0.29032 Eigenvalues --- 0.29226 0.29949 0.31770 0.31935 0.32088 Eigenvalues --- 0.32728 0.32862 0.32968 0.33036 0.33161 Eigenvalues --- 0.33202 0.33394 0.33504 0.33545 0.33653 Eigenvalues --- 0.33693 0.33785 0.33832 0.33898 0.33947 Eigenvalues --- 0.33978 0.34006 0.34014 0.34041 0.34053 Eigenvalues --- 0.34076 0.34102 0.34173 0.34393 0.34576 Eigenvalues --- 0.34777 0.34814 0.34815 0.34820 0.34836 Eigenvalues --- 0.34841 0.34950 0.34964 0.34982 0.35018 Eigenvalues --- 0.35068 0.35120 0.35150 0.35459 0.35545 Eigenvalues --- 0.35774 0.36473 0.37726 0.38073 0.39043 Eigenvalues --- 0.39783 0.40294 0.40360 0.40734 0.41120 Eigenvalues --- 0.41471 0.41618 0.42050 0.42270 0.42511 Eigenvalues --- 0.42882 0.43511 0.44129 0.44983 0.45210 Eigenvalues --- 0.45299 0.45464 0.45922 0.46212 0.46380 Eigenvalues --- 0.46520 0.46636 0.49265 0.49845 0.50072 Eigenvalues --- 0.52301 0.62111 0.63710 0.75934 0.86744 Eigenvalues --- 3.72775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.72461479D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.02D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1293242556D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.23D-08 Info= 0 Equed=N FErr= 1.62D-10 BErr= 6.19D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.28D-08 Info= 0 Equed=N FErr= 1.52D-10 BErr= 4.43D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.43D-08 Info= 0 Equed=N FErr= 1.34D-10 BErr= 6.79D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.31D-07 Info= 0 Equed=N FErr= 4.26D-11 BErr= 8.14D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42437 -0.05450 -0.93589 1.07044 -0.82410 RFO-DIIS coefs: 0.28269 0.03700 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195464 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75788 -0.00001 -0.00000 -0.00003 -0.00004 4.75784 R2 4.73747 0.00002 -0.00015 0.00009 -0.00005 4.73742 R3 3.67363 -0.00001 -0.00045 0.00012 -0.00034 3.67330 R4 3.59281 0.00003 0.00042 0.00000 0.00042 3.59323 R5 4.73505 -0.00001 0.00002 -0.00001 0.00001 4.73507 R6 4.76000 0.00000 0.00020 -0.00012 0.00009 4.76009 R7 3.63333 -0.00002 0.00071 -0.00042 0.00029 3.63363 R8 3.62074 0.00001 -0.00005 0.00002 -0.00003 3.62071 R9 2.62017 0.00001 0.00004 -0.00001 0.00003 2.62019 R10 2.71421 -0.00001 -0.00010 0.00001 -0.00009 2.71411 R11 2.70197 0.00005 0.00001 0.00003 0.00003 2.70200 R12 2.04632 -0.00001 -0.00000 -0.00002 -0.00002 2.04629 R13 2.65615 -0.00000 0.00001 -0.00002 -0.00001 2.65614 R14 2.05026 -0.00000 -0.00000 -0.00000 -0.00001 2.05026 R15 2.58943 0.00002 0.00003 -0.00000 0.00003 2.58945 R16 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R17 2.68079 -0.00002 -0.00003 -0.00002 -0.00005 2.68074 R18 2.67964 0.00000 0.00004 -0.00002 0.00002 2.67966 R19 2.73341 -0.00000 -0.00005 0.00003 -0.00002 2.73339 R20 2.05182 0.00000 0.00000 -0.00000 -0.00000 2.05182 R21 2.59031 0.00001 -0.00004 0.00002 -0.00002 2.59029 R22 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R23 2.65727 0.00001 0.00008 -0.00003 0.00005 2.65732 R24 2.04807 0.00000 -0.00002 0.00004 0.00002 2.04809 R25 2.61856 -0.00001 -0.00006 -0.00000 -0.00006 2.61850 R26 2.71171 -0.00003 -0.00001 -0.00000 -0.00001 2.71170 R27 2.69456 -0.00003 0.00015 -0.00010 0.00005 2.69461 R28 2.91008 0.00002 -0.00010 0.00002 -0.00008 2.91001 R29 2.58268 0.00003 -0.00014 0.00006 -0.00008 2.58260 R30 2.53448 0.00002 0.00018 -0.00012 0.00006 2.53453 R31 2.92367 0.00003 -0.00004 0.00004 0.00000 2.92367 R32 2.92042 -0.00002 -0.00004 -0.00001 -0.00005 2.92037 R33 2.91370 -0.00001 -0.00001 -0.00001 -0.00002 2.91368 R34 2.05874 -0.00000 -0.00001 -0.00001 -0.00002 2.05872 R35 2.05584 -0.00001 0.00000 -0.00001 -0.00001 2.05583 R36 2.06651 -0.00000 -0.00000 0.00000 -0.00000 2.06650 R37 2.06811 0.00000 0.00001 -0.00001 0.00001 2.06812 R38 2.06228 0.00000 0.00002 -0.00000 0.00002 2.06231 R39 2.06261 0.00000 0.00002 -0.00001 0.00000 2.06262 R40 2.05770 0.00001 0.00002 -0.00001 0.00001 2.05771 R41 2.06233 -0.00001 0.00003 -0.00001 0.00002 2.06235 R42 2.06585 -0.00000 -0.00002 0.00001 -0.00002 2.06583 R43 2.66447 0.00000 0.00023 -0.00007 0.00017 2.66464 R44 2.65821 0.00006 -0.00010 0.00007 -0.00003 2.65818 R45 2.69373 0.00001 -0.00006 -0.00001 -0.00007 2.69366 R46 2.64111 0.00001 -0.00012 0.00003 -0.00009 2.64102 R47 2.85066 -0.00000 -0.00003 0.00000 -0.00003 2.85063 R48 2.05247 -0.00000 -0.00000 -0.00000 -0.00001 2.05247 R49 2.63280 -0.00003 0.00011 -0.00005 0.00006 2.63286 R50 2.05161 -0.00000 0.00000 -0.00000 -0.00000 2.05161 R51 2.62850 0.00001 -0.00012 0.00003 -0.00009 2.62841 R52 2.05313 -0.00000 0.00000 -0.00000 0.00000 2.05313 R53 2.64472 -0.00002 0.00011 -0.00005 0.00007 2.64478 R54 2.84792 0.00000 -0.00004 0.00005 0.00002 2.84794 R55 2.06228 0.00001 0.00006 0.00003 0.00009 2.06236 R56 2.06504 -0.00000 -0.00003 -0.00000 -0.00003 2.06501 R57 2.07023 -0.00001 0.00001 -0.00004 -0.00003 2.07020 R58 2.06700 0.00000 0.00003 0.00001 0.00004 2.06704 R59 2.05665 -0.00003 -0.00002 -0.00002 -0.00005 2.05660 R60 2.06846 -0.00000 -0.00002 -0.00000 -0.00003 2.06843 R61 2.54771 0.00005 0.00008 -0.00000 0.00007 2.54778 R62 2.52868 -0.00008 -0.00001 -0.00009 -0.00010 2.52858 R63 2.82136 0.00002 -0.00002 0.00002 0.00000 2.82136 R64 2.68271 -0.00002 0.00015 -0.00006 0.00009 2.68280 R65 2.06704 -0.00001 0.00007 -0.00002 0.00005 2.06709 R66 2.06328 -0.00001 0.00002 -0.00002 0.00000 2.06328 R67 2.05572 0.00000 0.00003 -0.00002 0.00000 2.05572 R68 2.66648 0.00000 -0.00003 0.00005 0.00002 2.66650 R69 2.66561 -0.00001 -0.00012 -0.00000 -0.00012 2.66549 R70 2.84376 0.00002 -0.00004 0.00006 0.00002 2.84378 R71 2.63640 -0.00003 0.00004 -0.00005 -0.00001 2.63639 R72 2.06486 0.00001 -0.00002 0.00002 -0.00001 2.06486 R73 2.05749 0.00003 0.00013 -0.00006 0.00007 2.05756 R74 2.07171 -0.00001 -0.00003 -0.00001 -0.00003 2.07168 R75 2.05235 -0.00000 -0.00001 0.00000 -0.00001 2.05234 R76 2.63359 0.00002 -0.00001 0.00002 0.00001 2.63360 R77 2.05151 -0.00000 0.00001 -0.00001 -0.00000 2.05151 R78 2.62577 -0.00001 -0.00000 -0.00001 -0.00002 2.62575 R79 2.05314 -0.00000 0.00000 -0.00000 -0.00000 2.05313 R80 2.64754 0.00002 0.00002 -0.00000 0.00002 2.64757 R81 2.85413 0.00001 -0.00009 0.00004 -0.00005 2.85408 R82 2.07049 -0.00001 0.00002 -0.00001 0.00001 2.07049 R83 2.06572 -0.00000 -0.00001 -0.00000 -0.00001 2.06571 R84 2.06333 -0.00000 0.00001 -0.00002 -0.00001 2.06332 A1 1.94803 0.00001 0.00065 -0.00017 0.00048 1.94851 A2 1.94200 0.00000 -0.00054 0.00009 -0.00044 1.94156 A3 2.08793 0.00005 0.00029 0.00047 0.00076 2.08869 A4 2.20224 -0.00003 -0.00019 0.00013 -0.00006 2.20219 A5 1.97196 -0.00004 -0.00048 -0.00037 -0.00085 1.97111 A6 1.21866 0.00001 0.00001 -0.00001 -0.00001 1.21865 A7 1.98166 -0.00001 -0.00068 0.00015 -0.00053 1.98113 A8 2.07359 -0.00003 0.00043 -0.00019 0.00024 2.07383 A9 2.13000 -0.00000 0.00022 -0.00010 0.00013 2.13013 A10 2.01277 0.00005 0.00055 0.00001 0.00056 2.01332 A11 1.92479 0.00001 -0.00011 0.00002 -0.00008 1.92471 A12 1.22438 -0.00001 -0.00011 0.00005 -0.00006 1.22432 A13 2.09157 -0.00001 0.00002 -0.00003 -0.00001 2.09157 A14 2.02287 0.00003 -0.00012 0.00012 0.00000 2.02287 A15 2.16804 -0.00001 0.00009 -0.00009 -0.00000 2.16804 A16 2.06315 -0.00000 0.00001 -0.00002 -0.00001 2.06313 A17 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0.00032 -0.00003 0.00029 0.13710 D159 2.76993 0.00000 -0.00146 0.00016 -0.00131 2.76862 D160 -2.96570 -0.00003 0.00050 -0.00019 0.00032 -2.96538 D161 -0.33257 -0.00003 -0.00128 0.00000 -0.00128 -0.33385 D162 -0.13727 -0.00001 -0.00035 0.00005 -0.00030 -0.13757 D163 -3.03037 -0.00003 -0.00185 0.00007 -0.00178 -3.03215 D164 2.96320 0.00003 -0.00054 0.00021 -0.00033 2.96287 D165 0.07010 0.00001 -0.00205 0.00023 -0.00181 0.06828 D166 1.22747 0.00004 0.00308 -0.00070 0.00238 1.22985 D167 -0.80689 0.00003 0.00302 -0.00063 0.00240 -0.80450 D168 -2.93676 0.00004 0.00281 -0.00060 0.00221 -2.93455 D169 -1.86833 -0.00000 0.00330 -0.00088 0.00242 -1.86592 D170 2.38049 -0.00001 0.00324 -0.00081 0.00243 2.38293 D171 0.25063 -0.00000 0.00302 -0.00078 0.00224 0.25287 D172 1.30073 0.00003 -0.00027 -0.00008 -0.00035 1.30038 D173 -1.76552 0.00003 -0.00060 -0.00009 -0.00069 -1.76620 D174 -2.24385 0.00007 0.00209 -0.00020 0.00189 -2.24196 D175 0.97310 0.00007 0.00176 -0.00021 0.00155 0.97465 D176 -0.05913 -0.00000 0.00050 -0.00029 0.00021 -0.05892 D177 3.11995 -0.00001 0.00025 -0.00033 -0.00008 3.11987 D178 3.00720 -0.00000 0.00083 -0.00028 0.00055 3.00774 D179 -0.09691 -0.00001 0.00059 -0.00033 0.00026 -0.09666 D180 -3.12254 0.00001 -0.00030 0.00037 0.00006 -3.12248 D181 0.07112 0.00002 -0.00084 0.00058 -0.00027 0.07086 D182 0.09664 0.00001 -0.00064 0.00036 -0.00028 0.09636 D183 -2.99288 0.00003 -0.00118 0.00057 -0.00061 -2.99349 D184 2.81467 -0.00001 -0.00198 0.00059 -0.00139 2.81328 D185 0.70607 -0.00001 -0.00192 0.00062 -0.00130 0.70477 D186 -1.38432 -0.00000 -0.00171 0.00050 -0.00121 -1.38553 D187 -0.36499 0.00000 -0.00172 0.00063 -0.00109 -0.36609 D188 -2.47359 0.00000 -0.00167 0.00067 -0.00101 -2.47460 D189 1.71921 0.00001 -0.00146 0.00054 -0.00091 1.71830 D190 -3.11570 0.00000 0.00008 -0.00003 0.00005 -3.11565 D191 0.03035 0.00000 -0.00015 0.00009 -0.00006 0.03029 D192 0.06300 -0.00000 -0.00016 -0.00007 -0.00024 0.06276 D193 -3.07413 -0.00001 -0.00039 0.00004 -0.00035 -3.07448 D194 -3.13660 0.00000 -0.00014 0.00003 -0.00011 -3.13671 D195 0.03448 0.00001 -0.00022 0.00012 -0.00010 0.03438 D196 0.00951 -0.00000 -0.00037 0.00015 -0.00022 0.00929 D197 -3.10260 0.00000 -0.00045 0.00023 -0.00022 -3.10281 D198 3.08502 -0.00001 0.00028 -0.00014 0.00014 3.08516 D199 -0.03444 -0.00000 0.00016 -0.00009 0.00007 -0.03437 D200 -0.02708 -0.00000 0.00020 -0.00006 0.00014 -0.02694 D201 3.13664 0.00000 0.00008 -0.00000 0.00008 3.13671 D202 -0.03033 -0.00001 0.00026 -0.00015 0.00011 -0.03021 D203 3.06158 -0.00002 0.00077 -0.00035 0.00042 3.06200 D204 3.13311 -0.00000 0.00014 -0.00009 0.00005 3.13316 D205 -0.05817 -0.00002 0.00066 -0.00029 0.00036 -0.05781 D206 -1.73366 -0.00001 0.00021 -0.00013 0.00008 -1.73358 D207 2.47718 -0.00002 0.00022 -0.00015 0.00007 2.47725 D208 0.39742 -0.00000 0.00010 -0.00009 0.00001 0.39743 D209 1.46020 0.00001 -0.00033 0.00009 -0.00024 1.45996 D210 -0.61215 0.00000 -0.00032 0.00006 -0.00026 -0.61241 D211 -2.69191 0.00001 -0.00044 0.00012 -0.00032 -2.69222 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011165 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-8.434070D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:39:27 2023, MaxMem= 1073741824 cpu: 1.5 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.69D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.280422 -0.188235 -0.930771 2 13 0 2.794934 0.099997 0.783950 3 6 0 -1.209942 2.553018 -0.160663 4 6 0 -2.386629 3.285787 -0.191856 5 1 0 -3.319551 2.763520 -0.020221 6 6 0 -2.414841 4.665999 -0.456134 7 1 0 -3.363097 5.193116 -0.464594 8 6 0 -1.238054 5.319417 -0.712810 9 1 0 -1.224821 6.384805 -0.921161 10 6 0 -0.005451 4.617260 -0.720272 11 6 0 1.181936 5.344400 -0.988875 12 1 0 1.098556 6.408545 -1.187746 13 6 0 2.402673 4.720968 -0.993119 14 1 0 3.314018 5.273824 -1.195799 15 6 0 2.467721 3.340480 -0.733493 16 1 0 3.429144 2.840195 -0.736014 17 6 0 1.338201 2.584077 -0.465051 18 6 0 0.040971 3.197316 -0.448593 19 6 0 -2.017988 0.728699 1.231249 20 6 0 -1.911430 1.368501 2.627896 21 6 0 -1.709694 0.281321 3.710016 22 1 0 -0.833426 -0.332962 3.505898 23 1 0 -2.579996 -0.362133 3.819850 24 1 0 -1.542780 0.787830 4.664706 25 6 0 -3.218861 2.121823 2.961611 26 1 0 -3.111578 2.573716 3.952570 27 1 0 -4.072586 1.442894 2.996302 28 1 0 -3.423609 2.922093 2.248172 29 6 0 -0.718160 2.340646 2.719267 30 1 0 -0.891821 3.270402 2.179744 31 1 0 0.198142 1.882468 2.343093 32 1 0 -0.558050 2.590987 3.771293 33 6 0 -3.511977 -1.246054 1.705226 34 6 0 -4.903065 -1.041514 1.811617 35 6 0 -5.650302 -1.945165 2.572043 36 1 0 -6.720137 -1.787757 2.673683 37 6 0 -5.045580 -3.043370 3.179831 38 1 0 -5.639817 -3.735170 3.768863 39 6 0 -3.681512 -3.259531 3.014939 40 1 0 -3.208915 -4.126226 3.468706 41 6 0 -2.893049 -2.377075 2.267704 42 6 0 -5.596329 0.076557 1.073487 43 1 0 -5.057384 1.023589 1.134531 44 1 0 -6.604339 0.230941 1.466172 45 1 0 -5.686862 -0.160181 0.007709 46 6 0 -1.425944 -2.670554 2.086833 47 1 0 -0.956462 -2.931383 3.039732 48 1 0 -0.878074 -1.828349 1.668572 49 1 0 -1.288200 -3.516127 1.405576 50 6 0 1.616261 0.298185 -1.216209 51 53 0 -3.882405 0.870936 -2.558908 52 53 0 -1.283194 -2.295301 -1.853008 53 53 0 2.097858 -0.733808 3.041677 54 53 0 5.213476 0.795105 0.672194 55 7 0 -1.350221 1.157777 0.118722 56 7 0 -2.762681 -0.337228 0.902468 57 7 0 1.574942 1.200330 -0.215136 58 7 0 2.285833 -0.794738 -0.832003 59 6 0 1.026723 0.560463 -2.562575 60 1 0 1.636337 1.308510 -3.077663 61 1 0 0.029060 0.989898 -2.451337 62 1 0 0.976205 -0.349588 -3.156425 63 6 0 2.644814 -1.903381 -1.642879 64 6 0 2.306670 -3.194438 -1.184735 65 6 0 1.655418 -3.398885 0.156413 66 6 0 2.629120 -4.292502 -1.982633 67 1 0 2.348743 -5.285912 -1.644940 68 6 0 3.303676 -4.129974 -3.191267 69 1 0 3.543490 -4.994039 -3.803180 70 6 0 3.698534 -2.859298 -3.591453 71 1 0 4.270556 -2.731119 -4.506211 72 6 0 3.396778 -1.727234 -2.823168 73 6 0 3.944379 -0.389307 -3.260358 74 1 0 3.318695 0.086440 -4.023673 75 1 0 4.936186 -0.523265 -3.700019 76 1 0 4.050211 0.305462 -2.424737 77 1 0 1.172921 -4.377904 0.207993 78 1 0 0.903933 -2.638548 0.362986 79 1 0 2.397164 -3.351685 0.962281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544947 0.0337515 0.0329576 Leave Link 202 at Sun Oct 29 11:39:27 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.1860709405 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647936833 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9212772572 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:39:28 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 776 779 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:39:31 2023, MaxMem= 1073741824 cpu: 25.7 elap: 3.2 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:39:31 2023, MaxMem= 1073741824 cpu: 1.0 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000573 -0.000082 0.000094 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 11:39:32 2023, MaxMem= 1073741824 cpu: 5.8 elap: 0.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28632101492 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28632101492 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=6.19D-04 OVMax= 8.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.14D-06 CP: 1.00D+00 E= -2029.28634229452 Delta-E= -0.000021279606 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634229452 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.15D-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= 0.160 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=8.75D-05 DE=-2.13D-05 OVMax= 1.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 1.10D+00 E= -2029.28634248622 Delta-E= -0.000000191701 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28634248622 IErMin= 3 ErrMin= 5.59D-06 ErrMax= 5.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.593D+00 0.454D+00 Coeff: -0.469D-01 0.593D+00 0.454D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=4.98D-05 DE=-1.92D-07 OVMax= 6.64D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.10D+00 6.58D-01 E= -2029.28634252959 Delta-E= -0.000000043364 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634252959 IErMin= 4 ErrMin= 3.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 5.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.928D-01 0.311D+00 0.605D+00 Coeff: -0.849D-02 0.928D-01 0.311D+00 0.605D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.97D-05 DE=-4.34D-08 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.10D+00 7.62D-01 6.73D-01 E= -2029.28634253916 Delta-E= -0.000000009570 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634253916 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.932D-03 0.132D-02 0.163D+00 0.412D+00 0.425D+00 Coeff: -0.932D-03 0.132D-02 0.163D+00 0.412D+00 0.425D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=8.05D-06 DE=-9.57D-09 OVMax= 1.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.10D+00 7.74D-01 7.26D-01 4.66D-01 E= -2029.28634254143 Delta-E= -0.000000002274 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634254143 IErMin= 6 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.108D-01 0.589D-01 0.171D+00 0.249D+00 0.531D+00 Coeff: 0.450D-03-0.108D-01 0.589D-01 0.171D+00 0.249D+00 0.531D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.61D-06 DE=-2.27D-09 OVMax= 4.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.10D+00 7.77D-01 7.33D-01 5.19D-01 CP: 5.61D-01 E= -2029.28634254152 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634254152 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.774D-02 0.201D-01 0.659D-01 0.119D+00 0.374D+00 Coeff-Com: 0.428D+00 Coeff: 0.432D-03-0.774D-02 0.201D-01 0.659D-01 0.119D+00 0.374D+00 Coeff: 0.428D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=8.96D-07 DE=-9.19D-11 OVMax= 1.79D-06 SCF Done: E(RB3LYP) = -2029.28634254 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0225 KE= 1.984619232990D+03 PE=-1.593147423904D+04 EE= 6.309647386252D+03 Leave Link 502 at Sun Oct 29 11:42:39 2023, MaxMem= 1073741824 cpu: 1490.6 elap: 186.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87644. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:42:41 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:42:41 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:44:16 2023, MaxMem= 1073741824 cpu: 760.2 elap: 95.2 (Enter /opt/g16/l716.exe) Dipole =-1.00320711D+00 1.15963677D+00 2.13308307D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000121128 0.000066996 0.000021470 2 13 -0.000028059 0.000028785 0.000014771 3 6 0.000060830 0.000013684 -0.000025772 4 6 -0.000007840 0.000009189 0.000006859 5 1 0.000003924 -0.000004666 0.000002925 6 6 0.000011047 -0.000017177 -0.000001703 7 1 -0.000000902 0.000000125 -0.000000156 8 6 -0.000014063 0.000000040 -0.000006964 9 1 0.000000916 -0.000000140 0.000004185 10 6 0.000000288 0.000024929 0.000005991 11 6 0.000006176 -0.000004150 -0.000003112 12 1 0.000000537 0.000000759 0.000002712 13 6 -0.000006225 -0.000008956 -0.000002369 14 1 0.000003578 0.000001756 -0.000002663 15 6 -0.000007948 0.000021555 -0.000020837 16 1 0.000005746 0.000000028 0.000002507 17 6 -0.000018573 -0.000007791 -0.000015103 18 6 -0.000005397 -0.000018758 0.000014567 19 6 0.000059106 -0.000028458 0.000028606 20 6 0.000033227 0.000038664 0.000001254 21 6 -0.000009683 -0.000026268 -0.000014025 22 1 -0.000004902 0.000002749 -0.000000780 23 1 -0.000005181 0.000010067 -0.000005689 24 1 0.000003365 0.000002635 0.000002214 25 6 -0.000017495 -0.000014410 -0.000009923 26 1 -0.000002467 0.000000150 0.000001044 27 1 0.000003032 0.000001351 -0.000002466 28 1 0.000003349 0.000004160 0.000002395 29 6 -0.000000601 -0.000012559 0.000005080 30 1 0.000000818 0.000003595 -0.000001486 31 1 0.000008342 0.000003636 -0.000006547 32 1 0.000001891 -0.000002205 -0.000002112 33 6 0.000108827 0.000059846 0.000071412 34 6 -0.000033376 0.000011504 -0.000010797 35 6 0.000003641 -0.000032952 -0.000039278 36 1 -0.000001092 0.000003558 0.000002163 37 6 0.000031546 0.000022023 0.000015384 38 1 -0.000003002 -0.000002481 0.000000926 39 6 -0.000046487 0.000017957 0.000004998 40 1 0.000006623 -0.000004386 -0.000000414 41 6 0.000001537 -0.000055814 -0.000009092 42 6 -0.000019735 -0.000011149 0.000030175 43 1 0.000018338 0.000011111 -0.000024629 44 1 0.000000287 -0.000006317 0.000009828 45 1 -0.000012154 0.000005646 -0.000006802 46 6 -0.000024418 0.000005267 0.000002324 47 1 0.000007397 0.000001706 -0.000004324 48 1 0.000012248 -0.000015576 0.000005206 49 1 0.000008361 -0.000004105 -0.000004641 50 6 -0.000082074 -0.000101288 -0.000001009 51 53 -0.000032256 -0.000020352 0.000014519 52 53 -0.000010711 -0.000017018 0.000001134 53 53 0.000021745 0.000015710 0.000006614 54 53 -0.000002718 -0.000009876 0.000006529 55 7 -0.000114333 -0.000005920 -0.000011958 56 7 -0.000128464 -0.000043073 -0.000041888 57 7 0.000057663 0.000010161 -0.000046995 58 7 -0.000004104 0.000038066 0.000062286 59 6 0.000047597 0.000045205 -0.000022571 60 1 0.000016143 -0.000028403 0.000025664 61 1 -0.000011131 -0.000001214 0.000007274 62 1 0.000003476 -0.000009189 0.000000268 63 6 0.000020404 0.000018830 0.000007503 64 6 -0.000009437 -0.000043339 0.000008434 65 6 -0.000007939 0.000040388 -0.000027727 66 6 0.000017036 0.000017625 -0.000015427 67 1 -0.000004665 -0.000001207 0.000000619 68 6 -0.000017493 0.000012933 0.000009399 69 1 0.000006067 -0.000000604 0.000000802 70 6 -0.000004397 -0.000016558 0.000000386 71 1 0.000000522 0.000003284 0.000000903 72 6 0.000019793 0.000006890 -0.000012364 73 6 -0.000017244 0.000000497 0.000012531 74 1 -0.000022189 0.000016418 -0.000020030 75 1 -0.000001541 -0.000005246 -0.000003832 76 1 -0.000000011 0.000003754 -0.000001346 77 1 0.000009001 -0.000009738 -0.000000672 78 1 -0.000001735 -0.000008731 0.000000900 79 1 -0.000003508 -0.000003159 0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128464 RMS 0.000025730 Leave Link 716 at Sun Oct 29 11:44:16 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060905 RMS 0.000015713 Search for a local minimum. Step number 79 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15713D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -1.40D-06 DEPred=-8.43D-07 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.3345D+00 6.5073D-02 Trust test= 1.66D+00 RLast= 2.17D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00033 0.00118 0.00125 0.00258 0.00291 Eigenvalues --- 0.00346 0.00353 0.00504 0.00614 0.00714 Eigenvalues --- 0.01126 0.01284 0.01483 0.01508 0.01554 Eigenvalues --- 0.01586 0.01591 0.01649 0.01664 0.01753 Eigenvalues --- 0.01766 0.01862 0.01893 0.01922 0.01944 Eigenvalues --- 0.01969 0.02002 0.02018 0.02033 0.02057 Eigenvalues --- 0.02074 0.02088 0.02105 0.02106 0.02107 Eigenvalues --- 0.02131 0.02136 0.02144 0.02153 0.02162 Eigenvalues --- 0.02162 0.02214 0.02261 0.02298 0.02580 Eigenvalues --- 0.02635 0.02702 0.02880 0.03276 0.03789 Eigenvalues --- 0.04284 0.04644 0.05195 0.05243 0.05274 Eigenvalues --- 0.05304 0.05719 0.05772 0.05813 0.05886 Eigenvalues --- 0.05981 0.06241 0.06535 0.07003 0.07079 Eigenvalues --- 0.07172 0.07236 0.07305 0.07340 0.07394 Eigenvalues --- 0.07459 0.07483 0.07773 0.08376 0.08610 Eigenvalues --- 0.08664 0.08864 0.09023 0.09401 0.10812 Eigenvalues --- 0.11878 0.12549 0.14036 0.14226 0.14984 Eigenvalues --- 0.15339 0.15584 0.15764 0.15819 0.15880 Eigenvalues --- 0.15954 0.15976 0.15982 0.15983 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16017 0.16023 0.16026 0.16031 0.16040 Eigenvalues --- 0.16053 0.16060 0.16100 0.16106 0.16119 Eigenvalues --- 0.16152 0.16176 0.16202 0.16332 0.16418 Eigenvalues --- 0.16611 0.16966 0.17292 0.18747 0.18972 Eigenvalues --- 0.19868 0.20344 0.21871 0.22073 0.22095 Eigenvalues --- 0.22203 0.22320 0.23217 0.23457 0.23516 Eigenvalues --- 0.23854 0.24113 0.24207 0.24628 0.24821 Eigenvalues --- 0.24980 0.25126 0.25247 0.25336 0.25705 Eigenvalues --- 0.26342 0.26414 0.27951 0.28681 0.28945 Eigenvalues --- 0.29184 0.29897 0.31757 0.31942 0.32081 Eigenvalues --- 0.32728 0.32866 0.32962 0.33035 0.33159 Eigenvalues --- 0.33207 0.33426 0.33501 0.33553 0.33656 Eigenvalues --- 0.33694 0.33803 0.33833 0.33908 0.33950 Eigenvalues --- 0.33979 0.34006 0.34013 0.34041 0.34046 Eigenvalues --- 0.34076 0.34112 0.34178 0.34413 0.34523 Eigenvalues --- 0.34754 0.34781 0.34815 0.34819 0.34825 Eigenvalues --- 0.34840 0.34947 0.34976 0.34984 0.35013 Eigenvalues --- 0.35056 0.35083 0.35164 0.35493 0.35708 Eigenvalues --- 0.35803 0.36456 0.37712 0.38061 0.39263 Eigenvalues --- 0.39785 0.40298 0.40330 0.40765 0.41015 Eigenvalues --- 0.41476 0.41674 0.42147 0.42327 0.42483 Eigenvalues --- 0.42889 0.43018 0.44116 0.44939 0.45214 Eigenvalues --- 0.45306 0.45457 0.45927 0.46243 0.46454 Eigenvalues --- 0.46505 0.46733 0.49157 0.49855 0.50044 Eigenvalues --- 0.52234 0.61221 0.62032 0.75504 0.87605 Eigenvalues --- 3.84127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.67356771D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.40D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1250724905D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.94D-08 Info= 0 Equed=N FErr= 1.92D-10 BErr= 4.43D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.16D-08 Info= 0 Equed=N FErr= 6.81D-11 BErr= 7.71D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.34D-07 Info= 0 Equed=N FErr= 1.87D-11 BErr= 1.06D-17 Old DIIS coefficients: 3.08450 -2.23248 -0.25116 0.56571 0.25098 Old DIIS coefficients: -0.53299 0.26508 -0.14965 0.00000 0.00000 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.86266 -2.00000 -0.23310 0.52503 0.23293 RFO-DIIS coefs: -0.49465 0.24601 -0.13889 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00329068 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ITry= 1 IFail=0 DXMaxC= 2.13D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75784 -0.00001 -0.00011 -0.00008 -0.00018 4.75766 R2 4.73742 0.00002 0.00001 0.00001 0.00002 4.73744 R3 3.67330 0.00002 -0.00033 0.00013 -0.00020 3.67310 R4 3.59323 0.00000 0.00045 -0.00010 0.00035 3.59358 R5 4.73507 -0.00000 0.00002 0.00005 0.00007 4.73514 R6 4.76009 -0.00000 0.00010 -0.00003 0.00007 4.76016 R7 3.63363 -0.00004 0.00007 -0.00018 -0.00011 3.63352 R8 3.62071 0.00001 0.00002 -0.00000 0.00002 3.62072 R9 2.62019 -0.00000 0.00002 0.00001 0.00003 2.62022 R10 2.71411 0.00003 -0.00010 0.00002 -0.00008 2.71403 R11 2.70200 0.00002 0.00003 -0.00002 0.00001 2.70201 R12 2.04629 0.00001 -0.00001 0.00003 0.00003 2.04632 R13 2.65614 -0.00002 -0.00003 0.00000 -0.00002 2.65612 R14 2.05026 -0.00000 -0.00000 0.00000 -0.00000 2.05025 R15 2.58945 0.00000 0.00004 0.00001 0.00005 2.58951 R16 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R17 2.68074 -0.00001 -0.00005 0.00002 -0.00003 2.68071 R18 2.67966 -0.00001 0.00002 -0.00001 0.00001 2.67967 R19 2.73339 0.00002 -0.00002 0.00000 -0.00002 2.73337 R20 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R21 2.59029 -0.00000 -0.00001 0.00001 0.00000 2.59029 R22 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R23 2.65732 -0.00001 0.00005 -0.00001 0.00004 2.65736 R24 2.04809 -0.00001 0.00003 -0.00002 0.00001 2.04809 R25 2.61850 0.00001 -0.00006 0.00004 -0.00002 2.61848 R26 2.71170 0.00001 -0.00002 0.00001 -0.00000 2.71169 R27 2.69461 -0.00001 0.00004 -0.00001 0.00003 2.69464 R28 2.91001 0.00004 -0.00007 0.00005 -0.00002 2.90999 R29 2.58260 0.00004 -0.00003 0.00008 0.00004 2.58264 R30 2.53453 0.00000 0.00001 -0.00006 -0.00005 2.53448 R31 2.92367 0.00002 0.00003 -0.00002 0.00001 2.92368 R32 2.92037 -0.00002 -0.00008 -0.00003 -0.00011 2.92026 R33 2.91368 -0.00001 -0.00003 -0.00002 -0.00005 2.91362 R34 2.05872 0.00000 -0.00002 0.00001 -0.00001 2.05871 R35 2.05583 -0.00001 -0.00002 -0.00001 -0.00002 2.05580 R36 2.06650 -0.00000 -0.00000 0.00001 0.00000 2.06651 R37 2.06812 -0.00000 0.00000 -0.00000 0.00000 2.06812 R38 2.06231 -0.00000 0.00003 -0.00000 0.00003 2.06234 R39 2.06262 0.00001 0.00002 0.00003 0.00005 2.06266 R40 2.05771 0.00000 0.00001 0.00001 0.00002 2.05773 R41 2.06235 -0.00001 0.00003 0.00000 0.00003 2.06238 R42 2.06583 0.00000 -0.00001 0.00001 0.00000 2.06583 R43 2.66464 -0.00004 0.00013 -0.00004 0.00009 2.66473 R44 2.65818 0.00006 0.00001 0.00005 0.00006 2.65824 R45 2.69366 0.00002 -0.00009 -0.00000 -0.00010 2.69356 R46 2.64102 0.00002 -0.00008 0.00002 -0.00006 2.64096 R47 2.85063 -0.00000 -0.00005 -0.00000 -0.00005 2.85058 R48 2.05247 -0.00000 -0.00001 -0.00000 -0.00001 2.05246 R49 2.63286 -0.00003 0.00005 -0.00001 0.00005 2.63291 R50 2.05161 -0.00000 -0.00000 0.00000 -0.00000 2.05160 R51 2.62841 0.00002 -0.00008 0.00002 -0.00006 2.62836 R52 2.05313 0.00000 0.00001 0.00001 0.00001 2.05314 R53 2.64478 -0.00002 0.00006 -0.00001 0.00005 2.64483 R54 2.84794 -0.00000 0.00004 0.00005 0.00009 2.84803 R55 2.06236 0.00001 0.00013 0.00002 0.00015 2.06252 R56 2.06501 -0.00000 -0.00003 -0.00000 -0.00003 2.06498 R57 2.07020 -0.00001 -0.00005 -0.00001 -0.00005 2.07014 R58 2.06704 0.00000 0.00006 0.00002 0.00007 2.06711 R59 2.05660 -0.00002 -0.00006 -0.00002 -0.00008 2.05652 R60 2.06843 -0.00000 -0.00003 0.00002 -0.00001 2.06842 R61 2.54778 0.00006 0.00015 0.00006 0.00021 2.54800 R62 2.52858 -0.00005 -0.00014 0.00002 -0.00012 2.52846 R63 2.82136 0.00002 0.00003 0.00000 0.00003 2.82139 R64 2.68280 -0.00003 0.00006 -0.00003 0.00003 2.68283 R65 2.06709 -0.00003 0.00004 -0.00002 0.00002 2.06711 R66 2.06328 -0.00001 0.00000 -0.00001 -0.00000 2.06328 R67 2.05572 0.00001 0.00001 0.00003 0.00004 2.05576 R68 2.66650 0.00000 0.00005 -0.00001 0.00004 2.66654 R69 2.66549 0.00001 -0.00014 0.00002 -0.00012 2.66537 R70 2.84378 0.00001 0.00003 -0.00000 0.00002 2.84380 R71 2.63639 -0.00002 -0.00004 0.00002 -0.00003 2.63637 R72 2.06486 0.00001 0.00001 0.00002 0.00003 2.06489 R73 2.05756 -0.00001 0.00007 -0.00001 0.00006 2.05762 R74 2.07168 -0.00000 -0.00004 0.00001 -0.00003 2.07165 R75 2.05234 0.00000 -0.00001 0.00001 0.00000 2.05235 R76 2.63360 0.00001 0.00005 -0.00000 0.00005 2.63365 R77 2.05151 -0.00000 -0.00000 0.00001 0.00000 2.05151 R78 2.62575 -0.00000 -0.00003 0.00000 -0.00003 2.62572 R79 2.05313 0.00000 -0.00000 0.00000 0.00000 2.05314 R80 2.64757 0.00001 0.00005 0.00001 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0.29408 D139 -1.78043 -0.00002 -0.00697 -0.00152 -0.00849 -1.78892 D140 3.13964 -0.00000 0.00018 0.00002 0.00020 3.13984 D141 -0.01639 -0.00000 0.00012 -0.00001 0.00011 -0.01629 D142 -0.01663 0.00000 0.00005 0.00002 0.00007 -0.01656 D143 3.11053 -0.00000 -0.00001 -0.00001 -0.00002 3.11050 D144 -3.11829 0.00000 0.00002 -0.00001 0.00001 -3.11828 D145 0.02198 -0.00000 -0.00005 -0.00005 -0.00010 0.02189 D146 0.00886 0.00000 -0.00004 -0.00004 -0.00008 0.00878 D147 -3.13406 -0.00000 -0.00011 -0.00008 -0.00019 -3.13425 D148 0.02074 0.00000 -0.00014 0.00008 -0.00007 0.02067 D149 -3.11459 0.00000 -0.00064 -0.00002 -0.00066 -3.11525 D150 -3.12216 0.00000 -0.00021 0.00004 -0.00017 -3.12233 D151 0.02570 0.00000 -0.00071 -0.00005 -0.00076 0.02493 D152 2.31947 -0.00000 -0.00828 -0.00103 -0.00931 2.31016 D153 0.20964 -0.00001 -0.00814 -0.00100 -0.00914 0.20050 D154 -1.88037 -0.00001 -0.00835 -0.00102 -0.00937 -1.88974 D155 -0.82866 -0.00000 -0.00776 -0.00093 -0.00869 -0.83736 D156 -2.93850 -0.00001 -0.00763 -0.00090 -0.00852 -2.94702 D157 1.25469 -0.00001 -0.00783 -0.00092 -0.00875 1.24593 D158 0.13710 -0.00000 0.00020 -0.00020 0.00000 0.13710 D159 2.76862 -0.00002 -0.00149 0.00030 -0.00119 2.76744 D160 -2.96538 -0.00002 0.00015 -0.00032 -0.00016 -2.96555 D161 -0.33385 -0.00004 -0.00154 0.00018 -0.00135 -0.33521 D162 -0.13757 0.00000 -0.00020 0.00021 0.00000 -0.13757 D163 -3.03215 -0.00001 -0.00196 0.00025 -0.00171 -3.03387 D164 2.96287 0.00003 -0.00016 0.00033 0.00017 2.96304 D165 0.06828 0.00002 -0.00192 0.00037 -0.00154 0.06674 D166 1.22985 0.00003 0.00222 0.00052 0.00274 1.23258 D167 -0.80450 0.00001 0.00223 0.00050 0.00273 -0.80177 D168 -2.93455 0.00002 0.00204 0.00047 0.00251 -2.93204 D169 -1.86592 0.00000 0.00216 0.00038 0.00255 -1.86337 D170 2.38293 -0.00002 0.00218 0.00036 0.00254 2.38546 D171 0.25287 -0.00000 0.00199 0.00034 0.00232 0.25519 D172 1.30038 0.00001 -0.00068 -0.00028 -0.00096 1.29942 D173 -1.76620 0.00002 -0.00098 -0.00016 -0.00114 -1.76734 D174 -2.24196 0.00003 0.00192 -0.00032 0.00160 -2.24035 D175 0.97465 0.00004 0.00162 -0.00020 0.00142 0.97607 D176 -0.05892 -0.00001 0.00015 -0.00009 0.00006 -0.05885 D177 3.11987 -0.00001 -0.00025 0.00001 -0.00024 3.11963 D178 3.00774 -0.00002 0.00045 -0.00021 0.00024 3.00798 D179 -0.09666 -0.00002 0.00005 -0.00012 -0.00007 -0.09672 D180 -3.12248 0.00001 0.00026 -0.00001 0.00025 -3.12223 D181 0.07086 0.00003 0.00008 0.00020 0.00027 0.07113 D182 0.09636 0.00002 -0.00004 0.00011 0.00006 0.09643 D183 -2.99349 0.00004 -0.00023 0.00032 0.00009 -2.99340 D184 2.81328 0.00000 -0.00050 0.00014 -0.00037 2.81291 D185 0.70477 0.00000 -0.00038 0.00010 -0.00027 0.70450 D186 -1.38553 -0.00000 -0.00037 0.00004 -0.00033 -1.38586 D187 -0.36609 -0.00000 -0.00010 0.00005 -0.00006 -0.36614 D188 -2.47460 -0.00000 0.00003 0.00001 0.00004 -2.47456 D189 1.71830 -0.00000 0.00003 -0.00005 -0.00002 1.71827 D190 -3.11565 0.00000 0.00006 -0.00002 0.00004 -3.11561 D191 0.03029 0.00000 -0.00006 0.00006 0.00000 0.03029 D192 0.06276 0.00001 -0.00033 0.00007 -0.00026 0.06250 D193 -3.07448 0.00001 -0.00045 0.00015 -0.00030 -3.07478 D194 -3.13671 0.00000 -0.00003 0.00002 -0.00000 -3.13671 D195 0.03438 0.00001 0.00005 0.00001 0.00006 0.03444 D196 0.00929 0.00000 -0.00014 0.00010 -0.00004 0.00924 D197 -3.10281 0.00001 -0.00007 0.00009 0.00002 -3.10279 D198 3.08516 -0.00001 0.00003 -0.00007 -0.00004 3.08512 D199 -0.03437 -0.00001 -0.00004 -0.00003 -0.00007 -0.03443 D200 -0.02694 -0.00000 0.00010 -0.00008 0.00002 -0.02692 D201 3.13671 -0.00000 0.00003 -0.00004 -0.00000 3.13671 D202 -0.03021 -0.00001 0.00004 -0.00003 0.00001 -0.03021 D203 3.06200 -0.00002 0.00021 -0.00024 -0.00002 3.06198 D204 3.13316 -0.00000 -0.00003 0.00001 -0.00002 3.13314 D205 -0.05781 -0.00002 0.00015 -0.00020 -0.00005 -0.05786 D206 -1.73358 -0.00001 -0.00039 -0.00004 -0.00043 -1.73400 D207 2.47725 -0.00002 -0.00042 -0.00002 -0.00045 2.47680 D208 0.39743 -0.00000 -0.00043 -0.00003 -0.00045 0.39697 D209 1.45996 0.00001 -0.00057 0.00017 -0.00040 1.45956 D210 -0.61241 0.00000 -0.00061 0.00019 -0.00042 -0.61282 D211 -2.69222 0.00002 -0.00061 0.00019 -0.00043 -2.69265 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.021251 0.001800 NO RMS Displacement 0.003291 0.001200 NO Predicted change in Energy=-6.799404D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:44:16 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.07D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.280515 -0.186788 -0.930314 2 13 0 2.795751 0.099647 0.783224 3 6 0 -1.209472 2.553193 -0.157924 4 6 0 -2.386063 3.286191 -0.187919 5 1 0 -3.318994 2.763924 -0.016242 6 6 0 -2.414097 4.666588 -0.451188 7 1 0 -3.362223 5.193951 -0.458719 8 6 0 -1.237312 5.319914 -0.708255 9 1 0 -1.223998 6.385432 -0.915941 10 6 0 -0.004879 4.617504 -0.717017 11 6 0 1.182569 5.344425 -0.985977 12 1 0 1.099399 6.408714 -1.184175 13 6 0 2.403101 4.720600 -0.991380 14 1 0 3.314489 5.273292 -1.194310 15 6 0 2.467949 3.339925 -0.732578 16 1 0 3.429265 2.839433 -0.735992 17 6 0 1.338371 2.583738 -0.463822 18 6 0 0.041357 3.197397 -0.446209 19 6 0 -2.018181 0.728393 1.232513 20 6 0 -1.910931 1.366740 2.629764 21 6 0 -1.706725 0.278371 3.710236 22 1 0 -0.828914 -0.333331 3.505033 23 1 0 -2.575465 -0.367342 3.819048 24 1 0 -1.541107 0.783829 4.665710 25 6 0 -3.218896 2.118058 2.965624 26 1 0 -3.110894 2.569931 3.956515 27 1 0 -4.071543 1.437809 3.001420 28 1 0 -3.425921 2.918214 2.252676 29 6 0 -0.718529 2.339873 2.721478 30 1 0 -0.893275 3.270151 2.183184 31 1 0 0.197935 1.882893 2.344197 32 1 0 -0.557987 2.589033 3.773720 33 6 0 -3.514249 -1.245546 1.704182 34 6 0 -4.905469 -1.040571 1.808669 35 6 0 -5.654249 -1.944650 2.567006 36 1 0 -6.724195 -1.786985 2.667017 37 6 0 -5.050899 -3.043712 3.174665 38 1 0 -5.646363 -3.735961 3.761925 39 6 0 -3.686666 -3.260166 3.011808 40 1 0 -3.215108 -4.127503 3.465448 41 6 0 -2.896613 -2.377295 2.266698 42 6 0 -5.596788 0.078813 1.070754 43 1 0 -5.061575 1.027413 1.141039 44 1 0 -6.608241 0.227846 1.456543 45 1 0 -5.678343 -0.152556 0.003103 46 6 0 -1.429120 -2.670925 2.088846 47 1 0 -0.959878 -2.923776 3.044055 48 1 0 -0.881882 -1.831495 1.664343 49 1 0 -1.290161 -3.521776 1.414453 50 6 0 1.615404 0.297902 -1.215930 51 53 0 -3.877285 0.875650 -2.561289 52 53 0 -1.285511 -2.296031 -1.850006 53 53 0 2.100534 -0.734657 3.041381 54 53 0 5.214617 0.793551 0.670219 55 7 0 -1.349809 1.157746 0.120429 56 7 0 -2.763867 -0.336508 0.902771 57 7 0 1.574499 1.199774 -0.214440 58 7 0 2.285738 -0.794788 -0.832617 59 6 0 1.024467 0.560308 -2.561676 60 1 0 1.634789 1.306812 -3.078185 61 1 0 0.027773 0.991729 -2.449450 62 1 0 0.971594 -0.350082 -3.154839 63 6 0 2.642825 -1.903843 -1.643793 64 6 0 2.303878 -3.194575 -1.185268 65 6 0 1.653675 -3.398413 0.156497 66 6 0 2.624235 -4.292898 -1.983626 67 1 0 2.343205 -5.286036 -1.645671 68 6 0 3.297512 -4.130978 -3.193082 69 1 0 3.535709 -4.995237 -3.805356 70 6 0 3.693259 -2.860711 -3.593631 71 1 0 4.264341 -2.733058 -4.509049 72 6 0 3.393575 -1.728379 -2.824879 73 6 0 3.942057 -0.390954 -3.262473 74 1 0 3.316165 0.085310 -4.025304 75 1 0 4.933411 -0.525795 -3.702882 76 1 0 4.049127 0.303699 -2.426903 77 1 0 1.169993 -4.376847 0.208402 78 1 0 0.903254 -2.637215 0.363920 79 1 0 2.396276 -3.352232 0.961615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544900 0.0337555 0.0329570 Leave Link 202 at Sun Oct 29 11:44:17 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.1784541129 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647855202 Hartrees. Nuclear repulsion after empirical dispersion term = 5607.9136685927 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:44:17 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30021 LenP2D= 87644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 776 779 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:44:20 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:44:20 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 -0.000026 0.000225 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97836879581 Leave Link 401 at Sun Oct 29 11:44:29 2023, MaxMem= 1073741824 cpu: 69.1 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28612272470 DIIS: error= 3.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28612272470 IErMin= 1 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=8.31D-03 OVMax= 1.48D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2029.28609383205 Delta-E= 0.000028892656 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28612272470 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 6.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.104D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.42D-04 DE= 2.89D-05 OVMax= 1.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28631103558 Delta-E= -0.000217203530 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28631103558 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.42D-04 DE=-2.17D-04 OVMax= 9.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28634387565 Delta-E= -0.000032840071 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634387565 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 3.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-03 0.999D+00 Coeff: 0.792D-03 0.999D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=2.42D-04 DE=-3.28D-05 OVMax= 3.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.01D+00 E= -2029.28634299072 Delta-E= 0.000000884924 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28634387565 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.703D+00 0.303D+00 Coeff: -0.583D-02 0.703D+00 0.303D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.81D-04 DE= 8.85D-07 OVMax= 2.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 1.00D+00 1.01D+00 3.41D-01 E= -2029.28634408087 Delta-E= -0.000001090148 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634408087 IErMin= 4 ErrMin= 3.20D-06 ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.427D+00 0.194D+00 0.383D+00 Coeff: -0.375D-02 0.427D+00 0.194D+00 0.383D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=1.56D-05 DE=-1.09D-06 OVMax= 4.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.01D+00 3.56D-01 7.66D-01 E= -2029.28634409455 Delta-E= -0.000000013678 Rises=F Damp=F DIIS: error= 9.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634409455 IErMin= 5 ErrMin= 9.81D-07 ErrMax= 9.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.162D+00 0.747D-01 0.212D+00 0.552D+00 Coeff: -0.146D-02 0.162D+00 0.747D-01 0.212D+00 0.552D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=4.76D-06 DE=-1.37D-08 OVMax= 1.18D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.01D+00 3.54D-01 7.89D-01 8.48D-01 E= -2029.28634409504 Delta-E= -0.000000000493 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634409504 IErMin= 6 ErrMin= 4.73D-07 ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 6.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.241D-01 0.117D-01 0.684D-01 0.396D+00 0.500D+00 Coeff: -0.235D-03 0.241D-01 0.117D-01 0.684D-01 0.396D+00 0.500D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.79D-06 DE=-4.93D-10 OVMax= 4.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.01D+00 3.54D-01 7.96D-01 8.88D-01 CP: 6.46D-01 E= -2029.28634409533 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634409533 IErMin= 7 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.322D-02-0.977D-03 0.198D-01 0.196D+00 0.316D+00 Coeff-Com: 0.472D+00 Coeff: 0.169D-04-0.322D-02-0.977D-03 0.198D-01 0.196D+00 0.316D+00 Coeff: 0.472D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.43D-09 MaxDP=6.06D-07 DE=-2.87D-10 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2029.28634410 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0225 KE= 1.984618865222D+03 PE=-1.593145853020D+04 EE= 6.309639652289D+03 Leave Link 502 at Sun Oct 29 11:47:45 2023, MaxMem= 1073741824 cpu: 1565.9 elap: 196.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30021 LenP2D= 87644. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:47:47 2023, MaxMem= 1073741824 cpu: 16.7 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:47:47 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:49:23 2023, MaxMem= 1073741824 cpu: 762.3 elap: 95.4 (Enter /opt/g16/l716.exe) Dipole =-1.00655404D+00 1.15824442D+00 2.13962813D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000097431 0.000030649 -0.000006313 2 13 -0.000036175 -0.000004261 -0.000002568 3 6 0.000057896 0.000006377 -0.000007222 4 6 -0.000019515 0.000002554 0.000004268 5 1 0.000006104 -0.000001496 -0.000003842 6 6 0.000002283 -0.000007728 0.000000905 7 1 0.000000096 0.000000429 -0.000000829 8 6 -0.000000281 0.000003008 -0.000007362 9 1 0.000001599 -0.000000933 0.000004243 10 6 -0.000005795 0.000011236 0.000001830 11 6 0.000013069 -0.000002640 -0.000001589 12 1 -0.000000664 0.000000266 0.000001606 13 6 -0.000009618 -0.000016260 -0.000001926 14 1 0.000003947 0.000002979 -0.000001232 15 6 -0.000006052 0.000023768 -0.000016356 16 1 0.000007676 -0.000003864 0.000003183 17 6 0.000015706 -0.000014032 -0.000003867 18 6 -0.000011964 -0.000012608 0.000011940 19 6 0.000051746 -0.000047057 0.000012944 20 6 0.000030646 0.000024120 -0.000001029 21 6 -0.000007902 -0.000014114 0.000000495 22 1 0.000004251 -0.000002065 -0.000001344 23 1 0.000003820 0.000006649 -0.000001017 24 1 -0.000003806 -0.000001355 0.000000157 25 6 -0.000001891 -0.000004427 -0.000006166 26 1 -0.000005151 -0.000004345 0.000000853 27 1 0.000001945 0.000005793 0.000002142 28 1 -0.000000457 -0.000000157 0.000001483 29 6 -0.000006988 0.000002257 0.000010452 30 1 0.000004710 -0.000001848 -0.000004653 31 1 0.000011211 0.000004997 -0.000007219 32 1 0.000000499 0.000000116 -0.000003664 33 6 0.000100908 0.000013751 0.000027691 34 6 -0.000032683 -0.000002148 -0.000007401 35 6 0.000001157 -0.000025824 -0.000031421 36 1 -0.000001524 0.000002620 0.000001513 37 6 0.000025479 0.000017139 0.000009860 38 1 -0.000002399 -0.000002285 -0.000000493 39 6 -0.000041467 0.000007340 0.000005201 40 1 0.000009467 -0.000004521 0.000000647 41 6 -0.000006392 -0.000014142 0.000004362 42 6 -0.000024728 0.000004301 0.000017682 43 1 0.000015487 0.000007599 -0.000018317 44 1 0.000001139 -0.000006540 0.000009751 45 1 -0.000010645 0.000001766 -0.000004908 46 6 -0.000018296 -0.000012302 -0.000004685 47 1 0.000008586 0.000001463 0.000000547 48 1 0.000003183 0.000001253 0.000004611 49 1 0.000016729 0.000004425 -0.000004505 50 6 -0.000025725 -0.000048930 -0.000037394 51 53 -0.000023466 -0.000026698 0.000021157 52 53 -0.000003437 -0.000003979 0.000028451 53 53 0.000032036 0.000013202 0.000011968 54 53 0.000005624 0.000005240 0.000018601 55 7 -0.000090001 0.000019769 -0.000040177 56 7 -0.000116914 0.000005838 0.000002222 57 7 -0.000046269 0.000019761 -0.000028148 58 7 0.000019011 0.000005485 0.000084898 59 6 0.000022124 0.000042305 -0.000029263 60 1 0.000018421 -0.000027239 0.000022916 61 1 -0.000011156 -0.000007418 0.000011564 62 1 -0.000003427 -0.000004335 -0.000000856 63 6 0.000038530 -0.000000003 -0.000025414 64 6 0.000005133 -0.000027866 0.000021944 65 6 -0.000002862 0.000039070 -0.000026446 66 6 0.000006868 0.000012631 -0.000007521 67 1 -0.000005249 -0.000001112 0.000004183 68 6 -0.000015898 0.000003273 -0.000003704 69 1 0.000009842 -0.000002457 -0.000000577 70 6 -0.000001254 0.000004007 -0.000008352 71 1 0.000001544 0.000003583 0.000000869 72 6 -0.000006992 -0.000002137 0.000005058 73 6 -0.000004313 0.000003241 0.000010626 74 1 -0.000024088 0.000020865 -0.000020435 75 1 -0.000001978 -0.000002886 0.000001730 76 1 0.000001709 0.000002661 0.000003416 77 1 0.000001801 -0.000000669 -0.000002272 78 1 -0.000019509 -0.000021726 -0.000002118 79 1 -0.000002483 -0.000003376 -0.000005363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116914 RMS 0.000020902 Leave Link 716 at Sun Oct 29 11:49:23 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060039 RMS 0.000015401 Search for a local minimum. Step number 80 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15401D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -1.55D-06 DEPred=-6.80D-07 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 1.3345D+00 9.9647D-02 Trust test= 2.29D+00 RLast= 3.32D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00035 0.00097 0.00125 0.00248 0.00288 Eigenvalues --- 0.00340 0.00387 0.00505 0.00550 0.00713 Eigenvalues --- 0.01024 0.01195 0.01477 0.01507 0.01554 Eigenvalues --- 0.01586 0.01593 0.01630 0.01664 0.01740 Eigenvalues --- 0.01765 0.01856 0.01884 0.01904 0.01941 Eigenvalues --- 0.01970 0.02001 0.02019 0.02033 0.02052 Eigenvalues --- 0.02070 0.02088 0.02105 0.02106 0.02107 Eigenvalues --- 0.02130 0.02135 0.02143 0.02153 0.02162 Eigenvalues --- 0.02164 0.02212 0.02256 0.02291 0.02366 Eigenvalues --- 0.02530 0.02732 0.02832 0.03250 0.03753 Eigenvalues --- 0.04247 0.04607 0.05217 0.05250 0.05270 Eigenvalues --- 0.05304 0.05723 0.05774 0.05808 0.05819 Eigenvalues --- 0.06140 0.06214 0.06643 0.07011 0.07069 Eigenvalues --- 0.07177 0.07238 0.07306 0.07338 0.07387 Eigenvalues --- 0.07458 0.07480 0.07755 0.08336 0.08401 Eigenvalues --- 0.08611 0.08874 0.09034 0.09590 0.10831 Eigenvalues --- 0.11906 0.12561 0.14060 0.14321 0.14963 Eigenvalues --- 0.15324 0.15498 0.15791 0.15817 0.15906 Eigenvalues --- 0.15956 0.15977 0.15979 0.15987 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16014 Eigenvalues --- 0.16018 0.16022 0.16026 0.16032 0.16040 Eigenvalues --- 0.16055 0.16061 0.16101 0.16114 0.16121 Eigenvalues --- 0.16154 0.16192 0.16219 0.16335 0.16431 Eigenvalues --- 0.16539 0.17097 0.17352 0.18656 0.19021 Eigenvalues --- 0.19673 0.20235 0.21855 0.22071 0.22091 Eigenvalues --- 0.22199 0.22275 0.23232 0.23456 0.23512 Eigenvalues --- 0.23885 0.24071 0.24236 0.24681 0.24831 Eigenvalues --- 0.25010 0.25115 0.25301 0.25383 0.25819 Eigenvalues --- 0.26317 0.26785 0.27852 0.28697 0.28948 Eigenvalues --- 0.29113 0.29881 0.31788 0.31943 0.32082 Eigenvalues --- 0.32766 0.32868 0.32964 0.33036 0.33159 Eigenvalues --- 0.33227 0.33429 0.33504 0.33546 0.33655 Eigenvalues --- 0.33704 0.33790 0.33834 0.33910 0.33950 Eigenvalues --- 0.33979 0.34006 0.34012 0.34042 0.34048 Eigenvalues --- 0.34075 0.34115 0.34181 0.34366 0.34522 Eigenvalues --- 0.34748 0.34765 0.34815 0.34819 0.34825 Eigenvalues --- 0.34842 0.34945 0.34976 0.34986 0.35016 Eigenvalues --- 0.35057 0.35086 0.35199 0.35452 0.35620 Eigenvalues --- 0.35791 0.36451 0.37680 0.38081 0.39281 Eigenvalues --- 0.39763 0.40177 0.40329 0.40763 0.41194 Eigenvalues --- 0.41443 0.41665 0.42148 0.42344 0.42562 Eigenvalues --- 0.42876 0.43127 0.44112 0.44962 0.45228 Eigenvalues --- 0.45319 0.45495 0.45946 0.46232 0.46319 Eigenvalues --- 0.46524 0.46673 0.48689 0.49847 0.50025 Eigenvalues --- 0.52267 0.60634 0.61944 0.75812 0.88317 Eigenvalues --- 3.90642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.33063698D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.55D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1163934700D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.00D-08 Info= 0 Equed=N FErr= 1.24D-10 BErr= 6.30D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.90D-08 Info= 0 Equed=N FErr= 7.50D-11 BErr= 4.18D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.11D-07 Info= 0 Equed=N FErr= 4.02D-11 BErr= 7.35D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12377 -0.64597 -0.86707 -0.06735 0.96767 RFO-DIIS coefs: -0.67950 0.30683 -0.13838 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00389961 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 2.62D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75766 -0.00001 -0.00023 0.00007 -0.00015 4.75750 R2 4.73744 0.00002 0.00017 -0.00003 0.00014 4.73758 R3 3.67310 0.00004 0.00005 0.00021 0.00026 3.67335 R4 3.59358 -0.00001 0.00017 -0.00013 0.00003 3.59362 R5 4.73514 0.00000 0.00007 -0.00003 0.00004 4.73518 R6 4.76016 -0.00001 -0.00005 -0.00004 -0.00009 4.76006 R7 3.63352 -0.00004 -0.00060 -0.00001 -0.00061 3.63291 R8 3.62072 -0.00001 0.00006 -0.00001 0.00005 3.62077 R9 2.62022 -0.00001 0.00001 -0.00001 0.00000 2.62022 R10 2.71403 0.00004 -0.00004 0.00001 -0.00003 2.71400 R11 2.70201 0.00000 -0.00000 0.00001 0.00000 2.70201 R12 2.04632 0.00000 0.00003 -0.00000 0.00003 2.04635 R13 2.65612 -0.00002 -0.00004 0.00001 -0.00002 2.65610 R14 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 R15 2.58951 -0.00001 0.00005 -0.00002 0.00003 2.58954 R16 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R17 2.68071 -0.00000 -0.00002 0.00003 0.00001 2.68072 R18 2.67967 -0.00001 -0.00001 -0.00000 -0.00001 2.67967 R19 2.73337 0.00003 0.00001 -0.00001 0.00000 2.73337 R20 2.05182 0.00000 0.00000 -0.00000 -0.00000 2.05182 R21 2.59029 -0.00001 0.00003 0.00001 0.00004 2.59033 R22 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R23 2.65736 -0.00002 0.00000 -0.00002 -0.00002 2.65735 R24 2.04809 -0.00001 0.00003 -0.00001 0.00002 2.04811 R25 2.61848 0.00001 0.00001 -0.00001 -0.00000 2.61848 R26 2.71169 0.00003 -0.00000 -0.00001 -0.00001 2.71169 R27 2.69464 -0.00000 -0.00007 -0.00004 -0.00011 2.69453 R28 2.90999 0.00002 0.00005 0.00002 0.00008 2.91007 R29 2.58264 0.00003 0.00014 0.00002 0.00016 2.58280 R30 2.53448 -0.00002 -0.00017 0.00001 -0.00016 2.53432 R31 2.92368 0.00001 0.00006 -0.00003 0.00003 2.92372 R32 2.92026 -0.00001 -0.00011 0.00001 -0.00011 2.92015 R33 2.91362 0.00000 -0.00006 0.00002 -0.00003 2.91359 R34 2.05871 -0.00000 -0.00001 -0.00003 -0.00004 2.05867 R35 2.05580 -0.00000 -0.00003 0.00004 0.00001 2.05581 R36 2.06651 -0.00000 0.00001 -0.00001 -0.00000 2.06650 R37 2.06812 -0.00000 -0.00001 -0.00000 -0.00001 2.06811 R38 2.06234 -0.00000 0.00002 -0.00002 0.00000 2.06234 R39 2.06266 0.00000 0.00005 -0.00001 0.00004 2.06270 R40 2.05773 -0.00000 0.00001 -0.00000 0.00000 2.05773 R41 2.06238 -0.00001 0.00001 -0.00002 -0.00000 2.06238 R42 2.06583 0.00000 0.00002 -0.00000 0.00002 2.06585 R43 2.66473 -0.00005 -0.00005 0.00001 -0.00005 2.66468 R44 2.65824 0.00002 0.00015 -0.00010 0.00005 2.65830 R45 2.69356 0.00003 -0.00008 0.00006 -0.00002 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0.00077 -1.01374 D105 3.12581 0.00000 0.00110 -0.00037 0.00073 3.12654 D106 -0.98326 0.00000 0.00140 -0.00049 0.00091 -0.98235 D107 -3.04863 0.00000 0.00138 -0.00048 0.00091 -3.04772 D108 1.09169 -0.00000 0.00134 -0.00047 0.00087 1.09256 D109 1.27723 0.00001 0.00005 -0.00010 -0.00004 1.27719 D110 -0.86163 0.00000 -0.00008 -0.00010 -0.00019 -0.86182 D111 -2.92708 0.00000 0.00006 -0.00013 -0.00007 -2.92715 D112 -2.88653 0.00000 -0.00045 -0.00006 -0.00051 -2.88704 D113 1.25779 -0.00000 -0.00059 -0.00007 -0.00066 1.25713 D114 -0.80766 -0.00000 -0.00044 -0.00009 -0.00054 -0.80820 D115 -0.85138 0.00000 -0.00041 -0.00006 -0.00048 -0.85185 D116 -2.99025 -0.00000 -0.00055 -0.00007 -0.00062 -2.99087 D117 1.22749 -0.00000 -0.00040 -0.00010 -0.00050 1.22699 D118 0.07556 0.00000 -0.00028 0.00033 0.00005 0.07561 D119 -3.01182 -0.00000 -0.00057 0.00042 -0.00015 -3.01197 D120 3.11616 0.00000 -0.00050 0.00000 -0.00050 3.11566 D121 0.02878 -0.00000 -0.00079 0.00009 -0.00070 0.02808 D122 -0.07015 -0.00000 0.00031 -0.00028 0.00003 -0.07013 D123 3.06558 -0.00000 0.00085 -0.00044 0.00040 3.06598 D124 -3.10823 0.00000 0.00054 0.00006 0.00060 -3.10762 D125 0.02751 0.00000 0.00108 -0.00010 0.00098 0.02849 D126 -1.52261 0.00001 0.00113 0.00029 0.00142 -1.52118 D127 1.73042 -0.00002 0.00032 0.00017 0.00049 1.73090 D128 1.51896 0.00001 0.00091 -0.00004 0.00087 1.51983 D129 -1.51120 -0.00002 0.00010 -0.00016 -0.00006 -1.51127 D130 3.12475 -0.00000 0.00009 0.00001 0.00010 3.12485 D131 -0.03148 -0.00000 0.00005 -0.00011 -0.00006 -0.03154 D132 -0.07016 -0.00000 0.00035 -0.00007 0.00028 -0.06988 D133 3.05679 -0.00000 0.00031 -0.00020 0.00011 3.05691 D134 -0.78303 -0.00002 -0.00928 -0.00071 -0.00999 -0.79303 D135 -2.90260 -0.00001 -0.00875 -0.00073 -0.00948 -2.91208 D136 1.29758 -0.00001 -0.00894 -0.00071 -0.00965 1.28793 D137 2.41365 -0.00002 -0.00956 -0.00063 -0.01019 2.40346 D138 0.29408 -0.00001 -0.00903 -0.00064 -0.00967 0.28441 D139 -1.78892 -0.00001 -0.00922 -0.00062 -0.00984 -1.79876 D140 3.13984 -0.00000 0.00012 0.00009 0.00021 3.14004 D141 -0.01629 -0.00000 0.00016 -0.00016 0.00000 -0.01629 D142 -0.01656 0.00000 0.00007 -0.00003 0.00004 -0.01652 D143 3.11050 -0.00000 0.00011 -0.00028 -0.00017 3.11034 D144 -3.11828 0.00000 -0.00011 0.00026 0.00015 -3.11813 D145 0.02189 0.00000 -0.00014 0.00021 0.00008 0.02196 D146 0.00878 0.00000 -0.00007 0.00001 -0.00006 0.00872 D147 -3.13425 0.00000 -0.00010 -0.00003 -0.00013 -3.13437 D148 0.02067 -0.00000 -0.00009 0.00000 -0.00009 0.02058 D149 -3.11525 0.00000 -0.00062 0.00016 -0.00046 -3.11571 D150 -3.12233 -0.00000 -0.00012 -0.00004 -0.00016 -3.12249 D151 0.02493 0.00000 -0.00065 0.00012 -0.00053 0.02440 D152 2.31016 0.00000 -0.00637 0.00006 -0.00631 2.30385 D153 0.20050 -0.00000 -0.00624 -0.00000 -0.00625 0.19425 D154 -1.88974 -0.00000 -0.00644 0.00006 -0.00638 -1.89612 D155 -0.83736 0.00000 -0.00582 -0.00011 -0.00593 -0.84329 D156 -2.94702 -0.00000 -0.00570 -0.00017 -0.00587 -2.95289 D157 1.24593 -0.00000 -0.00589 -0.00011 -0.00600 1.23993 D158 0.13710 -0.00000 -0.00018 -0.00019 -0.00037 0.13673 D159 2.76744 -0.00002 -0.00065 0.00079 0.00014 2.76758 D160 -2.96555 -0.00001 -0.00049 0.00022 -0.00027 -2.96581 D161 -0.33521 -0.00003 -0.00096 0.00120 0.00024 -0.33497 D162 -0.13757 0.00000 0.00020 0.00019 0.00039 -0.13718 D163 -3.03387 0.00001 -0.00106 0.00067 -0.00039 -3.03426 D164 2.96304 0.00001 0.00053 -0.00024 0.00029 2.96333 D165 0.06674 0.00002 -0.00073 0.00024 -0.00050 0.06625 D166 1.23258 0.00001 0.00146 -0.00093 0.00053 1.23311 D167 -0.80177 -0.00000 0.00143 -0.00087 0.00057 -0.80120 D168 -2.93204 0.00001 0.00131 -0.00092 0.00039 -2.93165 D169 -1.86337 0.00001 0.00109 -0.00045 0.00064 -1.86273 D170 2.38546 -0.00001 0.00107 -0.00038 0.00069 2.38615 D171 0.25519 -0.00000 0.00095 -0.00044 0.00051 0.25570 D172 1.29942 -0.00001 -0.00110 -0.00010 -0.00120 1.29822 D173 -1.76734 0.00000 -0.00108 -0.00004 -0.00111 -1.76846 D174 -2.24035 -0.00001 0.00070 -0.00073 -0.00003 -2.24038 D175 0.97607 0.00001 0.00072 -0.00067 0.00005 0.97612 D176 -0.05885 -0.00002 -0.00025 -0.00004 -0.00029 -0.05914 D177 3.11963 -0.00001 -0.00047 0.00021 -0.00026 3.11937 D178 3.00798 -0.00003 -0.00028 -0.00010 -0.00038 3.00760 D179 -0.09672 -0.00002 -0.00050 0.00015 -0.00035 -0.09707 D180 -3.12223 0.00000 0.00051 -0.00015 0.00036 -3.12187 D181 0.07113 0.00002 0.00093 -0.00017 0.00075 0.07189 D182 0.09643 0.00002 0.00054 -0.00009 0.00045 0.09687 D183 -2.99340 0.00003 0.00095 -0.00011 0.00084 -2.99256 D184 2.81291 0.00001 0.00089 0.00040 0.00130 2.81421 D185 0.70450 0.00001 0.00099 0.00035 0.00134 0.70584 D186 -1.38586 0.00000 0.00076 0.00044 0.00120 -1.38466 D187 -0.36614 -0.00001 0.00112 0.00015 0.00126 -0.36488 D188 -2.47456 -0.00001 0.00122 0.00009 0.00131 -2.47325 D189 1.71827 -0.00001 0.00098 0.00019 0.00117 1.71944 D190 -3.11561 0.00000 0.00000 0.00002 0.00002 -3.11559 D191 0.03029 0.00001 0.00010 -0.00009 0.00001 0.03030 D192 0.06250 0.00001 -0.00022 0.00027 0.00005 0.06255 D193 -3.07478 0.00002 -0.00012 0.00016 0.00004 -3.07474 D194 -3.13671 0.00000 0.00010 0.00011 0.00021 -3.13650 D195 0.03444 0.00001 0.00025 -0.00004 0.00021 0.03465 D196 0.00924 0.00001 0.00020 0.00001 0.00021 0.00945 D197 -3.10279 0.00001 0.00035 -0.00014 0.00021 -3.10259 D198 3.08512 -0.00001 -0.00025 0.00008 -0.00017 3.08495 D199 -0.03443 -0.00001 -0.00021 0.00011 -0.00011 -0.03454 D200 -0.02692 -0.00000 -0.00010 -0.00007 -0.00017 -0.02709 D201 3.13671 -0.00000 -0.00006 -0.00004 -0.00011 3.13661 D202 -0.03021 -0.00001 -0.00017 -0.00004 -0.00021 -0.03042 D203 3.06198 -0.00002 -0.00057 -0.00002 -0.00059 3.06139 D204 3.13314 -0.00000 -0.00013 -0.00002 -0.00015 3.13299 D205 -0.05786 -0.00001 -0.00053 0.00000 -0.00053 -0.05839 D206 -1.73400 -0.00001 -0.00080 -0.00022 -0.00102 -1.73503 D207 2.47680 -0.00001 -0.00084 -0.00020 -0.00104 2.47576 D208 0.39697 -0.00000 -0.00076 -0.00019 -0.00095 0.39602 D209 1.45956 0.00000 -0.00038 -0.00024 -0.00063 1.45893 D210 -0.61282 0.00000 -0.00042 -0.00022 -0.00064 -0.61347 D211 -2.69265 0.00001 -0.00034 -0.00021 -0.00055 -2.69320 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.026231 0.001800 NO RMS Displacement 0.003900 0.001200 NO Predicted change in Energy=-4.192449D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:49:23 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.91D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.279625 -0.187289 -0.929485 2 13 0 2.797005 0.100345 0.782640 3 6 0 -1.208269 2.553016 -0.159579 4 6 0 -2.384858 3.285999 -0.190086 5 1 0 -3.317767 2.763912 -0.017638 6 6 0 -2.412901 4.666111 -0.454777 7 1 0 -3.360993 5.193532 -0.462595 8 6 0 -1.236144 5.319127 -0.712857 9 1 0 -1.222871 6.384421 -0.921687 10 6 0 -0.003732 4.616672 -0.721219 11 6 0 1.183738 5.343232 -0.991032 12 1 0 1.100626 6.407313 -1.190362 13 6 0 2.404267 4.719352 -0.995717 14 1 0 3.315663 5.271828 -1.199192 15 6 0 2.469087 3.338952 -0.735489 16 1 0 3.430368 2.838372 -0.738365 17 6 0 1.339446 2.583074 -0.466137 18 6 0 0.042483 3.196839 -0.448968 19 6 0 -2.018253 0.730523 1.232397 20 6 0 -1.911215 1.370152 2.629123 21 6 0 -1.704920 0.282474 3.709917 22 1 0 -0.825813 -0.327373 3.504839 23 1 0 -2.572361 -0.364977 3.818795 24 1 0 -1.540426 0.788481 4.665293 25 6 0 -3.219958 2.119865 2.965288 26 1 0 -3.111787 2.572990 3.955584 27 1 0 -4.071561 1.438388 3.002565 28 1 0 -3.428769 2.918973 2.251656 29 6 0 -0.719994 2.344782 2.719991 30 1 0 -0.895852 3.274505 2.181101 31 1 0 0.196999 1.888598 2.343034 32 1 0 -0.559690 2.594838 3.772066 33 6 0 -3.517224 -1.241076 1.704995 34 6 0 -4.908424 -1.034634 1.806475 35 6 0 -5.659598 -1.937050 2.564427 36 1 0 -6.729593 -1.778249 2.662023 37 6 0 -5.058525 -3.035984 3.174553 38 1 0 -5.655829 -3.727061 3.761323 39 6 0 -3.694189 -3.253996 3.014599 40 1 0 -3.224472 -4.121362 3.470097 41 6 0 -2.901759 -2.372773 2.270059 42 6 0 -5.596789 0.084779 1.065870 43 1 0 -5.065703 1.035123 1.144651 44 1 0 -6.612224 0.228955 1.442898 45 1 0 -5.667701 -0.143005 -0.003268 46 6 0 -1.434074 -2.667927 2.095992 47 1 0 -0.966056 -2.913996 3.053599 48 1 0 -0.886255 -1.831601 1.666169 49 1 0 -1.294499 -3.523638 1.427943 50 6 0 1.614139 0.295806 -1.215176 51 53 0 -3.869999 0.875105 -2.566601 52 53 0 -1.287639 -2.300862 -1.842670 53 53 0 2.102383 -0.728250 3.043106 54 53 0 5.216627 0.790767 0.665633 55 7 0 -1.348434 1.157856 0.120297 56 7 0 -2.764635 -0.334022 0.903423 57 7 0 1.575404 1.199434 -0.215121 58 7 0 2.284530 -0.796532 -0.831099 59 6 0 1.021183 0.556251 -2.560425 60 1 0 1.631352 1.301088 -3.079488 61 1 0 0.025155 0.988998 -2.447507 62 1 0 0.966445 -0.355207 -3.151798 63 6 0 2.639320 -1.907369 -1.640761 64 6 0 2.300526 -3.197009 -1.179024 65 6 0 1.653212 -3.397849 0.164610 66 6 0 2.618384 -4.296989 -1.976052 67 1 0 2.337470 -5.289337 -1.635685 68 6 0 3.289087 -4.137756 -3.187316 69 1 0 3.525144 -5.003332 -3.798552 70 6 0 3.685017 -2.868551 -3.591004 71 1 0 4.254288 -2.742987 -4.507840 72 6 0 3.387900 -1.734606 -2.823622 73 6 0 3.937167 -0.398496 -3.264335 74 1 0 3.311020 0.077106 -4.027365 75 1 0 4.927908 -0.535201 -3.705562 76 1 0 4.045884 0.297571 -2.430163 77 1 0 1.170108 -4.376397 0.219884 78 1 0 0.902826 -2.636587 0.371819 79 1 0 2.397464 -3.349443 0.968078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544850 0.0337615 0.0329610 Leave Link 202 at Sun Oct 29 11:49:23 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.3038348824 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647878998 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.0390469826 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:49:24 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 776 779 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:49:27 2023, MaxMem= 1073741824 cpu: 23.8 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:49:27 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000770 0.000035 0.000313 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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 Petite list used in FoFCou. Harris En= -2028.97834845346 Leave Link 401 at Sun Oct 29 11:49:36 2023, MaxMem= 1073741824 cpu: 69.3 elap: 8.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28611415631 DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28611415631 IErMin= 1 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 6.76D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=8.24D-03 OVMax= 1.66D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.55D-04 CP: 1.00D+00 E= -2029.28609253499 Delta-E= 0.000021621319 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2029.28611415631 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 6.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.104D+01 Coeff: -0.417D-01 0.104D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.59D-04 DE= 2.16D-05 OVMax= 1.98D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2029.28631202701 Delta-E= -0.000219492012 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28631202701 IErMin= 1 ErrMin= 3.53D-04 ErrMax= 3.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 3.30D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.59D-04 DE=-2.19D-04 OVMax= 9.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -2029.28634434308 Delta-E= -0.000032316074 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634434308 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 3.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01 0.987D+00 Coeff: 0.133D-01 0.987D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.21D-04 DE=-3.23D-05 OVMax= 6.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.01D+00 E= -2029.28634266200 Delta-E= 0.000001681076 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2029.28634434308 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.674D+00 0.331D+00 Coeff: -0.542D-02 0.674D+00 0.331D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.62D-04 DE= 1.68D-06 OVMax= 4.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 1.01D+00 3.52D-01 E= -2029.28634487378 Delta-E= -0.000002211777 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634487378 IErMin= 4 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.441D+00 0.223D+00 0.340D+00 Coeff: -0.387D-02 0.441D+00 0.223D+00 0.340D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=2.52D-05 DE=-2.21D-06 OVMax= 6.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.01D+00 3.58D-01 6.45D-01 E= -2029.28634490265 Delta-E= -0.000000028874 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634490265 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.200D+00 0.101D+00 0.208D+00 0.492D+00 Coeff: -0.181D-02 0.200D+00 0.101D+00 0.208D+00 0.492D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.03D-08 MaxDP=5.86D-06 DE=-2.89D-08 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.01D+00 3.58D-01 6.70D-01 8.35D-01 E= -2029.28634490379 Delta-E= -0.000000001137 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634490379 IErMin= 6 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.298D-01 0.149D-01 0.543D-01 0.283D+00 0.618D+00 Coeff: -0.287D-03 0.298D-01 0.149D-01 0.543D-01 0.283D+00 0.618D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.34D-06 DE=-1.14D-09 OVMax= 3.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.01D+00 3.56D-01 6.77D-01 8.67D-01 CP: 7.82D-01 E= -2029.28634490391 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634490391 IErMin= 7 ErrMin= 8.64D-08 ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-05-0.223D-02-0.115D-02 0.113D-01 0.120D+00 0.365D+00 Coeff-Com: 0.507D+00 Coeff: 0.886D-05-0.223D-02-0.115D-02 0.113D-01 0.120D+00 0.365D+00 Coeff: 0.507D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=7.99D-07 DE=-1.16D-10 OVMax= 1.28D-06 SCF Done: E(RB3LYP) = -2029.28634490 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0225 KE= 1.984619042461D+03 PE=-1.593170852088D+04 EE= 6.309764086535D+03 Leave Link 502 at Sun Oct 29 11:52:52 2023, MaxMem= 1073741824 cpu: 1565.1 elap: 196.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30023 LenP2D= 87643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:52:54 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:52:54 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:54:29 2023, MaxMem= 1073741824 cpu: 757.8 elap: 94.9 (Enter /opt/g16/l716.exe) Dipole =-1.01175706D+00 1.15828662D+00 2.14428420D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000025676 0.000005028 -0.000017188 2 13 -0.000046423 -0.000044182 -0.000039957 3 6 0.000014011 0.000003038 0.000026191 4 6 -0.000011267 -0.000006061 0.000004797 5 1 0.000007239 -0.000000974 -0.000005003 6 6 -0.000004584 -0.000000513 -0.000002617 7 1 -0.000000211 -0.000000480 0.000000742 8 6 0.000001814 0.000000601 -0.000001621 9 1 0.000001102 0.000000023 0.000001821 10 6 -0.000002694 0.000001100 0.000001402 11 6 0.000004569 -0.000002712 -0.000004284 12 1 -0.000000799 0.000000865 0.000000789 13 6 0.000001607 -0.000004605 0.000001815 14 1 0.000002525 0.000002620 -0.000001496 15 6 -0.000008024 0.000007963 -0.000006158 16 1 0.000006728 -0.000000021 0.000005197 17 6 0.000037680 -0.000004980 -0.000035745 18 6 -0.000004706 0.000004263 0.000001702 19 6 0.000018743 -0.000018209 -0.000014407 20 6 0.000018441 0.000009451 0.000006965 21 6 -0.000000585 -0.000004456 0.000001052 22 1 0.000002160 -0.000007175 0.000002245 23 1 0.000002809 0.000010198 -0.000003178 24 1 -0.000005105 -0.000000072 -0.000001616 25 6 0.000001325 -0.000000205 -0.000001197 26 1 -0.000002966 -0.000004107 0.000000866 27 1 0.000000979 0.000005918 -0.000000390 28 1 -0.000002624 0.000000443 0.000004796 29 6 -0.000006485 0.000003125 0.000003379 30 1 0.000005048 -0.000002136 -0.000001592 31 1 0.000004552 0.000004397 -0.000001956 32 1 0.000001488 -0.000001694 -0.000002404 33 6 0.000020112 -0.000037985 -0.000005890 34 6 0.000004184 -0.000008133 0.000001077 35 6 -0.000001278 0.000006137 -0.000011746 36 1 -0.000001231 -0.000000232 0.000000689 37 6 -0.000002539 -0.000002370 0.000002832 38 1 -0.000000798 -0.000000501 -0.000001384 39 6 -0.000005417 -0.000005485 -0.000001531 40 1 0.000004223 -0.000002231 0.000000386 41 6 -0.000008439 0.000018652 0.000013551 42 6 -0.000012733 0.000003514 0.000001818 43 1 0.000006704 0.000004805 -0.000006431 44 1 0.000000165 -0.000005554 0.000007329 45 1 -0.000008902 0.000001354 -0.000001556 46 6 -0.000011881 -0.000011447 -0.000010982 47 1 0.000002192 0.000000450 0.000003587 48 1 0.000000732 0.000001471 0.000000600 49 1 0.000010547 0.000003309 0.000000026 50 6 -0.000015328 -0.000006170 -0.000032003 51 53 -0.000009401 -0.000015385 0.000014982 52 53 -0.000004891 0.000000950 0.000029153 53 53 0.000031141 0.000004286 0.000013081 54 53 0.000006222 0.000012671 0.000018483 55 7 -0.000015491 0.000010056 -0.000067418 56 7 -0.000019649 0.000033385 0.000042961 57 7 -0.000071555 0.000031872 0.000040635 58 7 0.000055621 -0.000014498 0.000066320 59 6 0.000010769 0.000023339 -0.000017132 60 1 0.000006087 -0.000016331 0.000012441 61 1 -0.000003997 -0.000005789 0.000009913 62 1 -0.000000655 -0.000003636 -0.000002215 63 6 0.000009044 0.000005852 -0.000027292 64 6 0.000007383 -0.000010032 0.000010383 65 6 -0.000015473 0.000003323 -0.000009471 66 6 -0.000002789 0.000001253 0.000002028 67 1 -0.000001510 0.000001539 0.000002682 68 6 -0.000005001 -0.000003090 -0.000002439 69 1 0.000002259 -0.000000375 -0.000000868 70 6 -0.000000489 0.000007156 -0.000009926 71 1 -0.000000016 0.000000221 0.000000657 72 6 -0.000005987 -0.000005677 0.000001179 73 6 0.000000927 -0.000000825 0.000011482 74 1 -0.000011402 0.000012115 -0.000013150 75 1 -0.000001289 -0.000000310 0.000001503 76 1 0.000002281 0.000002831 -0.000002379 77 1 -0.000000939 0.000005968 -0.000000775 78 1 -0.000002019 -0.000000211 -0.000006233 79 1 -0.000001516 0.000003307 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071555 RMS 0.000014359 Leave Link 716 at Sun Oct 29 11:54:29 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047940 RMS 0.000009105 Search for a local minimum. Step number 81 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91045D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -8.09D-07 DEPred=-4.19D-07 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.10D-02 DXMaxT set to 7.94D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 -1 ITU= 0 Eigenvalues --- 0.00037 0.00089 0.00125 0.00244 0.00288 Eigenvalues --- 0.00336 0.00393 0.00495 0.00515 0.00709 Eigenvalues --- 0.00866 0.01248 0.01479 0.01508 0.01554 Eigenvalues --- 0.01586 0.01590 0.01641 0.01693 0.01739 Eigenvalues --- 0.01765 0.01847 0.01882 0.01902 0.01942 Eigenvalues --- 0.01970 0.01997 0.02018 0.02038 0.02054 Eigenvalues --- 0.02066 0.02088 0.02105 0.02106 0.02106 Eigenvalues --- 0.02129 0.02136 0.02143 0.02154 0.02159 Eigenvalues --- 0.02162 0.02212 0.02253 0.02284 0.02337 Eigenvalues --- 0.02523 0.02746 0.02861 0.03269 0.03776 Eigenvalues --- 0.04147 0.04602 0.05210 0.05242 0.05269 Eigenvalues --- 0.05303 0.05661 0.05761 0.05786 0.05821 Eigenvalues --- 0.06175 0.06216 0.06708 0.06988 0.07075 Eigenvalues --- 0.07175 0.07228 0.07307 0.07335 0.07389 Eigenvalues --- 0.07451 0.07489 0.07756 0.08136 0.08381 Eigenvalues --- 0.08612 0.08880 0.09044 0.09428 0.10900 Eigenvalues --- 0.11932 0.12492 0.13934 0.14283 0.14922 Eigenvalues --- 0.15299 0.15443 0.15787 0.15815 0.15915 Eigenvalues --- 0.15942 0.15969 0.15978 0.15990 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16018 0.16023 0.16027 0.16032 0.16036 Eigenvalues --- 0.16053 0.16062 0.16090 0.16116 0.16121 Eigenvalues --- 0.16143 0.16155 0.16213 0.16312 0.16336 Eigenvalues --- 0.16439 0.17027 0.17144 0.18696 0.18949 Eigenvalues --- 0.19156 0.20225 0.21857 0.22068 0.22095 Eigenvalues --- 0.22208 0.22275 0.23226 0.23454 0.23511 Eigenvalues --- 0.23882 0.24063 0.24224 0.24639 0.24765 Eigenvalues --- 0.24986 0.25120 0.25278 0.25314 0.25729 Eigenvalues --- 0.26160 0.26449 0.27887 0.28711 0.29007 Eigenvalues --- 0.29041 0.29904 0.31812 0.31959 0.32113 Eigenvalues --- 0.32779 0.32868 0.32967 0.33037 0.33173 Eigenvalues --- 0.33223 0.33396 0.33509 0.33545 0.33656 Eigenvalues --- 0.33707 0.33758 0.33832 0.33885 0.33947 Eigenvalues --- 0.33979 0.34007 0.34012 0.34041 0.34060 Eigenvalues --- 0.34073 0.34095 0.34172 0.34259 0.34561 Eigenvalues --- 0.34742 0.34769 0.34815 0.34819 0.34824 Eigenvalues --- 0.34840 0.34947 0.34972 0.34984 0.35013 Eigenvalues --- 0.35063 0.35100 0.35242 0.35412 0.35479 Eigenvalues --- 0.35794 0.36455 0.37693 0.38106 0.39163 Eigenvalues --- 0.39768 0.40143 0.40331 0.40747 0.41218 Eigenvalues --- 0.41300 0.41663 0.42060 0.42299 0.42521 Eigenvalues --- 0.42879 0.43205 0.44146 0.45027 0.45235 Eigenvalues --- 0.45350 0.45489 0.45878 0.46021 0.46314 Eigenvalues --- 0.46514 0.46658 0.48668 0.49853 0.50044 Eigenvalues --- 0.52257 0.60690 0.62108 0.76024 0.88081 Eigenvalues --- 3.80599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.67989982D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.09D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6321431142D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.63D-08 Info= 0 Equed=N FErr= 1.10D-10 BErr= 7.18D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.71D-08 Info= 0 Equed=N FErr= 6.72D-11 BErr= 5.66D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.27D-07 Info= 0 Equed=N FErr= 6.47D-11 BErr= 8.62D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23537 0.31532 -0.69257 -0.21298 0.09708 RFO-DIIS coefs: 0.92184 -1.16743 0.50337 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00184638 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 ITry= 1 IFail=0 DXMaxC= 1.31D-02 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75750 -0.00000 -0.00010 0.00006 -0.00004 4.75746 R2 4.73758 0.00001 0.00013 -0.00002 0.00011 4.73769 R3 3.67335 0.00003 0.00025 0.00002 0.00027 3.67363 R4 3.59362 -0.00000 -0.00009 0.00001 -0.00008 3.59354 R5 4.73518 0.00000 0.00002 -0.00003 -0.00001 4.73517 R6 4.76006 -0.00001 -0.00010 0.00000 -0.00009 4.75997 R7 3.63291 0.00001 -0.00046 0.00016 -0.00030 3.63261 R8 3.62077 -0.00001 0.00004 0.00002 0.00006 3.62083 R9 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-0.00003 0.00006 0.00176 D69 -3.11682 -0.00000 0.00034 -0.00003 0.00031 -3.11651 D70 -0.00206 0.00000 0.00022 0.00000 0.00022 -0.00183 D71 0.02197 0.00001 0.00010 0.00011 0.00021 0.02218 D72 3.13673 0.00001 -0.00002 0.00014 0.00012 3.13685 D73 0.77176 0.00001 -0.00074 0.00030 -0.00044 0.77133 D74 -1.53589 -0.00001 -0.00154 -0.00017 -0.00171 -1.53760 D75 -2.36715 -0.00000 -0.00050 0.00017 -0.00033 -2.36749 D76 1.60838 -0.00002 -0.00131 -0.00030 -0.00161 1.60677 D77 -2.31865 -0.00001 0.00191 -0.00070 0.00121 -2.31744 D78 1.89489 -0.00001 0.00189 -0.00071 0.00118 1.89607 D79 -0.23102 -0.00000 0.00169 -0.00061 0.00109 -0.22993 D80 0.81203 -0.00000 0.00132 -0.00054 0.00078 0.81281 D81 -1.25761 -0.00001 0.00129 -0.00054 0.00075 -1.25687 D82 2.89966 0.00000 0.00110 -0.00044 0.00066 2.90031 D83 -3.08145 0.00001 -0.00044 0.00020 -0.00024 -3.08169 D84 -0.71984 -0.00000 -0.00117 0.00019 -0.00098 -0.72082 D85 0.06944 0.00001 0.00007 0.00006 0.00013 0.06957 D86 2.43105 -0.00000 -0.00067 0.00005 -0.00061 2.43044 D87 3.08001 -0.00001 0.00044 -0.00020 0.00024 3.08024 D88 -0.13756 -0.00001 0.00094 -0.00033 0.00061 -0.13695 D89 -0.07102 -0.00001 -0.00007 -0.00007 -0.00014 -0.07116 D90 2.99460 -0.00001 0.00043 -0.00019 0.00024 2.99484 D91 0.99076 -0.00001 -0.00022 -0.00039 -0.00061 0.99016 D92 -1.15965 -0.00001 -0.00022 -0.00041 -0.00063 -1.16028 D93 3.04954 -0.00000 -0.00021 -0.00040 -0.00061 3.04893 D94 3.08463 -0.00000 -0.00013 -0.00036 -0.00050 3.08413 D95 0.93421 -0.00000 -0.00013 -0.00038 -0.00052 0.93370 D96 -1.13978 0.00000 -0.00013 -0.00037 -0.00050 -1.14029 D97 -1.14080 -0.00001 -0.00016 -0.00040 -0.00056 -1.14136 D98 2.99197 -0.00001 -0.00016 -0.00041 -0.00058 2.99140 D99 0.91798 -0.00001 -0.00016 -0.00041 -0.00056 0.91741 D100 -3.13035 0.00000 0.00016 0.00001 0.00017 -3.13018 D101 1.08747 0.00000 0.00014 0.00004 0.00018 1.08765 D102 -1.05543 0.00000 0.00011 0.00003 0.00014 -1.05530 D103 1.05163 0.00000 0.00033 -0.00008 0.00025 1.05188 D104 -1.01374 -0.00000 0.00031 -0.00005 0.00027 -1.01347 D105 3.12654 -0.00000 0.00028 -0.00006 0.00022 3.12676 D106 -0.98235 -0.00000 0.00043 -0.00011 0.00032 -0.98204 D107 -3.04772 -0.00000 0.00041 -0.00008 0.00033 -3.04739 D108 1.09256 -0.00000 0.00038 -0.00009 0.00029 1.09285 D109 1.27719 0.00000 0.00007 -0.00010 -0.00003 1.27716 D110 -0.86182 0.00000 -0.00004 -0.00008 -0.00013 -0.86195 D111 -2.92715 -0.00000 0.00003 -0.00011 -0.00008 -2.92723 D112 -2.88704 0.00000 -0.00023 0.00001 -0.00022 -2.88726 D113 1.25713 0.00000 -0.00034 0.00003 -0.00031 1.25682 D114 -0.80820 0.00000 -0.00026 -0.00000 -0.00027 -0.80846 D115 -0.85185 0.00000 -0.00021 -0.00002 -0.00024 -0.85209 D116 -2.99087 0.00000 -0.00033 -0.00000 -0.00033 -2.99120 D117 1.22699 -0.00000 -0.00025 -0.00004 -0.00029 1.22670 D118 0.07561 0.00000 -0.00010 0.00022 0.00012 0.07573 D119 -3.01197 -0.00000 -0.00022 0.00026 0.00004 -3.01192 D120 3.11566 0.00000 -0.00013 0.00017 0.00004 3.11570 D121 0.02808 0.00000 -0.00025 0.00021 -0.00004 0.02804 D122 -0.07013 -0.00000 0.00011 -0.00017 -0.00006 -0.07019 D123 3.06598 -0.00000 0.00027 -0.00022 0.00005 3.06603 D124 -3.10762 -0.00000 0.00014 -0.00012 0.00002 -3.10760 D125 0.02849 -0.00000 0.00030 -0.00016 0.00013 0.02862 D126 -1.52118 -0.00000 0.00064 -0.00018 0.00046 -1.52072 D127 1.73090 -0.00000 -0.00011 0.00001 -0.00009 1.73081 D128 1.51983 -0.00000 0.00061 -0.00023 0.00038 1.52021 D129 -1.51127 -0.00000 -0.00013 -0.00004 -0.00017 -1.51144 D130 3.12485 -0.00000 -0.00000 0.00001 0.00001 3.12486 D131 -0.03154 -0.00000 0.00002 -0.00010 -0.00008 -0.03162 D132 -0.06988 -0.00000 0.00010 -0.00003 0.00007 -0.06981 D133 3.05691 -0.00000 0.00013 -0.00014 -0.00001 3.05689 D134 -0.79303 -0.00001 -0.00466 -0.00039 -0.00505 -0.79808 D135 -2.91208 -0.00001 -0.00443 -0.00042 -0.00485 -2.91693 D136 1.28793 -0.00001 -0.00449 -0.00040 -0.00489 1.28304 D137 2.40346 -0.00001 -0.00477 -0.00034 -0.00512 2.39834 D138 0.28441 -0.00001 -0.00455 -0.00037 -0.00492 0.27949 D139 -1.79876 -0.00001 -0.00460 -0.00036 -0.00496 -1.80372 D140 3.14004 -0.00000 0.00001 0.00005 0.00006 3.14010 D141 -0.01629 0.00000 0.00006 -0.00006 -0.00001 -0.01629 D142 -0.01652 -0.00000 0.00003 -0.00006 -0.00003 -0.01655 D143 3.11034 0.00000 0.00008 -0.00017 -0.00010 3.11024 D144 -3.11813 -0.00000 -0.00008 0.00015 0.00007 -3.11806 D145 0.02196 0.00000 -0.00005 0.00011 0.00006 0.02202 D146 0.00872 0.00000 -0.00003 0.00003 0.00001 0.00873 D147 -3.13437 0.00000 -0.00000 0.00000 -0.00000 -3.13438 D148 0.02058 -0.00000 -0.00003 0.00000 -0.00003 0.02056 D149 -3.11571 -0.00000 -0.00018 0.00005 -0.00013 -3.11584 D150 -3.12249 0.00000 -0.00001 -0.00003 -0.00004 -3.12253 D151 0.02440 0.00000 -0.00016 0.00002 -0.00014 0.02426 D152 2.30385 0.00000 -0.00153 0.00007 -0.00145 2.30239 D153 0.19425 -0.00000 -0.00150 0.00003 -0.00147 0.19278 D154 -1.89612 0.00000 -0.00153 0.00004 -0.00148 -1.89760 D155 -0.84329 0.00000 -0.00137 0.00002 -0.00134 -0.84463 D156 -2.95289 -0.00000 -0.00134 -0.00002 -0.00136 -2.95425 D157 1.23993 0.00000 -0.00137 -0.00001 -0.00137 1.23856 D158 0.13673 -0.00000 -0.00024 -0.00001 -0.00025 0.13648 D159 2.76758 0.00001 0.00030 0.00035 0.00065 2.76823 D160 -2.96581 -0.00001 -0.00029 -0.00001 -0.00030 -2.96611 D161 -0.33497 0.00000 0.00025 0.00035 0.00060 -0.33437 D162 -0.13718 0.00000 0.00026 0.00000 0.00026 -0.13691 D163 -3.03426 0.00001 0.00014 0.00035 0.00049 -3.03377 D164 2.96333 0.00001 0.00031 0.00001 0.00032 2.96365 D165 0.06625 0.00002 0.00019 0.00035 0.00055 0.06679 D166 1.23311 0.00001 -0.00017 0.00007 -0.00010 1.23301 D167 -0.80120 -0.00000 -0.00018 0.00003 -0.00015 -0.80135 D168 -2.93165 0.00001 -0.00023 0.00005 -0.00018 -2.93183 D169 -1.86273 0.00000 -0.00023 0.00007 -0.00016 -1.86289 D170 2.38615 -0.00001 -0.00024 0.00003 -0.00021 2.38593 D171 0.25570 -0.00000 -0.00029 0.00005 -0.00024 0.25546 D172 1.29822 -0.00001 -0.00063 0.00010 -0.00054 1.29768 D173 -1.76846 -0.00000 -0.00046 0.00010 -0.00036 -1.76882 D174 -2.24038 -0.00001 -0.00051 -0.00034 -0.00085 -2.24123 D175 0.97612 -0.00001 -0.00034 -0.00034 -0.00067 0.97545 D176 -0.05914 -0.00001 -0.00024 0.00003 -0.00021 -0.05935 D177 3.11937 -0.00000 -0.00019 0.00010 -0.00009 3.11927 D178 3.00760 -0.00002 -0.00043 0.00004 -0.00039 3.00721 D179 -0.09707 -0.00001 -0.00037 0.00010 -0.00027 -0.09734 D180 -3.12187 0.00000 0.00024 -0.00010 0.00014 -3.12173 D181 0.07189 0.00001 0.00059 -0.00013 0.00046 0.07235 D182 0.09687 0.00001 0.00042 -0.00010 0.00032 0.09719 D183 -2.99256 0.00001 0.00077 -0.00013 0.00064 -2.99191 D184 2.81421 0.00000 0.00093 -0.00023 0.00070 2.81490 D185 0.70584 0.00000 0.00096 -0.00030 0.00066 0.70650 D186 -1.38466 0.00000 0.00081 -0.00020 0.00061 -1.38405 D187 -0.36488 -0.00000 0.00087 -0.00030 0.00058 -0.36430 D188 -2.47325 -0.00001 0.00091 -0.00036 0.00054 -2.47271 D189 1.71944 -0.00000 0.00075 -0.00026 0.00049 1.71993 D190 -3.11559 0.00000 -0.00001 0.00002 0.00001 -3.11558 D191 0.03030 0.00000 0.00007 -0.00003 0.00004 0.03034 D192 0.06255 0.00001 0.00005 0.00009 0.00013 0.06268 D193 -3.07474 0.00001 0.00012 0.00003 0.00016 -3.07458 D194 -3.13650 -0.00000 0.00011 0.00000 0.00012 -3.13639 D195 0.03465 0.00000 0.00017 -0.00003 0.00014 0.03479 D196 0.00945 0.00000 0.00019 -0.00005 0.00014 0.00959 D197 -3.10259 0.00001 0.00025 -0.00008 0.00016 -3.10242 D198 3.08495 -0.00000 -0.00018 0.00004 -0.00014 3.08480 D199 -0.03454 -0.00000 -0.00012 0.00003 -0.00008 -0.03463 D200 -0.02709 -0.00000 -0.00012 0.00000 -0.00012 -0.02721 D201 3.13661 -0.00000 -0.00006 -0.00000 -0.00006 3.13654 D202 -0.03042 -0.00000 -0.00017 0.00003 -0.00014 -0.03056 D203 3.06139 -0.00001 -0.00050 0.00006 -0.00045 3.06094 D204 3.13299 -0.00000 -0.00011 0.00003 -0.00008 3.13291 D205 -0.05839 -0.00001 -0.00044 0.00005 -0.00039 -0.05877 D206 -1.73503 -0.00000 -0.00054 -0.00024 -0.00078 -1.73581 D207 2.47576 -0.00000 -0.00055 -0.00024 -0.00079 2.47497 D208 0.39602 0.00000 -0.00048 -0.00023 -0.00071 0.39531 D209 1.45893 0.00000 -0.00019 -0.00027 -0.00046 1.45848 D210 -0.61347 0.00000 -0.00020 -0.00026 -0.00046 -0.61393 D211 -2.69320 0.00001 -0.00013 -0.00026 -0.00039 -2.69359 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.013082 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-2.668695D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:54:29 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.36D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.278809 -0.188144 -0.929123 2 13 0 2.797528 0.100892 0.782671 3 6 0 -1.207698 2.552764 -0.161412 4 6 0 -2.384412 3.285494 -0.192817 5 1 0 -3.317266 2.763402 -0.020010 6 6 0 -2.412644 4.665361 -0.458752 7 1 0 -3.360824 5.192614 -0.467214 8 6 0 -1.235954 5.318360 -0.717189 9 1 0 -1.222844 6.383467 -0.926978 10 6 0 -0.003404 4.616122 -0.724692 11 6 0 1.184004 5.342673 -0.994768 12 1 0 1.100760 6.406565 -1.195052 13 6 0 2.404667 4.719027 -0.998512 14 1 0 3.316004 5.271539 -1.202156 15 6 0 2.469678 3.338857 -0.737164 16 1 0 3.431018 2.838393 -0.739395 17 6 0 1.340075 2.582970 -0.467633 18 6 0 0.043000 3.196532 -0.451223 19 6 0 -2.018443 0.731989 1.231932 20 6 0 -1.911849 1.372925 2.628128 21 6 0 -1.705199 0.286129 3.709748 22 1 0 -0.826159 -0.323879 3.504881 23 1 0 -2.572631 -0.361200 3.819420 24 1 0 -1.540389 0.792900 4.664666 25 6 0 -3.220838 2.122446 2.963662 26 1 0 -3.112725 2.576564 3.953505 27 1 0 -4.072188 1.440704 3.001698 28 1 0 -3.429991 2.920797 2.249266 29 6 0 -0.720989 2.348049 2.718406 30 1 0 -0.897047 3.277230 2.178649 31 1 0 0.196284 1.891854 2.342165 32 1 0 -0.561086 2.599108 3.770310 33 6 0 -3.518659 -1.238389 1.705649 34 6 0 -4.909825 -1.031126 1.805603 35 6 0 -5.662133 -1.932214 2.564008 36 1 0 -6.732134 -1.772756 2.660422 37 6 0 -5.062151 -3.030721 3.175975 38 1 0 -5.660310 -3.720810 3.763037 39 6 0 -3.697790 -3.249660 3.017440 40 1 0 -3.228986 -4.116774 3.474358 41 6 0 -2.904234 -2.369732 2.272557 42 6 0 -5.596735 0.087819 1.062951 43 1 0 -5.067787 1.039098 1.145286 44 1 0 -6.614133 0.229780 1.435480 45 1 0 -5.662323 -0.138906 -0.006731 46 6 0 -1.436517 -2.665849 2.100268 47 1 0 -0.969298 -2.909634 3.058855 48 1 0 -0.888115 -1.830815 1.668679 49 1 0 -1.296853 -3.523327 1.434526 50 6 0 1.613524 0.294781 -1.214590 51 53 0 -3.865968 0.873243 -2.569973 52 53 0 -1.288206 -2.304020 -1.838632 53 53 0 2.102343 -0.723650 3.044439 54 53 0 5.217628 0.789045 0.663280 55 7 0 -1.347605 1.157855 0.119819 56 7 0 -2.764932 -0.332640 0.903624 57 7 0 1.576187 1.199587 -0.215534 58 7 0 2.283606 -0.797498 -0.829805 59 6 0 1.019533 0.553905 -2.559643 60 1 0 1.629508 1.297846 -3.080186 61 1 0 0.023764 0.987178 -2.446527 62 1 0 0.963982 -0.358238 -3.149893 63 6 0 2.637597 -1.909280 -1.638442 64 6 0 2.299401 -3.198383 -1.174776 65 6 0 1.653781 -3.397629 0.169913 66 6 0 2.616406 -4.299280 -1.970861 67 1 0 2.335944 -5.291255 -1.629033 68 6 0 3.285751 -4.141460 -3.183065 69 1 0 3.521033 -5.007771 -3.793556 70 6 0 3.681335 -2.872743 -3.588622 71 1 0 4.249693 -2.748258 -4.506172 72 6 0 3.385099 -1.737912 -2.822215 73 6 0 3.934487 -0.402423 -3.264725 74 1 0 3.308334 0.072520 -4.028155 75 1 0 4.925076 -0.539932 -3.706056 76 1 0 4.043634 0.294611 -2.431417 77 1 0 1.171363 -4.376401 0.227181 78 1 0 0.903173 -2.636556 0.376964 79 1 0 2.398968 -3.347648 0.972430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544818 0.0337652 0.0329655 Leave Link 202 at Sun Oct 29 11:54:29 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.3934891007 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2647928833 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.1286962174 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:54:30 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30025 LenP2D= 87647. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 776 779 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:54:33 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:54:33 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000556 0.000067 0.000131 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 11:54:34 2023, MaxMem= 1073741824 cpu: 5.2 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28633056512 DIIS: error= 8.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28633056512 IErMin= 1 ErrMin= 8.10D-05 ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 7.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=5.83D-04 OVMax= 7.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 E= -2029.28634490856 Delta-E= -0.000014343435 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634490856 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 7.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-01 0.108D+01 Coeff: -0.750D-01 0.108D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.08D-05 DE=-1.43D-05 OVMax= 1.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 1.00D+00 1.08D+00 E= -2029.28634501351 Delta-E= -0.000000104949 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28634501351 IErMin= 3 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 8.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.601D+00 0.444D+00 Coeff: -0.457D-01 0.601D+00 0.444D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=3.38D-05 DE=-1.05D-07 OVMax= 9.98D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.49D-07 CP: 1.00D+00 1.09D+00 5.71D-01 E= -2029.28634508034 Delta-E= -0.000000066836 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634508034 IErMin= 4 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-09 BMatP= 6.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-02 0.109D+00 0.246D+00 0.655D+00 Coeff: -0.948D-02 0.109D+00 0.246D+00 0.655D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=9.00D-06 DE=-6.68D-08 OVMax= 3.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.10D+00 6.43D-01 7.34D-01 E= -2029.28634508675 Delta-E= -0.000000006401 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634508675 IErMin= 5 ErrMin= 6.46D-07 ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 6.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.397D-02 0.996D-01 0.368D+00 0.530D+00 Coeff: -0.106D-02 0.397D-02 0.996D-01 0.368D+00 0.530D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=6.70D-06 DE=-6.40D-09 OVMax= 9.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.10D+00 6.53D-01 7.83D-01 6.13D-01 E= -2029.28634508759 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634508759 IErMin= 6 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 8.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03-0.102D-01 0.345D-01 0.153D+00 0.335D+00 0.488D+00 Coeff: 0.392D-03-0.102D-01 0.345D-01 0.153D+00 0.335D+00 0.488D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.25D-06 DE=-8.45D-10 OVMax= 4.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.10D+00 6.58D-01 7.86D-01 6.36D-01 CP: 5.68D-01 E= -2029.28634508765 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634508765 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.770D-02 0.109D-01 0.573D-01 0.161D+00 0.332D+00 Coeff-Com: 0.446D+00 Coeff: 0.411D-03-0.770D-02 0.109D-01 0.573D-01 0.161D+00 0.332D+00 Coeff: 0.446D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=6.42D-07 DE=-5.91D-11 OVMax= 1.45D-06 SCF Done: E(RB3LYP) = -2029.28634509 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0225 KE= 1.984618948034D+03 PE=-1.593188726735D+04 EE= 6.309853278006D+03 Leave Link 502 at Sun Oct 29 11:57:28 2023, MaxMem= 1073741824 cpu: 1388.8 elap: 174.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30025 LenP2D= 87647. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 11:57:30 2023, MaxMem= 1073741824 cpu: 16.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 11:57:30 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 11:59:05 2023, MaxMem= 1073741824 cpu: 758.5 elap: 95.0 (Enter /opt/g16/l716.exe) Dipole =-1.01426334D+00 1.15896581D+00 2.14979023D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000020351 -0.000003421 -0.000015629 2 13 -0.000044917 -0.000049603 -0.000046467 3 6 -0.000019912 0.000008050 0.000038201 4 6 -0.000002700 -0.000002685 0.000003450 5 1 0.000003501 0.000001531 -0.000003770 6 6 -0.000003816 0.000002151 -0.000002357 7 1 -0.000000355 -0.000000532 0.000001456 8 6 0.000000206 -0.000001616 0.000000816 9 1 0.000000965 -0.000000024 -0.000000126 10 6 0.000002838 -0.000000767 0.000000369 11 6 -0.000002453 -0.000002567 -0.000003449 12 1 -0.000000003 0.000000421 -0.000000311 13 6 0.000006869 0.000003129 0.000002543 14 1 0.000001155 0.000000813 -0.000002001 15 6 -0.000000309 -0.000007330 -0.000004289 16 1 0.000000031 -0.000000859 0.000003803 17 6 0.000041900 -0.000001826 -0.000049454 18 6 0.000002021 0.000008603 0.000002160 19 6 -0.000012921 -0.000012888 -0.000027638 20 6 0.000012341 0.000007359 0.000014393 21 6 -0.000000402 -0.000005619 -0.000002254 22 1 0.000001824 -0.000005290 0.000000475 23 1 0.000002944 0.000002643 0.000002511 24 1 -0.000002243 -0.000001330 0.000000240 25 6 -0.000002022 0.000003396 0.000001171 26 1 0.000001051 -0.000001836 0.000000096 27 1 0.000000903 0.000002236 0.000000683 28 1 -0.000002283 -0.000000924 0.000001646 29 6 -0.000004137 0.000005680 -0.000002286 30 1 0.000002648 -0.000001839 -0.000000717 31 1 0.000001145 0.000004454 0.000002846 32 1 0.000001545 -0.000000939 0.000001155 33 6 -0.000031252 -0.000043371 -0.000025162 34 6 0.000020334 -0.000008245 0.000003829 35 6 -0.000002658 0.000019285 0.000001186 36 1 -0.000000462 -0.000002384 0.000000694 37 6 -0.000015832 -0.000009941 -0.000003039 38 1 0.000000429 0.000000585 -0.000000384 39 6 0.000014880 -0.000008387 -0.000001795 40 1 -0.000000433 -0.000000103 0.000000532 41 6 -0.000003774 0.000029513 0.000008266 42 6 -0.000002429 -0.000001791 -0.000003165 43 1 0.000001389 0.000002686 -0.000002910 44 1 -0.000000685 -0.000003888 0.000004996 45 1 -0.000007010 0.000003029 0.000000899 46 6 -0.000005645 -0.000005468 -0.000006807 47 1 -0.000001414 -0.000000953 0.000004086 48 1 -0.000001712 -0.000000075 0.000000590 49 1 0.000001293 0.000000271 0.000002285 50 6 -0.000008649 0.000001137 -0.000026121 51 53 0.000000637 -0.000004606 0.000008369 52 53 -0.000008079 -0.000000409 0.000015709 53 53 0.000025285 -0.000002518 0.000010858 54 53 0.000006582 0.000013203 0.000011875 55 7 0.000030915 -0.000006191 -0.000065256 56 7 0.000043599 0.000031606 0.000047206 57 7 -0.000069666 0.000036351 0.000088455 58 7 0.000070723 -0.000013243 0.000034076 59 6 0.000005338 0.000008298 -0.000005271 60 1 -0.000000871 -0.000005821 0.000004788 61 1 0.000000319 -0.000002340 0.000003578 62 1 0.000001133 -0.000002673 -0.000002303 63 6 -0.000020047 0.000021263 -0.000014016 64 6 0.000007816 -0.000005863 0.000004749 65 6 -0.000017600 -0.000014301 -0.000003192 66 6 -0.000004322 -0.000002269 0.000002457 67 1 0.000001755 0.000003231 0.000000284 68 6 0.000000517 -0.000002249 0.000000610 69 1 -0.000002939 0.000002260 -0.000000562 70 6 -0.000000648 0.000003202 -0.000006905 71 1 -0.000000800 -0.000001120 0.000000143 72 6 0.000001207 -0.000004672 -0.000005202 73 6 -0.000000746 -0.000001990 0.000009477 74 1 -0.000000738 0.000003294 -0.000006567 75 1 -0.000000364 0.000001371 -0.000000948 76 1 -0.000001571 0.000000964 -0.000002706 77 1 0.000000356 0.000006619 -0.000000137 78 1 0.000010210 0.000011274 -0.000005593 79 1 0.000000564 0.000006859 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088455 RMS 0.000015562 Leave Link 716 at Sun Oct 29 11:59:05 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066081 RMS 0.000010659 Search for a local minimum. Step number 82 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10659D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -1.84D-07 DEPred=-2.67D-07 R= 6.89D-01 Trust test= 6.89D-01 RLast= 1.44D-02 DXMaxT set to 7.94D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 1 ITU= -1 0 Eigenvalues --- 0.00040 0.00081 0.00124 0.00234 0.00277 Eigenvalues --- 0.00321 0.00355 0.00487 0.00513 0.00712 Eigenvalues --- 0.00866 0.01254 0.01481 0.01510 0.01554 Eigenvalues --- 0.01581 0.01588 0.01646 0.01686 0.01747 Eigenvalues --- 0.01764 0.01838 0.01883 0.01905 0.01945 Eigenvalues --- 0.01969 0.01999 0.02017 0.02040 0.02061 Eigenvalues --- 0.02080 0.02090 0.02104 0.02105 0.02106 Eigenvalues --- 0.02130 0.02136 0.02143 0.02152 0.02155 Eigenvalues --- 0.02163 0.02214 0.02253 0.02289 0.02368 Eigenvalues --- 0.02588 0.02686 0.02859 0.03276 0.03851 Eigenvalues --- 0.03984 0.04616 0.05152 0.05236 0.05271 Eigenvalues --- 0.05303 0.05609 0.05761 0.05789 0.05821 Eigenvalues --- 0.06070 0.06214 0.06554 0.06959 0.07078 Eigenvalues --- 0.07167 0.07207 0.07305 0.07330 0.07391 Eigenvalues --- 0.07445 0.07495 0.07738 0.08137 0.08423 Eigenvalues --- 0.08616 0.08883 0.09019 0.09174 0.10946 Eigenvalues --- 0.11859 0.12264 0.13513 0.14181 0.14931 Eigenvalues --- 0.15241 0.15377 0.15671 0.15826 0.15844 Eigenvalues --- 0.15935 0.15960 0.15977 0.15984 0.15994 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16017 0.16020 0.16025 0.16030 0.16033 Eigenvalues --- 0.16046 0.16061 0.16064 0.16107 0.16120 Eigenvalues --- 0.16139 0.16156 0.16198 0.16263 0.16355 Eigenvalues --- 0.16443 0.16766 0.17151 0.18756 0.18856 Eigenvalues --- 0.19187 0.20289 0.21871 0.22069 0.22092 Eigenvalues --- 0.22203 0.22303 0.23221 0.23456 0.23512 Eigenvalues --- 0.23738 0.24061 0.24120 0.24292 0.24783 Eigenvalues --- 0.24937 0.25147 0.25163 0.25321 0.25545 Eigenvalues --- 0.26011 0.26383 0.28035 0.28706 0.28970 Eigenvalues --- 0.29033 0.29950 0.31811 0.31976 0.32146 Eigenvalues --- 0.32719 0.32870 0.32963 0.33041 0.33148 Eigenvalues --- 0.33217 0.33369 0.33516 0.33552 0.33660 Eigenvalues --- 0.33702 0.33769 0.33833 0.33885 0.33948 Eigenvalues --- 0.33979 0.34007 0.34012 0.34034 0.34043 Eigenvalues --- 0.34075 0.34089 0.34170 0.34285 0.34573 Eigenvalues --- 0.34735 0.34771 0.34816 0.34819 0.34824 Eigenvalues --- 0.34839 0.34947 0.34972 0.34984 0.35016 Eigenvalues --- 0.35064 0.35101 0.35197 0.35462 0.35570 Eigenvalues --- 0.35807 0.36459 0.37719 0.38097 0.39432 Eigenvalues --- 0.39792 0.40064 0.40322 0.40739 0.41040 Eigenvalues --- 0.41337 0.41642 0.42057 0.42293 0.42501 Eigenvalues --- 0.42881 0.43073 0.44145 0.45028 0.45206 Eigenvalues --- 0.45328 0.45468 0.45902 0.46169 0.46407 Eigenvalues --- 0.46509 0.46706 0.48743 0.49855 0.50042 Eigenvalues --- 0.52306 0.60687 0.62288 0.75492 0.88227 Eigenvalues --- 3.88495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.23253532D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.84D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4772621408D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.38D-08 Info= 0 Equed=N FErr= 3.11D-11 BErr= 4.37D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.55D-08 Info= 0 Equed=N FErr= 2.48D-11 BErr= 7.63D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.11D-08 Info= 0 Equed=N FErr= 1.17D-11 BErr= 9.18D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.41D-08 Info= 0 Equed=N FErr= 9.51D-12 BErr= 9.54D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.26D-07 Info= 0 Equed=N FErr= 7.72D-12 BErr= 6.93D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99803 -0.97512 -0.60619 1.11391 -0.61763 RFO-DIIS coefs: 0.08701 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104073 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 6.36D-03 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75746 0.00000 0.00005 0.00002 0.00006 4.75752 R2 4.73769 0.00001 0.00011 0.00000 0.00011 4.73780 R3 3.67363 0.00001 0.00027 -0.00007 0.00020 3.67383 R4 3.59354 -0.00000 -0.00010 0.00001 -0.00009 3.59345 R5 4.73517 0.00001 -0.00004 0.00003 -0.00002 4.73515 R6 4.75997 -0.00001 -0.00011 -0.00003 -0.00013 4.75983 R7 3.63261 0.00003 -0.00015 0.00015 -0.00001 3.63260 R8 3.62083 -0.00001 0.00004 -0.00000 0.00004 3.62087 R9 2.62021 -0.00000 -0.00002 0.00001 -0.00001 2.62020 R10 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0.00036 -3.11614 D70 -0.00183 0.00001 0.00023 -0.00001 0.00022 -0.00161 D71 0.02218 0.00002 0.00028 0.00015 0.00042 0.02260 D72 3.13685 0.00003 0.00019 0.00009 0.00028 3.13713 D73 0.77133 0.00003 -0.00021 -0.00004 -0.00025 0.77108 D74 -1.53760 -0.00000 -0.00149 -0.00014 -0.00164 -1.53924 D75 -2.36749 0.00001 -0.00017 -0.00014 -0.00030 -2.36779 D76 1.60677 -0.00002 -0.00145 -0.00024 -0.00169 1.60508 D77 -2.31744 -0.00000 0.00028 -0.00008 0.00020 -2.31724 D78 1.89607 -0.00001 0.00027 -0.00012 0.00015 1.89623 D79 -0.22993 0.00000 0.00030 -0.00008 0.00022 -0.22971 D80 0.81281 -0.00001 0.00009 0.00000 0.00009 0.81290 D81 -1.25687 -0.00001 0.00008 -0.00004 0.00005 -1.25682 D82 2.90031 0.00000 0.00011 0.00000 0.00012 2.90043 D83 -3.08169 0.00000 0.00002 -0.00003 -0.00001 -3.08170 D84 -0.72082 0.00002 -0.00038 0.00000 -0.00037 -0.72119 D85 0.06957 0.00000 0.00018 -0.00010 0.00008 0.06965 D86 2.43044 0.00002 -0.00021 -0.00007 -0.00028 2.43015 D87 3.08024 -0.00000 -0.00003 0.00004 0.00001 3.08025 D88 -0.13695 -0.00001 0.00040 -0.00040 -0.00000 -0.13695 D89 -0.07116 -0.00001 -0.00019 0.00011 -0.00008 -0.07124 D90 2.99484 -0.00002 0.00023 -0.00033 -0.00009 2.99475 D91 0.99016 -0.00000 -0.00077 0.00004 -0.00073 0.98942 D92 -1.16028 -0.00000 -0.00077 0.00004 -0.00074 -1.16101 D93 3.04893 -0.00000 -0.00077 0.00005 -0.00071 3.04821 D94 3.08413 -0.00000 -0.00065 0.00004 -0.00061 3.08352 D95 0.93370 0.00000 -0.00066 0.00004 -0.00062 0.93308 D96 -1.14029 0.00000 -0.00065 0.00006 -0.00059 -1.14088 D97 -1.14136 -0.00000 -0.00074 0.00001 -0.00072 -1.14208 D98 2.99140 -0.00000 -0.00074 0.00002 -0.00073 2.99067 D99 0.91741 -0.00000 -0.00073 0.00003 -0.00070 0.91671 D100 -3.13018 -0.00000 -0.00005 -0.00002 -0.00007 -3.13025 D101 1.08765 -0.00000 -0.00002 -0.00002 -0.00004 1.08761 D102 -1.05530 -0.00000 -0.00008 -0.00001 -0.00009 -1.05538 D103 1.05188 0.00000 -0.00002 -0.00007 -0.00009 1.05178 D104 -1.01347 0.00000 0.00000 -0.00007 -0.00007 -1.01354 D105 3.12676 0.00000 -0.00005 -0.00006 -0.00011 3.12665 D106 -0.98204 -0.00000 -0.00004 -0.00004 -0.00009 -0.98212 D107 -3.04739 -0.00000 -0.00002 -0.00004 -0.00006 -3.04745 D108 1.09285 -0.00000 -0.00007 -0.00003 -0.00010 1.09274 D109 1.27716 0.00000 0.00001 0.00024 0.00025 1.27741 D110 -0.86195 0.00000 -0.00004 0.00026 0.00022 -0.86172 D111 -2.92723 -0.00000 -0.00005 0.00024 0.00019 -2.92704 D112 -2.88726 0.00000 -0.00005 0.00029 0.00023 -2.88703 D113 1.25682 0.00000 -0.00010 0.00030 0.00020 1.25702 D114 -0.80846 -0.00000 -0.00011 0.00028 0.00017 -0.80830 D115 -0.85209 0.00000 -0.00010 0.00029 0.00019 -0.85190 D116 -2.99120 0.00000 -0.00014 0.00031 0.00016 -2.99103 D117 1.22670 0.00000 -0.00016 0.00028 0.00013 1.22683 D118 0.07573 0.00000 0.00020 -0.00001 0.00019 0.07592 D119 -3.01192 -0.00000 0.00017 0.00001 0.00018 -3.01174 D120 3.11570 0.00000 0.00024 0.00006 0.00030 3.11599 D121 0.02804 -0.00000 0.00021 0.00008 0.00029 0.02833 D122 -0.07019 -0.00000 -0.00015 -0.00006 -0.00022 -0.07041 D123 3.06603 -0.00000 -0.00032 -0.00010 -0.00042 3.06561 D124 -3.10760 -0.00000 -0.00019 -0.00013 -0.00032 -3.10793 D125 0.02862 -0.00000 -0.00036 -0.00017 -0.00053 0.02809 D126 -1.52072 -0.00001 0.00014 -0.00031 -0.00017 -1.52090 D127 1.73081 0.00001 -0.00047 0.00032 -0.00015 1.73067 D128 1.52021 -0.00001 0.00018 -0.00024 -0.00006 1.52015 D129 -1.51144 0.00001 -0.00043 0.00039 -0.00003 -1.51147 D130 3.12486 -0.00000 -0.00003 0.00001 -0.00002 3.12484 D131 -0.03162 0.00000 -0.00009 0.00005 -0.00003 -0.03165 D132 -0.06981 0.00000 -0.00001 -0.00001 -0.00003 -0.06984 D133 3.05689 0.00000 -0.00007 0.00003 -0.00004 3.05686 D134 -0.79808 -0.00000 -0.00260 -0.00008 -0.00268 -0.80075 D135 -2.91693 -0.00000 -0.00254 -0.00010 -0.00263 -2.91956 D136 1.28304 -0.00001 -0.00253 -0.00012 -0.00264 1.28040 D137 2.39834 -0.00000 -0.00262 -0.00006 -0.00268 2.39567 D138 0.27949 -0.00001 -0.00256 -0.00007 -0.00264 0.27686 D139 -1.80372 -0.00001 -0.00255 -0.00010 -0.00265 -1.80637 D140 3.14010 -0.00000 -0.00002 -0.00005 -0.00007 3.14003 D141 -0.01629 -0.00000 -0.00006 -0.00002 -0.00008 -0.01637 D142 -0.01655 -0.00000 -0.00007 -0.00001 -0.00008 -0.01663 D143 3.11024 -0.00000 -0.00012 0.00003 -0.00009 3.11015 D144 -3.11806 0.00000 0.00009 -0.00001 0.00008 -3.11798 D145 0.02202 0.00000 0.00011 -0.00006 0.00005 0.02207 D146 0.00873 0.00000 0.00005 0.00003 0.00007 0.00880 D147 -3.13438 0.00000 0.00006 -0.00003 0.00004 -3.13434 D148 0.02056 0.00000 -0.00001 0.00010 0.00009 0.02065 D149 -3.11584 0.00000 0.00015 0.00014 0.00029 -3.11555 D150 -3.12253 0.00000 0.00001 0.00005 0.00006 -3.12247 D151 0.02426 0.00000 0.00017 0.00009 0.00026 0.02452 D152 2.30239 0.00000 0.00250 0.00005 0.00255 2.30494 D153 0.19278 0.00000 0.00241 0.00006 0.00246 0.19524 D154 -1.89760 0.00000 0.00249 0.00006 0.00255 -1.89505 D155 -0.84463 0.00000 0.00233 0.00001 0.00234 -0.84229 D156 -2.95425 -0.00000 0.00224 0.00001 0.00225 -2.95199 D157 1.23856 0.00000 0.00233 0.00002 0.00234 1.24091 D158 0.13648 0.00000 -0.00014 -0.00003 -0.00017 0.13631 D159 2.76823 0.00003 0.00080 0.00003 0.00083 2.76905 D160 -2.96611 -0.00001 -0.00009 -0.00013 -0.00022 -2.96633 D161 -0.33437 0.00002 0.00086 -0.00008 0.00078 -0.33359 D162 -0.13691 -0.00000 0.00015 0.00002 0.00017 -0.13674 D163 -3.03377 0.00001 0.00069 0.00028 0.00098 -3.03279 D164 2.96365 0.00001 0.00009 0.00013 0.00022 2.96387 D165 0.06679 0.00002 0.00064 0.00039 0.00103 0.06782 D166 1.23301 0.00001 -0.00066 0.00009 -0.00057 1.23244 D167 -0.80135 0.00000 -0.00070 0.00007 -0.00063 -0.80198 D168 -2.93183 0.00001 -0.00069 0.00010 -0.00060 -2.93242 D169 -1.86289 0.00000 -0.00060 -0.00003 -0.00063 -1.86351 D170 2.38593 -0.00001 -0.00064 -0.00004 -0.00069 2.38525 D171 0.25546 -0.00000 -0.00063 -0.00002 -0.00065 0.25481 D172 1.29768 0.00000 -0.00018 0.00028 0.00010 1.29778 D173 -1.76882 0.00000 -0.00004 0.00025 0.00021 -1.76861 D174 -2.24123 -0.00000 -0.00096 -0.00008 -0.00104 -2.24228 D175 0.97545 0.00000 -0.00082 -0.00012 -0.00094 0.97451 D176 -0.05935 -0.00001 -0.00019 0.00002 -0.00017 -0.05952 D177 3.11927 -0.00000 -0.00002 -0.00001 -0.00003 3.11924 D178 3.00721 -0.00001 -0.00033 0.00006 -0.00027 3.00695 D179 -0.09734 -0.00000 -0.00016 0.00003 -0.00013 -0.09748 D180 -3.12173 -0.00000 0.00006 -0.00003 0.00003 -3.12170 D181 0.07235 0.00000 0.00026 -0.00007 0.00019 0.07253 D182 0.09719 0.00000 0.00020 -0.00006 0.00014 0.09734 D183 -2.99191 0.00000 0.00040 -0.00011 0.00030 -2.99162 D184 2.81490 0.00000 0.00041 -0.00008 0.00034 2.81524 D185 0.70650 -0.00000 0.00037 -0.00008 0.00029 0.70679 D186 -1.38405 0.00000 0.00038 -0.00005 0.00033 -1.38372 D187 -0.36430 -0.00000 0.00024 -0.00004 0.00020 -0.36411 D188 -2.47271 -0.00000 0.00019 -0.00005 0.00015 -2.47256 D189 1.71993 0.00000 0.00020 -0.00002 0.00019 1.72012 D190 -3.11558 0.00000 0.00001 0.00001 0.00002 -3.11556 D191 0.03034 0.00000 0.00002 0.00001 0.00003 0.03037 D192 0.06268 0.00000 0.00018 -0.00002 0.00016 0.06284 D193 -3.07458 0.00000 0.00019 -0.00002 0.00016 -3.07442 D194 -3.13639 -0.00000 0.00008 -0.00006 0.00003 -3.13636 D195 0.03479 0.00000 0.00008 -0.00001 0.00006 0.03485 D196 0.00959 -0.00000 0.00009 -0.00005 0.00003 0.00962 D197 -3.10242 0.00000 0.00008 -0.00001 0.00007 -3.10235 D198 3.08480 -0.00000 -0.00008 0.00000 -0.00008 3.08473 D199 -0.03463 -0.00000 -0.00002 -0.00003 -0.00005 -0.03468 D200 -0.02721 0.00000 -0.00008 0.00004 -0.00004 -0.02725 D201 3.13654 0.00000 -0.00003 0.00002 -0.00001 3.13653 D202 -0.03056 0.00000 -0.00011 0.00006 -0.00005 -0.03061 D203 3.06094 -0.00000 -0.00030 0.00011 -0.00020 3.06075 D204 3.13291 0.00000 -0.00006 0.00003 -0.00003 3.13288 D205 -0.05877 -0.00000 -0.00025 0.00008 -0.00017 -0.05895 D206 -1.73581 0.00000 -0.00053 0.00020 -0.00034 -1.73614 D207 2.47497 -0.00000 -0.00054 0.00018 -0.00036 2.47461 D208 0.39531 0.00000 -0.00048 0.00018 -0.00030 0.39501 D209 1.45848 0.00000 -0.00033 0.00015 -0.00018 1.45829 D210 -0.61393 0.00000 -0.00034 0.00014 -0.00021 -0.61414 D211 -2.69359 0.00000 -0.00028 0.00013 -0.00015 -2.69374 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006361 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-1.397229D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 11:59:05 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.04D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.278100 -0.189089 -0.929021 2 13 0 2.797716 0.101243 0.782965 3 6 0 -1.207470 2.552563 -0.163360 4 6 0 -2.384325 3.285010 -0.195825 5 1 0 -3.317145 2.762880 -0.022901 6 6 0 -2.412745 4.664668 -0.462821 7 1 0 -3.361042 5.191697 -0.472118 8 6 0 -1.236082 5.317755 -0.721134 9 1 0 -1.223115 6.382720 -0.931650 10 6 0 -0.003361 4.615799 -0.727507 11 6 0 1.184032 5.342484 -0.997281 12 1 0 1.100649 6.406231 -1.198274 13 6 0 2.404861 4.719158 -0.999844 14 1 0 3.316178 5.271805 -1.203218 15 6 0 2.470056 3.339149 -0.737712 16 1 0 3.431486 2.838854 -0.739178 17 6 0 1.340461 2.583125 -0.468519 18 6 0 0.043224 3.196394 -0.453124 19 6 0 -2.018617 0.733089 1.231303 20 6 0 -1.912596 1.375325 2.626963 21 6 0 -1.706297 0.289491 3.709639 22 1 0 -0.827579 -0.321176 3.505338 23 1 0 -2.574044 -0.357295 3.820018 24 1 0 -1.541146 0.797117 4.664044 25 6 0 -3.221659 2.125179 2.961434 26 1 0 -3.113811 2.580085 3.950943 27 1 0 -4.073064 1.443534 2.999777 28 1 0 -3.430510 2.922962 2.246314 29 6 0 -0.721836 2.350628 2.716768 30 1 0 -0.897921 3.279374 2.176278 31 1 0 0.195589 1.894290 2.341089 32 1 0 -0.562228 2.602513 3.768520 33 6 0 -3.519016 -1.236716 1.706364 34 6 0 -4.910164 -1.029128 1.805733 35 6 0 -5.662751 -1.929141 2.565123 36 1 0 -6.732748 -1.769421 2.661126 37 6 0 -5.063020 -3.026963 3.178588 38 1 0 -5.661369 -3.716197 3.766461 39 6 0 -3.698680 -3.246351 3.020514 40 1 0 -3.230121 -4.113002 3.478559 41 6 0 -2.904859 -2.367490 2.274637 42 6 0 -5.596604 0.089008 1.061435 43 1 0 -5.068903 1.040904 1.144884 44 1 0 -6.614981 0.229894 1.431678 45 1 0 -5.659542 -0.137872 -0.008369 46 6 0 -1.437249 -2.664254 2.102571 47 1 0 -0.970556 -2.909465 3.061038 48 1 0 -0.888173 -1.829068 1.672126 49 1 0 -1.297913 -3.521017 1.435838 50 6 0 1.613155 0.294329 -1.214098 51 53 0 -3.864010 0.870865 -2.572056 52 53 0 -1.288021 -2.306120 -1.836575 53 53 0 2.101464 -0.720599 3.045377 54 53 0 5.218035 0.788101 0.662071 55 7 0 -1.347175 1.157877 0.119123 56 7 0 -2.764979 -0.331825 0.903613 57 7 0 1.576824 1.199939 -0.215781 58 7 0 2.282772 -0.798035 -0.828714 59 6 0 1.018678 0.552588 -2.559105 60 1 0 1.628421 1.296165 -3.080425 61 1 0 0.022929 0.985905 -2.445985 62 1 0 0.962935 -0.359962 -3.148711 63 6 0 2.636772 -1.910257 -1.636687 64 6 0 2.299162 -3.199119 -1.171924 65 6 0 1.654363 -3.397493 0.173277 66 6 0 2.616122 -4.300522 -1.967321 67 1 0 2.336080 -5.292319 -1.624637 68 6 0 3.284909 -4.143419 -3.179923 69 1 0 3.520142 -5.010118 -3.789880 70 6 0 3.680040 -2.874899 -3.586542 71 1 0 4.248036 -2.750954 -4.504390 72 6 0 3.383841 -1.739581 -2.820852 73 6 0 3.932994 -0.404345 -3.264447 74 1 0 3.306783 0.069984 -4.028205 75 1 0 4.923583 -0.542083 -3.705711 76 1 0 4.042128 0.293354 -2.431694 77 1 0 1.172486 -4.376455 0.231692 78 1 0 0.903494 -2.636605 0.380087 79 1 0 2.399969 -3.346407 0.975345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544792 0.0337681 0.0329702 Leave Link 202 at Sun Oct 29 11:59:05 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.4955598406 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648031907 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.2307566499 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 11:59:06 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30028 LenP2D= 87659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 776 779 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 11:59:09 2023, MaxMem= 1073741824 cpu: 24.0 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 11:59:09 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000406 0.000062 0.000034 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 11:59:09 2023, MaxMem= 1073741824 cpu: 5.2 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28633981458 DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28633981458 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=2.82D-04 OVMax= 3.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.83D-06 CP: 1.00D+00 E= -2029.28634517208 Delta-E= -0.000005357499 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634517208 IErMin= 2 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 2.82D-06 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= 0.160 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=4.02D-05 DE=-5.36D-06 OVMax= 7.89D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.08D+00 E= -2029.28634520866 Delta-E= -0.000000036580 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28634520866 IErMin= 3 ErrMin= 4.44D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.631D+00 0.417D+00 Coeff: -0.484D-01 0.631D+00 0.417D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=3.71D-05 DE=-3.66D-08 OVMax= 7.16D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.09D+00 5.53D-01 E= -2029.28634524127 Delta-E= -0.000000032610 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634524127 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.131D+00 0.245D+00 0.635D+00 Coeff: -0.113D-01 0.131D+00 0.245D+00 0.635D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.11D-05 DE=-3.26D-08 OVMax= 1.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.91D-08 CP: 1.00D+00 1.10D+00 6.28D-01 7.57D-01 E= -2029.28634524390 Delta-E= -0.000000002638 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634524390 IErMin= 5 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.186D-01 0.120D+00 0.417D+00 0.447D+00 Coeff: -0.234D-02 0.186D-01 0.120D+00 0.417D+00 0.447D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=5.54D-06 DE=-2.64D-09 OVMax= 9.65D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.10D+00 6.39D-01 7.91D-01 5.21D-01 E= -2029.28634524467 Delta-E= -0.000000000766 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634524467 IErMin= 6 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 7.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.114D-01 0.376D-01 0.159D+00 0.292D+00 0.523D+00 Coeff: 0.415D-03-0.114D-01 0.376D-01 0.159D+00 0.292D+00 0.523D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.28D-06 DE=-7.66D-10 OVMax= 3.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.10D+00 6.43D-01 8.01D-01 5.82D-01 CP: 5.79D-01 E= -2029.28634524472 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634524472 IErMin= 7 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 9.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.929D-02 0.121D-01 0.584D-01 0.144D+00 0.340D+00 Coeff-Com: 0.455D+00 Coeff: 0.492D-03-0.929D-02 0.121D-01 0.584D-01 0.144D+00 0.340D+00 Coeff: 0.455D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=5.80D-07 DE=-5.09D-11 OVMax= 1.21D-06 SCF Done: E(RB3LYP) = -2029.28634524 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0225 KE= 1.984618942678D+03 PE=-1.593209139344D+04 EE= 6.309955348863D+03 Leave Link 502 at Sun Oct 29 12:02:02 2023, MaxMem= 1073741824 cpu: 1379.5 elap: 172.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30028 LenP2D= 87659. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 12:02:04 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 12:02:04 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 12:03:40 2023, MaxMem= 1073741824 cpu: 760.3 elap: 95.2 (Enter /opt/g16/l716.exe) Dipole =-1.01463942D+00 1.16007979D+00 2.15618857D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000037745 -0.000004936 -0.000005355 2 13 -0.000022659 -0.000032084 -0.000028514 3 6 -0.000033044 0.000009501 0.000029597 4 6 0.000004177 0.000000054 0.000003149 5 1 -0.000000885 0.000002320 -0.000000982 6 6 0.000000093 0.000001108 -0.000000785 7 1 -0.000000116 -0.000000161 0.000001281 8 6 -0.000002924 -0.000002087 0.000001195 9 1 0.000000557 0.000000257 -0.000000795 10 6 0.000003933 0.000001111 0.000000491 11 6 -0.000003550 -0.000001141 -0.000001658 12 1 0.000001046 0.000000536 -0.000000433 13 6 0.000005952 0.000004095 0.000000411 14 1 0.000000463 -0.000000594 -0.000001636 15 6 0.000001860 -0.000009086 -0.000003921 16 1 -0.000000874 0.000000685 0.000002720 17 6 0.000035946 -0.000001875 -0.000051794 18 6 0.000005358 0.000004584 0.000000436 19 6 -0.000019170 -0.000010108 -0.000018348 20 6 0.000002395 0.000006022 0.000011657 21 6 0.000001452 -0.000005656 -0.000004977 22 1 0.000000859 -0.000000172 0.000000674 23 1 0.000000957 -0.000002429 0.000003264 24 1 0.000001025 -0.000000945 0.000002007 25 6 -0.000003244 -0.000000979 0.000000080 26 1 0.000003329 0.000000449 0.000000347 27 1 0.000001097 -0.000000131 -0.000000191 28 1 -0.000001482 -0.000001590 0.000000829 29 6 -0.000003304 0.000001645 -0.000004735 30 1 -0.000000780 0.000001636 0.000002118 31 1 -0.000001162 0.000002178 0.000002717 32 1 0.000000298 0.000000033 0.000002743 33 6 -0.000041882 -0.000024881 -0.000016224 34 6 0.000019776 -0.000005441 0.000004000 35 6 -0.000000703 0.000014153 0.000002972 36 1 -0.000000109 -0.000003009 0.000001301 37 6 -0.000012062 -0.000006460 -0.000004579 38 1 0.000000829 0.000000472 0.000001355 39 6 0.000014114 -0.000006195 0.000001140 40 1 -0.000002229 0.000001096 0.000000312 41 6 0.000000853 0.000017610 0.000002078 42 6 0.000003995 -0.000005691 0.000000024 43 1 0.000000317 0.000000422 -0.000001054 44 1 -0.000000981 -0.000002237 0.000002766 45 1 -0.000004261 0.000003896 -0.000000645 46 6 -0.000001984 -0.000002187 -0.000001102 47 1 -0.000002230 -0.000000412 0.000001684 48 1 -0.000005176 0.000000766 0.000001686 49 1 -0.000003342 -0.000001426 0.000000856 50 6 -0.000012208 -0.000000842 -0.000011831 51 53 0.000005264 0.000002982 0.000001201 52 53 -0.000007721 -0.000000801 -0.000000197 53 53 0.000013928 -0.000001920 0.000005808 54 53 0.000002390 0.000006495 -0.000000276 55 7 0.000041561 -0.000012580 -0.000045479 56 7 0.000060051 0.000020232 0.000023169 57 7 -0.000048458 0.000029492 0.000097237 58 7 0.000054255 -0.000010608 0.000003008 59 6 0.000004150 -0.000000793 0.000003503 60 1 -0.000002258 0.000000197 -0.000000984 61 1 0.000000547 0.000001399 -0.000000390 62 1 0.000003764 -0.000001024 -0.000001565 63 6 -0.000027290 0.000024881 0.000003881 64 6 0.000002792 -0.000004367 0.000000114 65 6 -0.000009874 -0.000013046 -0.000003590 66 6 -0.000001229 -0.000001094 -0.000000774 67 1 0.000001850 0.000002568 -0.000001005 68 6 0.000001009 0.000000884 0.000002945 69 1 -0.000004099 0.000002786 -0.000000034 70 6 -0.000002063 -0.000002574 -0.000002170 71 1 -0.000001029 -0.000000816 -0.000000575 72 6 0.000007027 -0.000001016 -0.000009099 73 6 -0.000004245 -0.000001421 0.000005680 74 1 0.000003326 -0.000001156 -0.000002305 75 1 0.000000649 0.000001650 -0.000001238 76 1 -0.000002990 -0.000000293 -0.000002723 77 1 0.000001788 0.000001921 0.000000076 78 1 0.000012859 0.000011247 -0.000003287 79 1 0.000001471 0.000004897 0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097237 RMS 0.000013446 Leave Link 716 at Sun Oct 29 12:03:40 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083415 RMS 0.000012369 Search for a local minimum. Step number 83 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12369D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -1.57D-07 DEPred=-1.40D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.05D-02 DXMaxT set to 7.94D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 -1 ITU= 1 -1 0 Eigenvalues --- 0.00039 0.00074 0.00125 0.00223 0.00267 Eigenvalues --- 0.00312 0.00348 0.00479 0.00516 0.00716 Eigenvalues --- 0.00878 0.01195 0.01480 0.01507 0.01554 Eigenvalues --- 0.01567 0.01588 0.01637 0.01652 0.01742 Eigenvalues --- 0.01760 0.01824 0.01882 0.01905 0.01942 Eigenvalues --- 0.01971 0.01997 0.02017 0.02035 0.02057 Eigenvalues --- 0.02072 0.02087 0.02104 0.02105 0.02106 Eigenvalues --- 0.02130 0.02135 0.02144 0.02149 0.02155 Eigenvalues --- 0.02163 0.02211 0.02254 0.02292 0.02393 Eigenvalues --- 0.02434 0.02635 0.02855 0.03248 0.03693 Eigenvalues --- 0.04019 0.04612 0.05116 0.05235 0.05272 Eigenvalues --- 0.05303 0.05591 0.05762 0.05790 0.05824 Eigenvalues --- 0.05852 0.06203 0.06447 0.06939 0.07073 Eigenvalues --- 0.07160 0.07189 0.07303 0.07329 0.07390 Eigenvalues --- 0.07441 0.07487 0.07746 0.07933 0.08418 Eigenvalues --- 0.08561 0.08636 0.08898 0.09100 0.10556 Eigenvalues --- 0.11886 0.12483 0.13336 0.14086 0.14980 Eigenvalues --- 0.15261 0.15340 0.15670 0.15821 0.15880 Eigenvalues --- 0.15934 0.15962 0.15976 0.15982 0.15994 Eigenvalues --- 0.15995 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16014 0.16022 0.16027 0.16031 0.16034 Eigenvalues --- 0.16048 0.16062 0.16070 0.16110 0.16125 Eigenvalues --- 0.16148 0.16160 0.16200 0.16245 0.16373 Eigenvalues --- 0.16430 0.16738 0.17128 0.18718 0.18886 Eigenvalues --- 0.19286 0.20215 0.21823 0.22069 0.22092 Eigenvalues --- 0.22193 0.22295 0.23208 0.23457 0.23506 Eigenvalues --- 0.23667 0.23936 0.24110 0.24194 0.24778 Eigenvalues --- 0.24942 0.25118 0.25158 0.25317 0.25536 Eigenvalues --- 0.25987 0.26364 0.27971 0.28685 0.28940 Eigenvalues --- 0.29048 0.29923 0.31807 0.31922 0.32138 Eigenvalues --- 0.32728 0.32871 0.32968 0.33041 0.33147 Eigenvalues --- 0.33216 0.33385 0.33521 0.33544 0.33664 Eigenvalues --- 0.33707 0.33777 0.33833 0.33895 0.33949 Eigenvalues --- 0.33978 0.34007 0.34013 0.34038 0.34054 Eigenvalues --- 0.34076 0.34092 0.34175 0.34286 0.34589 Eigenvalues --- 0.34766 0.34775 0.34816 0.34819 0.34825 Eigenvalues --- 0.34845 0.34947 0.34975 0.34987 0.35016 Eigenvalues --- 0.35065 0.35101 0.35181 0.35462 0.35548 Eigenvalues --- 0.35782 0.36449 0.37709 0.38064 0.39330 Eigenvalues --- 0.39781 0.39987 0.40326 0.40744 0.41188 Eigenvalues --- 0.41332 0.41646 0.42091 0.42306 0.42509 Eigenvalues --- 0.42876 0.43053 0.44061 0.44881 0.45188 Eigenvalues --- 0.45301 0.45485 0.45929 0.46177 0.46249 Eigenvalues --- 0.46504 0.46703 0.48739 0.49839 0.50029 Eigenvalues --- 0.52276 0.59931 0.62362 0.75726 0.88200 Eigenvalues --- 3.95124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.46152732D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.57D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4491444574D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.58D-08 Info= 0 Equed=N FErr= 3.60D-11 BErr= 8.48D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.76D-08 Info= 0 Equed=N FErr= 3.57D-11 BErr= 5.63D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.15D-08 Info= 0 Equed=N FErr= 1.40D-11 BErr= 1.11D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.88D-08 Info= 0 Equed=N FErr= 1.63D-11 BErr= 6.00D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.72D-08 Info= 0 Equed=N FErr= 2.06D-11 BErr= 5.78D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.19D-07 Info= 0 Equed=N FErr= 7.96D-13 BErr= 5.53D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07264 0.61168 -0.70697 -0.09099 0.11364 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084423 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 6.04D-03 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75752 0.00000 0.00000 0.00005 0.00005 4.75758 R2 4.73780 0.00000 0.00008 -0.00002 0.00006 4.73786 R3 3.67383 -0.00001 0.00022 -0.00005 0.00017 3.67399 R4 3.59345 0.00000 -0.00010 0.00005 -0.00005 3.59340 R5 4.73515 0.00000 -0.00002 -0.00001 -0.00003 4.73512 R6 4.75983 -0.00000 -0.00008 -0.00002 -0.00010 4.75974 R7 3.63260 0.00002 -0.00018 0.00019 0.00001 3.63261 R8 3.62087 -0.00001 0.00004 -0.00001 0.00003 3.62091 R9 2.62020 0.00000 -0.00001 0.00001 -0.00001 2.62019 R10 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0.00006 0.00030 -3.11585 D70 -0.00161 0.00001 0.00017 0.00004 0.00020 -0.00140 D71 0.02260 0.00003 0.00021 0.00011 0.00033 0.02293 D72 3.13713 0.00003 0.00014 0.00009 0.00024 3.13737 D73 0.77108 0.00004 -0.00018 0.00004 -0.00014 0.77094 D74 -1.53924 0.00000 -0.00129 -0.00003 -0.00132 -1.54055 D75 -2.36779 0.00002 -0.00015 -0.00002 -0.00017 -2.36796 D76 1.60508 -0.00001 -0.00126 -0.00008 -0.00135 1.60373 D77 -2.31724 0.00000 0.00047 -0.00030 0.00017 -2.31707 D78 1.89623 0.00000 0.00045 -0.00028 0.00016 1.89639 D79 -0.22971 0.00000 0.00044 -0.00024 0.00020 -0.22951 D80 0.81290 -0.00001 0.00022 -0.00006 0.00016 0.81306 D81 -1.25682 -0.00000 0.00019 -0.00004 0.00015 -1.25667 D82 2.90043 -0.00000 0.00018 0.00000 0.00019 2.90062 D83 -3.08170 -0.00000 -0.00008 0.00005 -0.00004 -3.08174 D84 -0.72119 0.00002 -0.00052 0.00019 -0.00033 -0.72152 D85 0.06965 -0.00000 0.00013 -0.00016 -0.00003 0.06962 D86 2.43015 0.00003 -0.00030 -0.00001 -0.00031 2.42984 D87 3.08025 0.00001 0.00008 -0.00004 0.00003 3.08029 D88 -0.13695 -0.00001 0.00037 -0.00060 -0.00023 -0.13717 D89 -0.07124 0.00000 -0.00014 0.00017 0.00002 -0.07122 D90 2.99475 -0.00002 0.00015 -0.00039 -0.00024 2.99450 D91 0.98942 -0.00000 -0.00068 0.00022 -0.00047 0.98895 D92 -1.16101 0.00000 -0.00069 0.00024 -0.00046 -1.16147 D93 3.04821 0.00000 -0.00068 0.00023 -0.00046 3.04776 D94 3.08352 -0.00000 -0.00059 0.00018 -0.00041 3.08311 D95 0.93308 0.00000 -0.00060 0.00020 -0.00040 0.93268 D96 -1.14088 0.00000 -0.00059 0.00019 -0.00040 -1.14128 D97 -1.14208 0.00000 -0.00066 0.00020 -0.00045 -1.14253 D98 2.99067 0.00000 -0.00066 0.00022 -0.00044 2.99023 D99 0.91671 0.00000 -0.00065 0.00021 -0.00044 0.91627 D100 -3.13025 0.00000 -0.00002 -0.00007 -0.00009 -3.13034 D101 1.08761 0.00000 -0.00000 -0.00007 -0.00007 1.08754 D102 -1.05538 0.00000 -0.00004 -0.00006 -0.00010 -1.05548 D103 1.05178 0.00000 0.00001 -0.00009 -0.00008 1.05170 D104 -1.01354 0.00000 0.00002 -0.00009 -0.00006 -1.01360 D105 3.12665 0.00000 -0.00001 -0.00007 -0.00009 3.12656 D106 -0.98212 -0.00000 0.00003 -0.00013 -0.00011 -0.98223 D107 -3.04745 -0.00000 0.00004 -0.00013 -0.00009 -3.04754 D108 1.09274 -0.00000 0.00001 -0.00012 -0.00011 1.09263 D109 1.27741 -0.00000 0.00001 0.00002 0.00003 1.27744 D110 -0.86172 0.00000 -0.00005 0.00006 0.00002 -0.86171 D111 -2.92704 -0.00000 -0.00004 0.00003 -0.00001 -2.92705 D112 -2.88703 -0.00000 -0.00007 0.00008 0.00000 -2.88703 D113 1.25702 0.00000 -0.00013 0.00012 -0.00001 1.25701 D114 -0.80830 -0.00000 -0.00012 0.00009 -0.00003 -0.80833 D115 -0.85190 0.00000 -0.00010 0.00009 -0.00001 -0.85191 D116 -2.99103 0.00000 -0.00016 0.00013 -0.00002 -2.99106 D117 1.22683 0.00000 -0.00015 0.00010 -0.00005 1.22678 D118 0.07592 0.00000 0.00012 0.00001 0.00013 0.07605 D119 -3.01174 -0.00000 0.00010 -0.00002 0.00008 -3.01166 D120 3.11599 -0.00000 0.00013 0.00000 0.00014 3.11613 D121 0.02833 -0.00000 0.00012 -0.00002 0.00009 0.02843 D122 -0.07041 -0.00000 -0.00009 -0.00005 -0.00013 -0.07054 D123 3.06561 -0.00000 -0.00010 -0.00010 -0.00020 3.06541 D124 -3.10793 -0.00000 -0.00010 -0.00003 -0.00013 -3.10806 D125 0.02809 -0.00000 -0.00012 -0.00008 -0.00021 0.02788 D126 -1.52090 -0.00001 0.00017 -0.00036 -0.00018 -1.52108 D127 1.73067 0.00001 -0.00025 0.00046 0.00020 1.73087 D128 1.52015 -0.00001 0.00019 -0.00037 -0.00018 1.51998 D129 -1.51147 0.00001 -0.00023 0.00045 0.00021 -1.51126 D130 3.12484 0.00000 -0.00002 0.00001 -0.00001 3.12483 D131 -0.03165 0.00000 -0.00006 0.00003 -0.00003 -0.03168 D132 -0.06984 0.00000 -0.00001 0.00004 0.00003 -0.06980 D133 3.05686 0.00000 -0.00005 0.00006 0.00001 3.05687 D134 -0.80075 -0.00000 -0.00246 -0.00002 -0.00248 -0.80323 D135 -2.91956 -0.00000 -0.00239 -0.00004 -0.00243 -2.92199 D136 1.28040 -0.00000 -0.00239 -0.00006 -0.00245 1.27795 D137 2.39567 -0.00000 -0.00247 -0.00005 -0.00252 2.39314 D138 0.27686 -0.00000 -0.00240 -0.00007 -0.00247 0.27439 D139 -1.80637 -0.00000 -0.00240 -0.00009 -0.00249 -1.80886 D140 3.14003 -0.00000 0.00001 -0.00003 -0.00003 3.14001 D141 -0.01637 -0.00000 -0.00002 -0.00004 -0.00006 -0.01644 D142 -0.01663 -0.00000 -0.00004 -0.00001 -0.00005 -0.01668 D143 3.11015 -0.00000 -0.00007 -0.00002 -0.00009 3.11006 D144 -3.11798 0.00000 0.00005 0.00002 0.00007 -3.11790 D145 0.02207 0.00000 0.00005 0.00001 0.00006 0.02214 D146 0.00880 0.00000 0.00002 0.00001 0.00003 0.00883 D147 -3.13434 -0.00000 0.00003 -0.00000 0.00002 -3.13431 D148 0.02065 0.00000 -0.00000 0.00004 0.00003 0.02068 D149 -3.11555 0.00000 0.00001 0.00009 0.00010 -3.11544 D150 -3.12247 0.00000 0.00000 0.00002 0.00002 -3.12244 D151 0.02452 0.00000 0.00002 0.00007 0.00009 0.02462 D152 2.30494 0.00000 0.00039 -0.00004 0.00035 2.30529 D153 0.19524 -0.00000 0.00035 -0.00005 0.00030 0.19554 D154 -1.89505 0.00000 0.00038 -0.00004 0.00034 -1.89471 D155 -0.84229 -0.00000 0.00037 -0.00010 0.00028 -0.84201 D156 -2.95199 -0.00000 0.00033 -0.00011 0.00023 -2.95177 D157 1.24091 -0.00000 0.00036 -0.00009 0.00027 1.24117 D158 0.13631 0.00000 -0.00017 0.00006 -0.00012 0.13620 D159 2.76905 0.00004 0.00064 0.00007 0.00071 2.76976 D160 -2.96633 -0.00001 -0.00020 0.00006 -0.00014 -2.96647 D161 -0.33359 0.00003 0.00061 0.00007 0.00069 -0.33290 D162 -0.13674 -0.00000 0.00018 -0.00006 0.00012 -0.13662 D163 -3.03279 -0.00000 0.00061 0.00021 0.00082 -3.03197 D164 2.96387 0.00001 0.00021 -0.00007 0.00014 2.96402 D165 0.06782 0.00001 0.00063 0.00021 0.00085 0.06867 D166 1.23244 0.00001 -0.00043 -0.00004 -0.00047 1.23197 D167 -0.80198 0.00001 -0.00047 -0.00002 -0.00049 -0.80248 D168 -2.93242 0.00001 -0.00046 -0.00002 -0.00048 -2.93290 D169 -1.86351 -0.00000 -0.00046 -0.00004 -0.00050 -1.86401 D170 2.38525 -0.00000 -0.00050 -0.00002 -0.00052 2.38473 D171 0.25481 -0.00000 -0.00049 -0.00001 -0.00050 0.25431 D172 1.29778 0.00001 -0.00022 0.00030 0.00007 1.29785 D173 -1.76861 0.00000 -0.00008 0.00023 0.00016 -1.76845 D174 -2.24228 0.00001 -0.00084 -0.00009 -0.00093 -2.24321 D175 0.97451 0.00001 -0.00069 -0.00015 -0.00084 0.97367 D176 -0.05952 -0.00000 -0.00016 -0.00000 -0.00016 -0.05968 D177 3.11924 -0.00000 -0.00003 0.00000 -0.00003 3.11921 D178 3.00695 0.00000 -0.00030 0.00006 -0.00024 3.00670 D179 -0.09748 0.00000 -0.00018 0.00006 -0.00012 -0.09759 D180 -3.12170 -0.00000 0.00006 -0.00002 0.00004 -3.12166 D181 0.07253 -0.00000 0.00028 -0.00012 0.00016 0.07270 D182 0.09734 -0.00000 0.00021 -0.00008 0.00013 0.09747 D183 -2.99162 -0.00000 0.00043 -0.00018 0.00025 -2.99136 D184 2.81524 -0.00000 0.00051 -0.00029 0.00022 2.81546 D185 0.70679 -0.00000 0.00048 -0.00029 0.00019 0.70697 D186 -1.38372 0.00000 0.00045 -0.00024 0.00021 -1.38351 D187 -0.36411 -0.00000 0.00039 -0.00029 0.00010 -0.36401 D188 -2.47256 -0.00000 0.00035 -0.00029 0.00006 -2.47250 D189 1.72012 0.00000 0.00032 -0.00024 0.00008 1.72020 D190 -3.11556 0.00000 0.00001 0.00001 0.00002 -3.11554 D191 0.03037 -0.00000 0.00003 -0.00001 0.00002 0.03039 D192 0.06284 -0.00000 0.00013 0.00001 0.00014 0.06298 D193 -3.07442 -0.00000 0.00015 -0.00001 0.00015 -3.07427 D194 -3.13636 -0.00000 0.00008 -0.00005 0.00003 -3.13633 D195 0.03485 -0.00000 0.00009 -0.00003 0.00006 0.03491 D196 0.00962 -0.00000 0.00010 -0.00007 0.00003 0.00965 D197 -3.10235 -0.00000 0.00011 -0.00005 0.00006 -3.10229 D198 3.08473 -0.00000 -0.00010 0.00003 -0.00007 3.08466 D199 -0.03468 0.00000 -0.00005 0.00001 -0.00004 -0.03472 D200 -0.02725 0.00000 -0.00008 0.00004 -0.00004 -0.02729 D201 3.13653 0.00000 -0.00004 0.00003 -0.00001 3.13652 D202 -0.03061 0.00000 -0.00010 0.00005 -0.00005 -0.03067 D203 3.06075 0.00000 -0.00031 0.00014 -0.00017 3.06058 D204 3.13288 0.00000 -0.00005 0.00003 -0.00002 3.13286 D205 -0.05895 0.00000 -0.00026 0.00012 -0.00014 -0.05909 D206 -1.73614 0.00000 -0.00049 0.00019 -0.00029 -1.73644 D207 2.47461 0.00000 -0.00049 0.00019 -0.00031 2.47430 D208 0.39501 0.00000 -0.00044 0.00018 -0.00025 0.39476 D209 1.45829 0.00000 -0.00027 0.00010 -0.00017 1.45812 D210 -0.61414 0.00000 -0.00027 0.00009 -0.00018 -0.61432 D211 -2.69374 0.00000 -0.00022 0.00009 -0.00013 -2.69387 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006045 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-9.630648D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 12:03:40 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.73D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277503 -0.189645 -0.928917 2 13 0 2.797849 0.101424 0.783153 3 6 0 -1.207247 2.552498 -0.164528 4 6 0 -2.384200 3.284744 -0.197743 5 1 0 -3.316994 2.762580 -0.024775 6 6 0 -2.412756 4.664266 -0.465434 7 1 0 -3.361138 5.191131 -0.475321 8 6 0 -1.236108 5.317432 -0.723591 9 1 0 -1.223237 6.382307 -0.934566 10 6 0 -0.003266 4.615676 -0.729178 11 6 0 1.184118 5.342473 -0.998671 12 1 0 1.100640 6.406130 -1.200100 13 6 0 2.405066 4.719373 -1.000414 14 1 0 3.316371 5.272126 -1.203546 15 6 0 2.470380 3.339459 -0.737837 16 1 0 3.431866 2.839273 -0.738810 17 6 0 1.340785 2.583321 -0.468964 18 6 0 0.043441 3.196386 -0.454231 19 6 0 -2.018767 0.733887 1.230951 20 6 0 -1.913205 1.376956 2.626270 21 6 0 -1.707217 0.291723 3.709621 22 1 0 -0.828697 -0.319362 3.505724 23 1 0 -2.575179 -0.354715 3.820372 24 1 0 -1.541909 0.799872 4.663719 25 6 0 -3.222345 2.127008 2.959976 26 1 0 -3.114759 2.582387 3.949295 27 1 0 -4.073788 1.445422 2.998416 28 1 0 -3.430940 2.924445 2.244399 29 6 0 -0.722510 2.352376 2.715827 30 1 0 -0.898531 3.280784 2.174738 31 1 0 0.195056 1.895895 2.340683 32 1 0 -0.563224 2.604909 3.767473 33 6 0 -3.519338 -1.235555 1.706735 34 6 0 -4.910520 -1.027912 1.805534 35 6 0 -5.663300 -1.927327 2.565418 36 1 0 -6.733327 -1.767566 2.660998 37 6 0 -5.063701 -3.024667 3.179900 38 1 0 -5.662188 -3.713438 3.768174 39 6 0 -3.699337 -3.244199 3.022297 40 1 0 -3.230911 -4.110523 3.481094 41 6 0 -2.905320 -2.365907 2.275934 42 6 0 -5.596631 0.089690 1.060133 43 1 0 -5.070229 1.042193 1.145073 44 1 0 -6.615955 0.229270 1.428245 45 1 0 -5.657000 -0.136862 -0.009880 46 6 0 -1.437707 -2.662917 2.104320 47 1 0 -0.971251 -2.907775 3.062988 48 1 0 -0.888439 -1.828000 1.673597 49 1 0 -1.298380 -3.519987 1.437984 50 6 0 1.612792 0.294103 -1.213700 51 53 0 -3.862206 0.869455 -2.573711 52 53 0 -1.287986 -2.307645 -1.834906 53 53 0 2.100790 -0.718411 3.046024 54 53 0 5.218387 0.787106 0.661065 55 7 0 -1.346813 1.157954 0.118787 56 7 0 -2.765114 -0.331137 0.903590 57 7 0 1.577330 1.200259 -0.215901 58 7 0 2.281984 -0.798398 -0.827947 59 6 0 1.017933 0.551848 -2.558639 60 1 0 1.627534 1.295156 -3.080493 61 1 0 0.022237 0.985267 -2.445462 62 1 0 0.961962 -0.360955 -3.147828 63 6 0 2.635963 -1.910901 -1.635496 64 6 0 2.298854 -3.199609 -1.169931 65 6 0 1.654809 -3.397422 0.175714 66 6 0 2.615741 -4.301353 -1.964880 67 1 0 2.336059 -5.293034 -1.621569 68 6 0 3.284006 -4.144730 -3.177828 69 1 0 3.519165 -5.011690 -3.787441 70 6 0 3.678749 -2.876336 -3.585222 71 1 0 4.246407 -2.752753 -4.503328 72 6 0 3.382626 -1.740689 -2.820001 73 6 0 3.931585 -0.405631 -3.264405 74 1 0 3.305304 0.068254 -4.028376 75 1 0 4.922156 -0.543535 -3.705662 76 1 0 4.040753 0.292548 -2.432061 77 1 0 1.173341 -4.376529 0.234972 78 1 0 0.903770 -2.636695 0.382486 79 1 0 2.400814 -3.345573 0.977369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544771 0.0337713 0.0329741 Leave Link 202 at Sun Oct 29 12:03:40 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.5802061950 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648119931 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.3153942019 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 12:03:40 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 783 786 786 787 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 12:03:44 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 12:03:44 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000268 0.000048 0.000035 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 12:03:44 2023, MaxMem= 1073741824 cpu: 5.2 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28634181809 DIIS: error= 3.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28634181809 IErMin= 1 ErrMin= 3.03D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=2.76D-04 OVMax= 3.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 E= -2029.28634521970 Delta-E= -0.000003401606 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634521970 IErMin= 2 ErrMin= 4.31D-06 ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-01 0.107D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=3.80D-05 DE=-3.40D-06 OVMax= 6.04D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 1.08D+00 E= -2029.28634524367 Delta-E= -0.000000023971 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28634524367 IErMin= 3 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.623D+00 0.425D+00 Coeff: -0.476D-01 0.623D+00 0.425D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.93D-05 DE=-2.40D-08 OVMax= 5.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.09D+00 5.69D-01 E= -2029.28634526390 Delta-E= -0.000000020234 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634526390 IErMin= 4 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.136D+00 0.250D+00 0.627D+00 Coeff: -0.117D-01 0.136D+00 0.250D+00 0.627D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=8.66D-06 DE=-2.02D-08 OVMax= 1.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.41D-08 CP: 1.00D+00 1.09D+00 6.35D-01 7.47D-01 E= -2029.28634526572 Delta-E= -0.000000001811 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634526572 IErMin= 5 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.184D-01 0.116D+00 0.395D+00 0.473D+00 Coeff: -0.230D-02 0.184D-01 0.116D+00 0.395D+00 0.473D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.40D-06 DE=-1.81D-09 OVMax= 6.34D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 1.09D+00 6.47D-01 7.82D-01 5.66D-01 E= -2029.28634526609 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634526609 IErMin= 6 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 4.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.108D-01 0.365D-01 0.153D+00 0.311D+00 0.511D+00 Coeff: 0.372D-03-0.108D-01 0.365D-01 0.153D+00 0.311D+00 0.511D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.13D-06 DE=-3.72D-10 OVMax= 2.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.47D-09 CP: 1.00D+00 1.09D+00 6.51D-01 7.93D-01 6.05D-01 CP: 5.70D-01 E= -2029.28634526611 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2029.28634526611 IErMin= 7 ErrMin= 6.66D-08 ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-12 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.867D-02 0.111D-01 0.531D-01 0.146D+00 0.315D+00 Coeff-Com: 0.483D+00 Coeff: 0.455D-03-0.867D-02 0.111D-01 0.531D-01 0.146D+00 0.315D+00 Coeff: 0.483D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=3.94D-07 DE=-2.46D-11 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -2029.28634527 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0225 KE= 1.984619010383D+03 PE=-1.593226068956D+04 EE= 6.310039939709D+03 Leave Link 502 at Sun Oct 29 12:06:36 2023, MaxMem= 1073741824 cpu: 1373.1 elap: 172.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87659. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 12:06:39 2023, MaxMem= 1073741824 cpu: 16.0 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 12:06:39 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 12:08:14 2023, MaxMem= 1073741824 cpu: 759.0 elap: 95.0 (Enter /opt/g16/l716.exe) Dipole =-1.01496086D+00 1.16088825D+00 2.16293733D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000047410 -0.000002491 0.000002268 2 13 -0.000004831 -0.000017564 -0.000012792 3 6 -0.000041657 0.000009044 0.000026386 4 6 0.000009327 0.000001375 0.000002778 5 1 -0.000001132 0.000000940 0.000001507 6 6 0.000002481 -0.000000067 -0.000000809 7 1 0.000000060 -0.000000175 0.000001245 8 6 -0.000004785 -0.000002358 0.000002260 9 1 0.000000320 0.000000616 -0.000001410 10 6 0.000004883 0.000001627 0.000000304 11 6 -0.000005193 -0.000000183 -0.000001182 12 1 0.000001507 0.000000659 -0.000000595 13 6 0.000005587 0.000005950 0.000000026 14 1 -0.000000354 -0.000001117 -0.000001750 15 6 0.000002470 -0.000010209 -0.000003098 16 1 -0.000002885 0.000001247 0.000001021 17 6 0.000030163 -0.000001839 -0.000054402 18 6 0.000007216 0.000002562 -0.000000106 19 6 -0.000018851 -0.000001073 -0.000011740 20 6 -0.000005514 0.000004797 0.000010378 21 6 0.000001416 -0.000002923 -0.000007372 22 1 -0.000002484 0.000001637 0.000000892 23 1 -0.000001035 -0.000003928 0.000002605 24 1 0.000003266 0.000000206 0.000002246 25 6 -0.000005817 -0.000003464 -0.000000631 26 1 0.000004619 0.000002003 0.000000413 27 1 0.000000757 -0.000002264 -0.000001183 28 1 -0.000000432 0.000000062 0.000001426 29 6 0.000001977 -0.000002201 -0.000007056 30 1 -0.000002012 0.000002213 0.000001816 31 1 -0.000004084 0.000000224 0.000003772 32 1 0.000000305 -0.000000312 0.000002699 33 6 -0.000047403 -0.000009839 -0.000006416 34 6 0.000016787 -0.000000661 0.000003792 35 6 0.000000331 0.000010944 0.000004001 36 1 0.000000291 -0.000002833 0.000001692 37 6 -0.000009347 -0.000004654 -0.000004060 38 1 0.000000976 -0.000000011 0.000002265 39 6 0.000012523 -0.000004033 0.000000985 40 1 -0.000003547 0.000001276 0.000000239 41 6 0.000003134 0.000004263 -0.000002694 42 6 0.000007807 -0.000009681 0.000001716 43 1 -0.000001386 -0.000000475 0.000000042 44 1 -0.000000981 -0.000000828 0.000000997 45 1 -0.000002376 0.000004126 -0.000000073 46 6 0.000001690 0.000001007 0.000002594 47 1 -0.000003131 -0.000000307 0.000000291 48 1 -0.000006677 0.000000647 0.000000351 49 1 -0.000006510 -0.000003045 0.000000902 50 6 -0.000016066 -0.000001267 0.000006624 51 53 0.000008294 0.000008378 -0.000004617 52 53 -0.000009257 -0.000000563 -0.000011224 53 53 0.000006164 -0.000002452 -0.000000010 54 53 0.000000286 0.000001876 -0.000008381 55 7 0.000048688 -0.000019147 -0.000029287 56 7 0.000070597 0.000009799 0.000005814 57 7 -0.000030028 0.000024228 0.000093120 58 7 0.000037031 -0.000010700 -0.000022773 59 6 0.000005538 -0.000007147 0.000008802 60 1 -0.000004224 0.000004529 -0.000004300 61 1 0.000003451 0.000004024 -0.000003303 62 1 0.000004941 -0.000001816 0.000000660 63 6 -0.000031585 0.000026665 0.000017314 64 6 -0.000001632 -0.000003723 -0.000005006 65 6 -0.000006834 -0.000011380 -0.000000696 66 6 0.000001782 -0.000000824 -0.000002950 67 1 0.000001650 0.000001637 -0.000001849 68 6 0.000001084 0.000003626 0.000005431 69 1 -0.000005122 0.000002714 0.000000388 70 6 -0.000003718 -0.000008489 0.000001806 71 1 -0.000001423 -0.000000618 -0.000000777 72 6 0.000012462 0.000002551 -0.000012704 73 6 -0.000006231 -0.000003042 0.000003524 74 1 0.000006466 -0.000004399 0.000000578 75 1 0.000000935 0.000001327 -0.000001572 76 1 -0.000003274 -0.000000099 -0.000004619 77 1 0.000002357 -0.000001753 0.000000899 78 1 0.000016261 0.000013411 -0.000001191 79 1 0.000001343 0.000003763 0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093120 RMS 0.000012891 Leave Link 716 at Sun Oct 29 12:08:14 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099290 RMS 0.000014405 Search for a local minimum. Step number 84 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14405D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -2.14D-08 DEPred=-9.63D-08 R= 2.22D-01 Trust test= 2.22D-01 RLast= 7.66D-03 DXMaxT set to 7.94D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 0 ITU= -1 1 -1 0 Eigenvalues --- 0.00037 0.00077 0.00126 0.00214 0.00271 Eigenvalues --- 0.00318 0.00348 0.00479 0.00520 0.00713 Eigenvalues --- 0.00868 0.01044 0.01479 0.01505 0.01554 Eigenvalues --- 0.01561 0.01587 0.01624 0.01651 0.01741 Eigenvalues --- 0.01764 0.01827 0.01885 0.01904 0.01940 Eigenvalues --- 0.01972 0.01993 0.02011 0.02026 0.02052 Eigenvalues --- 0.02070 0.02087 0.02104 0.02105 0.02106 Eigenvalues --- 0.02130 0.02136 0.02143 0.02150 0.02156 Eigenvalues --- 0.02163 0.02200 0.02254 0.02283 0.02315 Eigenvalues --- 0.02409 0.02630 0.02853 0.03225 0.03620 Eigenvalues --- 0.03990 0.04621 0.05104 0.05237 0.05270 Eigenvalues --- 0.05303 0.05621 0.05721 0.05769 0.05804 Eigenvalues --- 0.05830 0.06204 0.06451 0.06938 0.07067 Eigenvalues --- 0.07164 0.07190 0.07301 0.07332 0.07388 Eigenvalues --- 0.07441 0.07465 0.07745 0.07924 0.08208 Eigenvalues --- 0.08511 0.08647 0.08900 0.09106 0.10371 Eigenvalues --- 0.11894 0.12545 0.13377 0.14163 0.14979 Eigenvalues --- 0.15225 0.15327 0.15709 0.15819 0.15905 Eigenvalues --- 0.15936 0.15945 0.15977 0.15981 0.15994 Eigenvalues --- 0.15995 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16010 0.16022 0.16027 0.16028 0.16034 Eigenvalues --- 0.16047 0.16063 0.16066 0.16111 0.16121 Eigenvalues --- 0.16148 0.16159 0.16194 0.16259 0.16365 Eigenvalues --- 0.16424 0.16789 0.17228 0.18690 0.18836 Eigenvalues --- 0.19159 0.20146 0.21823 0.22069 0.22090 Eigenvalues --- 0.22193 0.22279 0.23225 0.23458 0.23508 Eigenvalues --- 0.23750 0.23905 0.24126 0.24213 0.24786 Eigenvalues --- 0.24955 0.25102 0.25164 0.25302 0.25569 Eigenvalues --- 0.25983 0.26354 0.27907 0.28696 0.28940 Eigenvalues --- 0.29025 0.29883 0.31803 0.31911 0.32107 Eigenvalues --- 0.32720 0.32872 0.32969 0.33042 0.33143 Eigenvalues --- 0.33217 0.33378 0.33521 0.33543 0.33664 Eigenvalues --- 0.33709 0.33765 0.33835 0.33891 0.33947 Eigenvalues --- 0.33978 0.34007 0.34012 0.34039 0.34058 Eigenvalues --- 0.34080 0.34087 0.34174 0.34279 0.34565 Eigenvalues --- 0.34748 0.34771 0.34816 0.34819 0.34824 Eigenvalues --- 0.34844 0.34946 0.34975 0.34986 0.35015 Eigenvalues --- 0.35061 0.35093 0.35202 0.35443 0.35501 Eigenvalues --- 0.35769 0.36439 0.37715 0.38043 0.39307 Eigenvalues --- 0.39767 0.40018 0.40333 0.40747 0.41254 Eigenvalues --- 0.41303 0.41655 0.42082 0.42314 0.42529 Eigenvalues --- 0.42878 0.43370 0.43969 0.44804 0.45186 Eigenvalues --- 0.45295 0.45525 0.45893 0.45941 0.46255 Eigenvalues --- 0.46504 0.46684 0.48632 0.49837 0.50042 Eigenvalues --- 0.52293 0.60336 0.62233 0.76498 0.87886 Eigenvalues --- 3.83449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.40786406D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.14D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2360278266D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.88D-09 Info= 0 Equed=N FErr= 6.77D-11 BErr= 5.07D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.44D-09 Info= 0 Equed=N FErr= 2.88D-11 BErr= 6.62D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.68D-08 Info= 0 Equed=N FErr= 1.79D-11 BErr= 6.83D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.39D-08 Info= 0 Equed=N FErr= 1.43D-11 BErr= 8.05D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.92D-08 Info= 0 Equed=N FErr= 1.39D-12 BErr= 5.90D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.46D-07 Info= 0 Equed=N FErr= 3.80D-13 BErr= 8.75D-17 Old DIIS coefficients: 2.48532 -2.20656 0.56238 0.10631 0.05255 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32522 -2.00000 0.52615 0.09946 0.04916 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056711 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 3.15D-03 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75758 0.00000 0.00004 0.00002 0.00007 4.75764 R2 4.73786 0.00000 -0.00002 -0.00003 -0.00006 4.73780 R3 3.67399 -0.00002 0.00003 -0.00010 -0.00007 3.67393 R4 3.59340 0.00001 0.00000 0.00008 0.00008 3.59348 R5 4.73512 0.00000 -0.00003 0.00002 -0.00001 4.73511 R6 4.75974 0.00000 -0.00002 -0.00001 -0.00003 4.75970 R7 3.63261 0.00002 0.00009 0.00007 0.00016 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-0.00013 0.06949 D86 2.42984 0.00003 -0.00008 -0.00002 -0.00010 2.42974 D87 3.08029 0.00001 -0.00002 0.00002 -0.00000 3.08029 D88 -0.13717 -0.00001 -0.00045 -0.00037 -0.00082 -0.13800 D89 -0.07122 0.00000 0.00011 0.00003 0.00014 -0.07108 D90 2.99450 -0.00001 -0.00032 -0.00036 -0.00068 2.99382 D91 0.98895 0.00000 -0.00008 0.00008 0.00000 0.98895 D92 -1.16147 0.00000 -0.00006 0.00007 0.00001 -1.16146 D93 3.04776 0.00000 -0.00007 0.00008 0.00001 3.04776 D94 3.08311 0.00000 -0.00010 0.00005 -0.00005 3.08306 D95 0.93268 0.00000 -0.00008 0.00004 -0.00004 0.93264 D96 -1.14128 0.00000 -0.00009 0.00005 -0.00004 -1.14132 D97 -1.14253 0.00000 -0.00008 0.00003 -0.00004 -1.14258 D98 2.99023 0.00000 -0.00006 0.00003 -0.00003 2.99020 D99 0.91627 0.00000 -0.00007 0.00003 -0.00004 0.91623 D100 -3.13034 0.00000 -0.00012 0.00020 0.00008 -3.13026 D101 1.08754 0.00000 -0.00012 0.00019 0.00008 1.08762 D102 -1.05548 0.00000 -0.00011 0.00021 0.00011 -1.05537 D103 1.05170 0.00000 -0.00012 0.00014 0.00003 1.05173 D104 -1.01360 -0.00000 -0.00012 0.00014 0.00003 -1.01358 D105 3.12656 0.00000 -0.00011 0.00016 0.00006 3.12662 D106 -0.98223 -0.00000 -0.00018 0.00021 0.00003 -0.98220 D107 -3.04754 -0.00000 -0.00018 0.00021 0.00003 -3.04751 D108 1.09263 0.00000 -0.00017 0.00023 0.00006 1.09269 D109 1.27744 -0.00000 -0.00013 0.00021 0.00008 1.27752 D110 -0.86171 0.00000 -0.00010 0.00021 0.00010 -0.86160 D111 -2.92705 -0.00000 -0.00012 0.00020 0.00008 -2.92697 D112 -2.88703 -0.00000 -0.00010 0.00027 0.00017 -2.88685 D113 1.25701 0.00000 -0.00007 0.00027 0.00020 1.25721 D114 -0.80833 -0.00000 -0.00009 0.00026 0.00017 -0.80816 D115 -0.85191 -0.00000 -0.00008 0.00025 0.00017 -0.85174 D116 -2.99106 0.00000 -0.00006 0.00025 0.00019 -2.99086 D117 1.22678 0.00000 -0.00008 0.00025 0.00017 1.22696 D118 0.07605 0.00000 0.00002 -0.00000 0.00002 0.07606 D119 -3.01166 0.00000 -0.00001 -0.00000 -0.00001 -3.01167 D120 3.11613 -0.00000 -0.00000 -0.00001 -0.00001 3.11612 D121 0.02843 -0.00000 -0.00003 -0.00001 -0.00005 0.02838 D122 -0.07054 -0.00000 -0.00002 0.00000 -0.00002 -0.07056 D123 3.06541 -0.00000 -0.00001 -0.00000 -0.00001 3.06540 D124 -3.10806 -0.00000 0.00001 0.00002 0.00002 -3.10804 D125 0.02788 -0.00000 0.00002 0.00001 0.00003 0.02792 D126 -1.52108 -0.00001 -0.00027 -0.00021 -0.00047 -1.52156 D127 1.73087 0.00002 0.00036 0.00036 0.00072 1.73159 D128 1.51998 -0.00001 -0.00029 -0.00022 -0.00051 1.51946 D129 -1.51126 0.00001 0.00034 0.00034 0.00068 -1.51058 D130 3.12483 0.00000 0.00000 0.00002 0.00002 3.12486 D131 -0.03168 0.00000 0.00000 -0.00000 -0.00000 -0.03168 D132 -0.06980 0.00000 0.00003 0.00002 0.00006 -0.06975 D133 3.05687 0.00000 0.00003 -0.00001 0.00003 3.05689 D134 -0.80323 -0.00000 -0.00024 -0.00017 -0.00041 -0.80364 D135 -2.92199 -0.00000 -0.00025 -0.00017 -0.00042 -2.92241 D136 1.27795 -0.00000 -0.00026 -0.00020 -0.00046 1.27749 D137 2.39314 -0.00000 -0.00028 -0.00017 -0.00044 2.39270 D138 0.27439 0.00000 -0.00029 -0.00017 -0.00045 0.27393 D139 -1.80886 -0.00000 -0.00030 -0.00020 -0.00049 -1.80935 D140 3.14001 0.00000 -0.00001 0.00002 0.00001 3.14001 D141 -0.01644 -0.00000 -0.00003 0.00002 -0.00001 -0.01645 D142 -0.01668 -0.00000 -0.00001 -0.00001 -0.00002 -0.01670 D143 3.11006 -0.00000 -0.00003 -0.00001 -0.00004 3.11002 D144 -3.11790 0.00000 0.00002 -0.00001 0.00002 -3.11789 D145 0.02214 0.00000 0.00003 -0.00002 0.00001 0.02215 D146 0.00883 -0.00000 -0.00000 -0.00000 -0.00001 0.00882 D147 -3.13431 -0.00000 0.00001 -0.00002 -0.00001 -3.13432 D148 0.02068 0.00000 -0.00001 0.00001 0.00000 0.02069 D149 -3.11544 0.00000 -0.00002 0.00002 -0.00000 -3.11545 D150 -3.12244 0.00000 0.00000 -0.00000 0.00000 -3.12244 D151 0.02462 0.00000 -0.00001 -0.00000 -0.00001 0.02461 D152 2.30529 0.00000 -0.00074 -0.00013 -0.00086 2.30443 D153 0.19554 0.00000 -0.00074 -0.00011 -0.00085 0.19469 D154 -1.89471 -0.00000 -0.00074 -0.00013 -0.00087 -1.89557 D155 -0.84201 -0.00000 -0.00072 -0.00013 -0.00085 -0.84286 D156 -2.95177 -0.00000 -0.00073 -0.00011 -0.00084 -2.95260 D157 1.24117 -0.00000 -0.00073 -0.00013 -0.00086 1.24032 D158 0.13620 0.00000 0.00001 -0.00003 -0.00001 0.13618 D159 2.76976 0.00004 0.00027 0.00006 0.00033 2.77010 D160 -2.96647 -0.00001 0.00002 -0.00013 -0.00011 -2.96658 D161 -0.33290 0.00002 0.00028 -0.00004 0.00024 -0.33266 D162 -0.13662 -0.00000 -0.00002 0.00003 0.00001 -0.13661 D163 -3.03197 -0.00001 0.00038 0.00020 0.00057 -3.03140 D164 2.96402 0.00001 -0.00002 0.00013 0.00011 2.96413 D165 0.06867 0.00001 0.00037 0.00031 0.00067 0.06934 D166 1.23197 0.00001 -0.00025 0.00014 -0.00011 1.23186 D167 -0.80248 0.00001 -0.00023 0.00016 -0.00008 -0.80255 D168 -2.93290 0.00001 -0.00022 0.00016 -0.00007 -2.93296 D169 -1.86401 -0.00001 -0.00025 0.00002 -0.00022 -1.86423 D170 2.38473 -0.00000 -0.00023 0.00004 -0.00019 2.38454 D171 0.25431 -0.00000 -0.00021 0.00004 -0.00018 0.25413 D172 1.29785 0.00001 0.00016 0.00015 0.00032 1.29817 D173 -1.76845 0.00001 0.00018 0.00014 0.00032 -1.76813 D174 -2.24321 0.00002 -0.00040 -0.00009 -0.00049 -2.24369 D175 0.97367 0.00002 -0.00038 -0.00010 -0.00048 0.97319 D176 -0.05968 0.00000 -0.00005 0.00011 0.00006 -0.05962 D177 3.11921 -0.00000 0.00001 0.00005 0.00005 3.11927 D178 3.00670 0.00001 -0.00006 0.00012 0.00006 3.00676 D179 -0.09759 0.00000 -0.00001 0.00006 0.00005 -0.09754 D180 -3.12166 -0.00000 -0.00001 -0.00007 -0.00008 -3.12173 D181 0.07270 -0.00000 -0.00001 -0.00013 -0.00015 0.07255 D182 0.09747 -0.00000 0.00001 -0.00008 -0.00007 0.09739 D183 -2.99136 -0.00000 0.00000 -0.00014 -0.00014 -2.99151 D184 2.81546 -0.00000 -0.00010 -0.00018 -0.00027 2.81519 D185 0.70697 -0.00000 -0.00011 -0.00018 -0.00029 0.70668 D186 -1.38351 -0.00000 -0.00009 -0.00016 -0.00025 -1.38376 D187 -0.36401 0.00000 -0.00015 -0.00011 -0.00027 -0.36428 D188 -2.47250 0.00000 -0.00016 -0.00012 -0.00028 -2.47278 D189 1.72020 0.00000 -0.00014 -0.00010 -0.00024 1.71996 D190 -3.11554 0.00000 0.00001 0.00001 0.00002 -3.11552 D191 0.03039 -0.00000 0.00000 -0.00001 -0.00000 0.03039 D192 0.06298 -0.00000 0.00006 -0.00005 0.00001 0.06299 D193 -3.07427 -0.00001 0.00006 -0.00007 -0.00001 -3.07428 D194 -3.13633 -0.00000 -0.00001 -0.00003 -0.00004 -3.13637 D195 0.03491 -0.00000 0.00000 -0.00003 -0.00002 0.03488 D196 0.00965 -0.00000 -0.00001 -0.00005 -0.00006 0.00959 D197 -3.10229 -0.00000 -0.00000 -0.00004 -0.00004 -3.10234 D198 3.08466 0.00000 -0.00001 0.00003 0.00002 3.08467 D199 -0.03472 0.00000 -0.00000 0.00001 0.00000 -0.03471 D200 -0.02729 0.00000 -0.00000 0.00003 0.00003 -0.02726 D201 3.13652 0.00000 0.00001 0.00001 0.00002 3.13654 D202 -0.03067 0.00000 -0.00000 0.00004 0.00004 -0.03062 D203 3.06058 0.00000 0.00001 0.00010 0.00011 3.06069 D204 3.13286 0.00000 0.00001 0.00002 0.00003 3.13288 D205 -0.05909 0.00000 0.00001 0.00008 0.00010 -0.05899 D206 -1.73644 0.00000 0.00001 0.00022 0.00022 -1.73622 D207 2.47430 0.00000 0.00001 0.00021 0.00022 2.47452 D208 0.39476 0.00000 0.00002 0.00020 0.00022 0.39497 D209 1.45812 0.00000 -0.00000 0.00015 0.00015 1.45827 D210 -0.61432 0.00000 0.00000 0.00015 0.00015 -0.61417 D211 -2.69387 0.00000 0.00001 0.00013 0.00015 -2.69372 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003153 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-6.321798D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 12:08:14 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.65D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277423 -0.189469 -0.928959 2 13 0 2.797753 0.101242 0.783173 3 6 0 -1.207407 2.552604 -0.164167 4 6 0 -2.384430 3.284742 -0.197476 5 1 0 -3.317209 2.762464 -0.024763 6 6 0 -2.413059 4.664317 -0.464890 7 1 0 -3.361493 5.191085 -0.474904 8 6 0 -1.236406 5.317664 -0.722566 9 1 0 -1.223579 6.382600 -0.933240 10 6 0 -0.003492 4.616037 -0.727988 11 6 0 1.183897 5.343050 -0.996888 12 1 0 1.100362 6.406764 -1.197993 13 6 0 2.404907 4.720079 -0.998471 14 1 0 3.316220 5.272990 -1.201143 15 6 0 2.470281 3.340070 -0.736393 16 1 0 3.431810 2.839967 -0.737366 17 6 0 1.340689 2.583726 -0.468090 18 6 0 0.043282 3.196671 -0.453452 19 6 0 -2.018885 0.733748 1.231095 20 6 0 -1.913390 1.376671 2.626468 21 6 0 -1.707589 0.291410 3.709823 22 1 0 -0.829095 -0.319739 3.505995 23 1 0 -2.575609 -0.354968 3.820476 24 1 0 -1.542338 0.799545 4.663939 25 6 0 -3.222541 2.126772 2.960024 26 1 0 -3.115084 2.582163 3.949353 27 1 0 -4.074001 1.445199 2.998363 28 1 0 -3.431025 2.924193 2.244395 29 6 0 -0.722654 2.352027 2.716200 30 1 0 -0.898631 3.280524 2.175249 31 1 0 0.194894 1.895569 2.340978 32 1 0 -0.563372 2.604392 3.767885 33 6 0 -3.518918 -1.236200 1.706544 34 6 0 -4.910220 -1.029248 1.805451 35 6 0 -5.662530 -1.929168 2.565172 36 1 0 -6.732635 -1.769969 2.660823 37 6 0 -5.062368 -3.026360 3.179406 38 1 0 -5.660512 -3.715537 3.767555 39 6 0 -3.697924 -3.245209 3.021686 40 1 0 -3.229039 -4.111403 3.480259 41 6 0 -2.904349 -2.366373 2.275460 42 6 0 -5.596852 0.088212 1.060329 43 1 0 -5.071083 1.041021 1.145828 44 1 0 -6.616375 0.226962 1.428198 45 1 0 -5.656735 -0.137889 -0.009809 46 6 0 -1.436614 -2.662704 2.103748 47 1 0 -0.969806 -2.906715 3.062463 48 1 0 -0.887869 -1.827763 1.672410 49 1 0 -1.296945 -3.520121 1.437927 50 6 0 1.612603 0.294669 -1.213643 51 53 0 -3.862377 0.869789 -2.573461 52 53 0 -1.287846 -2.307234 -1.835347 53 53 0 2.100397 -0.719288 3.045696 54 53 0 5.218307 0.786832 0.661230 55 7 0 -1.346941 1.158015 0.119009 56 7 0 -2.765266 -0.331204 0.903513 57 7 0 1.577363 1.200584 -0.215643 58 7 0 2.281620 -0.798050 -0.828144 59 6 0 1.017626 0.552783 -2.558465 60 1 0 1.627213 1.296225 -3.080153 61 1 0 0.021957 0.986224 -2.445065 62 1 0 0.961540 -0.359864 -3.147887 63 6 0 2.635965 -1.910194 -1.636037 64 6 0 2.299145 -3.199128 -1.170870 65 6 0 1.654987 -3.397479 0.174635 66 6 0 2.616409 -4.300591 -1.966062 67 1 0 2.336920 -5.292421 -1.623027 68 6 0 3.284773 -4.143483 -3.178893 69 1 0 3.520277 -5.010209 -3.788707 70 6 0 3.679197 -2.874872 -3.585910 71 1 0 4.246915 -2.750903 -4.503927 72 6 0 3.382668 -1.739492 -2.820440 73 6 0 3.931205 -0.404177 -3.264570 74 1 0 3.304669 0.069679 -4.028350 75 1 0 4.921764 -0.541681 -3.705974 76 1 0 4.040275 0.293836 -2.432069 77 1 0 1.173536 -4.376616 0.233480 78 1 0 0.903919 -2.636823 0.381630 79 1 0 2.400930 -3.345895 0.976363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544772 0.0337731 0.0329750 Leave Link 202 at Sun Oct 29 12:08:14 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.6066809587 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648170472 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.3418639115 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 12:08:14 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 788 783 786 787 788 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 12:08:17 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 12:08:18 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000003 -0.000036 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 29 12:08:18 2023, MaxMem= 1073741824 cpu: 5.2 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28634425640 DIIS: error= 2.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28634425640 IErMin= 1 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.20D-04 OVMax= 1.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 E= -2029.28634544883 Delta-E= -0.000001192426 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634544883 IErMin= 2 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-01 0.107D+01 Coeff: -0.688D-01 0.107D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=2.08D-05 DE=-1.19D-06 OVMax= 2.98D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.07D+00 E= -2029.28634545171 Delta-E= -0.000000002883 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28634545171 IErMin= 2 ErrMin= 2.76D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.678D+00 0.371D+00 Coeff: -0.491D-01 0.678D+00 0.371D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.83D-05 DE=-2.88D-09 OVMax= 2.37D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 4.93D-01 E= -2029.28634546365 Delta-E= -0.000000011941 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634546365 IErMin= 4 ErrMin= 8.11D-07 ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-10 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-01 0.187D+00 0.209D+00 0.619D+00 Coeff: -0.147D-01 0.187D+00 0.209D+00 0.619D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=4.98D-06 DE=-1.19D-08 OVMax= 7.77D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.09D+00 5.48D-01 7.17D-01 E= -2029.28634546420 Delta-E= -0.000000000547 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634546420 IErMin= 5 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 7.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.196D-01 0.824D-01 0.417D+00 0.483D+00 Coeff: -0.229D-02 0.196D-01 0.824D-01 0.417D+00 0.483D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=2.30D-06 DE=-5.47D-10 OVMax= 3.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.09D+00 5.57D-01 8.05D-01 5.92D-01 E= -2029.28634546435 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634546435 IErMin= 6 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.115D-01 0.270D-01 0.189D+00 0.306D+00 0.489D+00 Coeff: 0.401D-03-0.115D-01 0.270D-01 0.189D+00 0.306D+00 0.489D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.52D-09 MaxDP=7.72D-07 DE=-1.55D-10 OVMax= 1.92D-06 SCF Done: E(RB3LYP) = -2029.28634546 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0225 KE= 1.984618830864D+03 PE=-1.593231369323D+04 EE= 6.310066652987D+03 Leave Link 502 at Sun Oct 29 12:10:47 2023, MaxMem= 1073741824 cpu: 1187.0 elap: 148.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 12:10:49 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 12:10:49 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 12:12:24 2023, MaxMem= 1073741824 cpu: 759.7 elap: 95.1 (Enter /opt/g16/l716.exe) Dipole =-1.01412231D+00 1.16132957D+00 2.16775989D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000024910 -0.000000763 0.000002683 2 13 0.000009911 -0.000003666 0.000005960 3 6 -0.000026407 0.000007115 0.000014843 4 6 0.000005769 0.000004117 0.000001713 5 1 -0.000003518 0.000001880 0.000001312 6 6 0.000003458 -0.000001661 0.000000498 7 1 -0.000000061 0.000000181 0.000000492 8 6 -0.000003955 -0.000001687 0.000000417 9 1 0.000000368 0.000000070 -0.000000600 10 6 0.000003022 0.000003560 0.000000407 11 6 -0.000001887 0.000000244 0.000000168 12 1 0.000001243 0.000000120 -0.000000486 13 6 0.000001603 0.000002245 -0.000001374 14 1 0.000000267 -0.000000884 -0.000001187 15 6 0.000003513 -0.000003381 -0.000004529 16 1 -0.000002489 0.000000013 -0.000000092 17 6 0.000019354 -0.000004726 -0.000040289 18 6 0.000004750 -0.000002039 0.000000661 19 6 -0.000014106 -0.000010912 0.000001353 20 6 -0.000002208 0.000004842 0.000004518 21 6 -0.000000160 -0.000005877 -0.000003505 22 1 -0.000001359 0.000002292 0.000000034 23 1 -0.000000768 -0.000005289 0.000003206 24 1 0.000003666 -0.000001092 0.000002540 25 6 -0.000003396 -0.000001322 0.000000429 26 1 0.000003058 0.000001674 0.000000582 27 1 0.000001316 -0.000002386 0.000000708 28 1 0.000001078 -0.000001275 -0.000001369 29 6 0.000000315 -0.000002091 -0.000003184 30 1 -0.000002036 0.000002775 0.000002213 31 1 -0.000002684 0.000000019 0.000001437 32 1 -0.000000279 0.000000250 0.000002469 33 6 -0.000019889 0.000004406 0.000004012 34 6 0.000004314 0.000000426 0.000001098 35 6 0.000000484 -0.000000732 0.000000446 36 1 0.000000033 -0.000001283 0.000001333 37 6 0.000000150 0.000001302 -0.000000421 38 1 -0.000000032 -0.000000432 0.000001937 39 6 0.000001274 0.000001287 0.000001215 40 1 -0.000001588 0.000000586 0.000000687 41 6 0.000003200 -0.000005263 -0.000006014 42 6 0.000003860 -0.000005888 0.000003215 43 1 0.000000037 -0.000000547 -0.000001506 44 1 -0.000000516 -0.000000453 0.000001002 45 1 -0.000000918 0.000002317 -0.000000907 46 6 0.000000118 0.000000589 0.000003883 47 1 -0.000001297 -0.000000363 0.000000343 48 1 -0.000005280 0.000001261 -0.000000397 49 1 -0.000003622 -0.000001067 -0.000000199 50 6 -0.000011904 -0.000007849 0.000001842 51 53 0.000004844 0.000005065 -0.000003419 52 53 -0.000008586 -0.000002009 -0.000009763 53 53 0.000002027 0.000003002 -0.000004504 54 53 0.000000483 -0.000000517 -0.000009342 55 7 0.000030226 -0.000010277 -0.000019368 56 7 0.000038240 0.000003660 -0.000009355 57 7 -0.000022864 0.000009862 0.000070620 58 7 0.000013980 -0.000000677 -0.000019483 59 6 0.000005841 -0.000001152 0.000003281 60 1 -0.000000741 0.000001607 -0.000000954 61 1 -0.000000557 0.000002036 -0.000003125 62 1 0.000002288 -0.000000124 0.000000068 63 6 -0.000014376 0.000018551 0.000019195 64 6 -0.000002715 -0.000006100 -0.000001304 65 6 0.000000474 0.000000219 -0.000004837 66 6 0.000004119 0.000002103 -0.000003535 67 1 -0.000000138 0.000000593 -0.000001362 68 6 -0.000000774 0.000004337 0.000003311 69 1 -0.000002287 0.000001602 -0.000000367 70 6 -0.000002590 -0.000006331 0.000000834 71 1 -0.000000708 0.000000867 -0.000001154 72 6 0.000008044 0.000003774 -0.000007360 73 6 -0.000006454 -0.000001665 0.000000436 74 1 0.000002262 -0.000001205 -0.000001355 75 1 0.000000801 0.000000978 -0.000000714 76 1 -0.000002644 -0.000000053 -0.000002136 77 1 0.000002441 -0.000003185 -0.000000230 78 1 0.000006919 0.000003788 0.000000434 79 1 0.000001549 0.000000606 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070620 RMS 0.000008318 Leave Link 716 at Sun Oct 29 12:12:25 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076910 RMS 0.000010468 Search for a local minimum. Step number 85 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10468D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -1.98D-07 DEPred=-6.32D-08 R= 3.14D+00 Trust test= 3.14D+00 RLast= 4.05D-03 DXMaxT set to 7.94D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 0 ITU= 0 -1 1 -1 0 Eigenvalues --- 0.00041 0.00069 0.00125 0.00207 0.00272 Eigenvalues --- 0.00325 0.00374 0.00471 0.00514 0.00718 Eigenvalues --- 0.00839 0.00891 0.01485 0.01501 0.01554 Eigenvalues --- 0.01557 0.01586 0.01631 0.01649 0.01729 Eigenvalues --- 0.01757 0.01825 0.01885 0.01902 0.01933 Eigenvalues --- 0.01962 0.01984 0.02000 0.02017 0.02055 Eigenvalues --- 0.02072 0.02088 0.02104 0.02105 0.02106 Eigenvalues --- 0.02130 0.02136 0.02141 0.02153 0.02153 Eigenvalues --- 0.02163 0.02186 0.02252 0.02277 0.02299 Eigenvalues --- 0.02405 0.02615 0.02841 0.03229 0.03464 Eigenvalues --- 0.03967 0.04648 0.05059 0.05237 0.05262 Eigenvalues --- 0.05303 0.05597 0.05643 0.05765 0.05800 Eigenvalues --- 0.05834 0.06210 0.06512 0.06922 0.07066 Eigenvalues --- 0.07141 0.07171 0.07283 0.07332 0.07367 Eigenvalues --- 0.07388 0.07443 0.07642 0.07759 0.08141 Eigenvalues --- 0.08494 0.08649 0.08899 0.09106 0.10064 Eigenvalues --- 0.11904 0.12632 0.13384 0.13808 0.14921 Eigenvalues --- 0.15221 0.15336 0.15672 0.15812 0.15835 Eigenvalues --- 0.15936 0.15937 0.15980 0.15983 0.15994 Eigenvalues --- 0.15995 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16010 0.16020 0.16024 0.16028 0.16034 Eigenvalues --- 0.16049 0.16063 0.16065 0.16113 0.16114 Eigenvalues --- 0.16152 0.16159 0.16188 0.16237 0.16334 Eigenvalues --- 0.16393 0.16801 0.17240 0.18704 0.18807 Eigenvalues --- 0.19226 0.20430 0.21826 0.22067 0.22088 Eigenvalues --- 0.22224 0.22288 0.23217 0.23456 0.23508 Eigenvalues --- 0.23810 0.23921 0.24172 0.24241 0.24838 Eigenvalues --- 0.24948 0.25120 0.25195 0.25291 0.25704 Eigenvalues --- 0.25984 0.26331 0.27805 0.28714 0.28935 Eigenvalues --- 0.29039 0.29863 0.31777 0.31898 0.32073 Eigenvalues --- 0.32751 0.32880 0.32962 0.33048 0.33150 Eigenvalues --- 0.33220 0.33379 0.33513 0.33570 0.33669 Eigenvalues --- 0.33719 0.33755 0.33838 0.33882 0.33946 Eigenvalues --- 0.33977 0.34007 0.34015 0.34039 0.34063 Eigenvalues --- 0.34084 0.34102 0.34170 0.34307 0.34565 Eigenvalues --- 0.34736 0.34805 0.34816 0.34819 0.34824 Eigenvalues --- 0.34837 0.34949 0.34969 0.34982 0.35017 Eigenvalues --- 0.35063 0.35100 0.35209 0.35465 0.35603 Eigenvalues --- 0.35793 0.36466 0.37731 0.37999 0.38973 Eigenvalues --- 0.39771 0.40031 0.40324 0.40727 0.41044 Eigenvalues --- 0.41314 0.41688 0.42059 0.42302 0.42485 Eigenvalues --- 0.42842 0.42883 0.44093 0.45079 0.45221 Eigenvalues --- 0.45362 0.45461 0.45822 0.46030 0.46362 Eigenvalues --- 0.46526 0.46673 0.48719 0.49836 0.50048 Eigenvalues --- 0.52248 0.60126 0.61984 0.75981 0.85842 Eigenvalues --- 3.34525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.21362408D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.98D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2796977564D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.02D-09 Info= 0 Equed=N FErr= 1.06D-10 BErr= 8.57D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.81D-09 Info= 0 Equed=N FErr= 6.93D-11 BErr= 4.17D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.19D-09 Info= 0 Equed=N FErr= 3.92D-11 BErr= 3.65D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.05D-08 Info= 0 Equed=N FErr= 9.82D-12 BErr= 6.41D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.43D-08 Info= 0 Equed=N FErr= 3.14D-12 BErr= 1.02D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.33D-08 Info= 0 Equed=N FErr= 1.28D-12 BErr= 5.06D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.77D-07 Info= 0 Equed=N FErr= 1.63D-13 BErr= 4.00D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43899 0.31001 -0.96953 0.22053 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057081 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 3.62D-03 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75764 0.00000 0.00006 0.00002 0.00007 4.75772 R2 4.73780 0.00000 -0.00001 -0.00003 -0.00004 4.73776 R3 3.67393 -0.00001 0.00005 -0.00009 -0.00004 3.67388 R4 3.59348 0.00000 0.00002 0.00009 0.00010 3.59358 R5 4.73511 0.00000 -0.00002 0.00001 -0.00002 4.73509 R6 4.75970 0.00000 -0.00006 0.00002 -0.00004 4.75967 R7 3.63277 -0.00000 0.00008 0.00006 0.00013 3.63290 R8 3.62092 -0.00000 0.00002 -0.00002 0.00000 3.62092 R9 2.62020 0.00000 -0.00000 0.00001 0.00001 2.62021 R10 2.71406 -0.00003 0.00000 -0.00002 -0.00002 2.71405 R11 2.70207 0.00002 0.00002 0.00002 0.00004 2.70211 R12 2.04639 -0.00000 -0.00000 -0.00001 -0.00001 2.04638 R13 2.65610 0.00001 0.00000 -0.00000 -0.00000 2.65609 R14 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 R15 2.58953 0.00002 -0.00000 0.00000 -0.00000 2.58952 R16 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R17 2.68074 0.00000 -0.00000 -0.00001 -0.00001 2.68073 R18 2.67965 0.00001 -0.00000 0.00000 0.00000 2.67965 R19 2.73336 -0.00002 -0.00000 0.00000 0.00000 2.73336 R20 2.05182 0.00000 0.00000 -0.00000 -0.00000 2.05182 R21 2.59034 0.00002 -0.00000 -0.00000 -0.00001 2.59034 R22 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R23 2.65732 0.00001 -0.00000 0.00001 0.00000 2.65733 R24 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R25 2.61850 -0.00001 -0.00000 -0.00001 -0.00001 2.61849 R26 2.71173 -0.00004 0.00000 -0.00001 -0.00000 2.71172 R27 2.69432 -0.00001 -0.00004 -0.00001 -0.00005 2.69427 R28 2.91014 -0.00001 -0.00001 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D106 -0.98220 -0.00000 -0.00005 0.00008 0.00004 -0.98216 D107 -3.04751 -0.00000 -0.00004 0.00008 0.00004 -3.04747 D108 1.09269 -0.00000 -0.00004 0.00009 0.00006 1.09274 D109 1.27752 0.00000 -0.00000 -0.00007 -0.00007 1.27744 D110 -0.86160 0.00000 0.00001 -0.00005 -0.00004 -0.86165 D111 -2.92697 0.00000 -0.00001 -0.00005 -0.00006 -2.92703 D112 -2.88685 -0.00000 0.00003 -0.00004 -0.00002 -2.88687 D113 1.25721 -0.00000 0.00003 -0.00002 0.00002 1.25723 D114 -0.80816 -0.00000 0.00001 -0.00002 -0.00001 -0.80816 D115 -0.85174 -0.00000 0.00002 -0.00003 -0.00001 -0.85175 D116 -2.99086 0.00000 0.00003 -0.00001 0.00002 -2.99084 D117 1.22696 0.00000 0.00001 -0.00001 0.00000 1.22696 D118 0.07606 -0.00000 0.00006 -0.00002 0.00004 0.07611 D119 -3.01167 -0.00000 0.00002 -0.00004 -0.00002 -3.01170 D120 3.11612 -0.00000 0.00003 -0.00005 -0.00002 3.11610 D121 0.02838 -0.00000 -0.00002 -0.00007 -0.00009 0.02829 D122 -0.07056 0.00000 -0.00006 0.00000 -0.00006 -0.07061 D123 3.06540 -0.00000 -0.00006 -0.00002 -0.00008 3.06531 D124 -3.10804 -0.00000 -0.00002 0.00004 0.00002 -3.10802 D125 0.02792 -0.00000 -0.00002 0.00001 -0.00001 0.02791 D126 -1.52156 -0.00001 -0.00031 -0.00012 -0.00043 -1.52199 D127 1.73159 0.00001 0.00050 0.00027 0.00077 1.73235 D128 1.51946 -0.00001 -0.00034 -0.00016 -0.00050 1.51896 D129 -1.51058 0.00001 0.00047 0.00023 0.00070 -1.50988 D130 3.12486 0.00000 0.00001 0.00002 0.00003 3.12489 D131 -0.03168 0.00000 -0.00001 0.00002 0.00001 -0.03168 D132 -0.06975 0.00000 0.00005 0.00004 0.00010 -0.06965 D133 3.05689 0.00000 0.00003 0.00004 0.00007 3.05696 D134 -0.80364 -0.00000 -0.00145 -0.00020 -0.00164 -0.80529 D135 -2.92241 0.00000 -0.00142 -0.00018 -0.00160 -2.92401 D136 1.27749 -0.00000 -0.00145 -0.00021 -0.00166 1.27583 D137 2.39270 -0.00000 -0.00149 -0.00022 -0.00171 2.39099 D138 0.27393 -0.00000 -0.00147 -0.00020 -0.00167 0.27227 D139 -1.80935 -0.00000 -0.00150 -0.00023 -0.00173 -1.81108 D140 3.14001 0.00000 -0.00000 0.00001 0.00001 3.14003 D141 -0.01645 -0.00000 -0.00004 -0.00001 -0.00004 -0.01649 D142 -0.01670 0.00000 -0.00003 0.00001 -0.00002 -0.01671 D143 3.11002 -0.00000 -0.00006 -0.00001 -0.00007 3.10996 D144 -3.11789 0.00000 0.00004 0.00001 0.00005 -3.11784 D145 0.02215 -0.00000 0.00004 -0.00001 0.00003 0.02218 D146 0.00882 -0.00000 0.00001 -0.00001 0.00000 0.00883 D147 -3.13432 -0.00000 0.00000 -0.00003 -0.00003 -3.13435 D148 0.02069 0.00000 0.00001 0.00002 0.00002 0.02071 D149 -3.11545 0.00000 0.00001 0.00004 0.00005 -3.11540 D150 -3.12244 -0.00000 0.00001 -0.00001 -0.00000 -3.12244 D151 0.02461 0.00000 0.00001 0.00001 0.00002 0.02463 D152 2.30443 0.00000 -0.00068 0.00013 -0.00055 2.30388 D153 0.19469 0.00000 -0.00069 0.00015 -0.00054 0.19415 D154 -1.89557 -0.00000 -0.00069 0.00013 -0.00056 -1.89613 D155 -0.84286 -0.00000 -0.00068 0.00010 -0.00058 -0.84344 D156 -2.95260 0.00000 -0.00069 0.00012 -0.00057 -2.95317 D157 1.24032 -0.00000 -0.00069 0.00011 -0.00059 1.23973 D158 0.13618 0.00000 -0.00006 0.00004 -0.00001 0.13617 D159 2.77010 0.00002 0.00049 -0.00018 0.00032 2.77041 D160 -2.96658 -0.00001 -0.00010 0.00006 -0.00004 -2.96662 D161 -0.33266 0.00001 0.00045 -0.00016 0.00029 -0.33238 D162 -0.13661 -0.00000 0.00006 -0.00005 0.00001 -0.13661 D163 -3.03140 -0.00001 0.00065 -0.00021 0.00045 -3.03095 D164 2.96413 0.00001 0.00011 -0.00007 0.00004 2.96417 D165 0.06934 0.00000 0.00070 -0.00022 0.00048 0.06982 D166 1.23186 0.00000 -0.00028 0.00030 0.00003 1.23188 D167 -0.80255 0.00001 -0.00026 0.00033 0.00006 -0.80249 D168 -2.93296 0.00001 -0.00025 0.00031 0.00005 -2.93291 D169 -1.86423 -0.00001 -0.00033 0.00032 -0.00001 -1.86424 D170 2.38454 -0.00000 -0.00032 0.00035 0.00003 2.38457 D171 0.25413 -0.00000 -0.00031 0.00033 0.00002 0.25415 D172 1.29817 0.00001 0.00017 0.00002 0.00019 1.29836 D173 -1.76813 0.00001 0.00021 -0.00004 0.00018 -1.76796 D174 -2.24369 0.00002 -0.00068 0.00026 -0.00042 -2.24412 D175 0.97319 0.00002 -0.00063 0.00020 -0.00043 0.97276 D176 -0.05962 0.00000 -0.00006 0.00001 -0.00005 -0.05967 D177 3.11927 -0.00000 0.00001 -0.00002 -0.00002 3.11925 D178 3.00676 0.00000 -0.00010 0.00006 -0.00004 3.00673 D179 -0.09754 0.00000 -0.00003 0.00003 -0.00000 -0.09754 D180 -3.12173 -0.00000 -0.00001 0.00001 -0.00000 -3.12174 D181 0.07255 0.00000 0.00002 -0.00004 -0.00002 0.07253 D182 0.09739 -0.00000 0.00003 -0.00004 -0.00001 0.09738 D183 -2.99151 0.00000 0.00006 -0.00009 -0.00003 -2.99153 D184 2.81519 -0.00000 -0.00003 -0.00011 -0.00014 2.81506 D185 0.70668 -0.00000 -0.00005 -0.00010 -0.00015 0.70653 D186 -1.38376 -0.00000 -0.00002 -0.00009 -0.00011 -1.38386 D187 -0.36428 0.00000 -0.00009 -0.00008 -0.00017 -0.36444 D188 -2.47278 0.00000 -0.00011 -0.00007 -0.00018 -2.47297 D189 1.71996 0.00000 -0.00008 -0.00006 -0.00014 1.71982 D190 -3.11552 0.00000 0.00002 0.00000 0.00002 -3.11551 D191 0.03039 -0.00000 0.00001 -0.00000 0.00001 0.03039 D192 0.06299 -0.00000 0.00008 -0.00003 0.00005 0.06304 D193 -3.07428 -0.00000 0.00007 -0.00003 0.00004 -3.07424 D194 -3.13637 0.00000 -0.00000 -0.00003 -0.00003 -3.13640 D195 0.03488 0.00000 0.00002 -0.00002 0.00000 0.03488 D196 0.00959 -0.00000 -0.00001 -0.00003 -0.00004 0.00955 D197 -3.10234 -0.00000 0.00001 -0.00002 -0.00001 -3.10235 D198 3.08467 -0.00000 -0.00003 0.00001 -0.00002 3.08466 D199 -0.03471 0.00000 -0.00002 0.00000 -0.00001 -0.03473 D200 -0.02726 -0.00000 -0.00001 0.00002 0.00002 -0.02724 D201 3.13654 0.00000 0.00000 0.00001 0.00002 3.13656 D202 -0.03062 -0.00000 -0.00001 0.00003 0.00002 -0.03061 D203 3.06069 -0.00000 -0.00003 0.00007 0.00004 3.06072 D204 3.13288 0.00000 0.00000 0.00002 0.00002 3.13290 D205 -0.05899 -0.00000 -0.00002 0.00006 0.00004 -0.05895 D206 -1.73622 0.00000 -0.00005 0.00019 0.00014 -1.73608 D207 2.47452 0.00000 -0.00005 0.00018 0.00013 2.47465 D208 0.39497 0.00000 -0.00003 0.00017 0.00014 0.39511 D209 1.45827 0.00000 -0.00002 0.00014 0.00012 1.45839 D210 -0.61417 0.00000 -0.00002 0.00013 0.00011 -0.61406 D211 -2.69372 0.00000 -0.00000 0.00012 0.00012 -2.69360 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003616 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-5.772143D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 12:12:25 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.16D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277190 -0.189419 -0.928942 2 13 0 2.797679 0.101150 0.783143 3 6 0 -1.207442 2.552710 -0.164127 4 6 0 -2.384511 3.284774 -0.197656 5 1 0 -3.317282 2.762439 -0.025103 6 6 0 -2.413187 4.664353 -0.465038 7 1 0 -3.361661 5.191044 -0.475272 8 6 0 -1.236515 5.317810 -0.722346 9 1 0 -1.223707 6.382769 -0.932902 10 6 0 -0.003552 4.616278 -0.727492 11 6 0 1.183868 5.343428 -0.995899 12 1 0 1.100308 6.407170 -1.196847 13 6 0 2.404924 4.720554 -0.997191 14 1 0 3.316264 5.273563 -1.199465 15 6 0 2.470311 3.340485 -0.735422 16 1 0 3.431864 2.840425 -0.736332 17 6 0 1.340692 2.584009 -0.467620 18 6 0 0.043248 3.196876 -0.453141 19 6 0 -2.019023 0.733846 1.231164 20 6 0 -1.913684 1.376825 2.626508 21 6 0 -1.708065 0.291654 3.709995 22 1 0 -0.829351 -0.319290 3.506521 23 1 0 -2.575975 -0.354930 3.820325 24 1 0 -1.543311 0.799870 4.664150 25 6 0 -3.222888 2.126949 2.959798 26 1 0 -3.115599 2.582488 3.949076 27 1 0 -4.074326 1.445345 2.998119 28 1 0 -3.431306 2.924256 2.244027 29 6 0 -0.722945 2.352179 2.716303 30 1 0 -0.898838 3.280618 2.175218 31 1 0 0.194642 1.895671 2.341234 32 1 0 -0.563798 2.604658 3.767978 33 6 0 -3.518789 -1.236345 1.706466 34 6 0 -4.910207 -1.029943 1.805224 35 6 0 -5.662246 -1.930142 2.564851 36 1 0 -6.732429 -1.771395 2.660365 37 6 0 -5.061710 -3.027105 3.179163 38 1 0 -5.659657 -3.716517 3.767234 39 6 0 -3.697185 -3.245431 3.021557 40 1 0 -3.227993 -4.111457 3.480135 41 6 0 -2.903859 -2.366290 2.275399 42 6 0 -5.597107 0.087320 1.060062 43 1 0 -5.072534 1.040667 1.147068 44 1 0 -6.617272 0.224611 1.426681 45 1 0 -5.655274 -0.137921 -0.010346 46 6 0 -1.436017 -2.662141 2.103786 47 1 0 -0.969049 -2.905458 3.062599 48 1 0 -0.887601 -1.827226 1.671985 49 1 0 -1.296034 -3.519864 1.438428 50 6 0 1.612355 0.294961 -1.213612 51 53 0 -3.861788 0.869905 -2.573806 52 53 0 -1.287757 -2.307345 -1.835056 53 53 0 2.100008 -0.719306 3.045584 54 53 0 5.218327 0.786326 0.661130 55 7 0 -1.346973 1.158118 0.119151 56 7 0 -2.765513 -0.331007 0.903469 57 7 0 1.577422 1.200825 -0.215603 58 7 0 2.281164 -0.797914 -0.828182 59 6 0 1.017272 0.553244 -2.558357 60 1 0 1.626978 1.296560 -3.080094 61 1 0 0.021732 0.986948 -2.444814 62 1 0 0.960872 -0.359372 -3.147790 63 6 0 2.635667 -1.909937 -1.636172 64 6 0 2.299027 -3.198934 -1.171021 65 6 0 1.654991 -3.397406 0.174529 66 6 0 2.616384 -4.300347 -1.966242 67 1 0 2.337006 -5.292204 -1.623201 68 6 0 3.284680 -4.143138 -3.179099 69 1 0 3.520299 -5.009808 -3.788947 70 6 0 3.678934 -2.874470 -3.586091 71 1 0 4.246612 -2.750418 -4.504122 72 6 0 3.382294 -1.739131 -2.820598 73 6 0 3.930640 -0.403760 -3.264783 74 1 0 3.303915 0.070038 -4.028442 75 1 0 4.921140 -0.541155 -3.706348 76 1 0 4.039795 0.294245 -2.432283 77 1 0 1.173532 -4.376538 0.233351 78 1 0 0.903953 -2.636746 0.381666 79 1 0 2.401016 -3.345870 0.976181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544765 0.0337759 0.0329770 Leave Link 202 at Sun Oct 29 12:12:25 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.6456628924 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648233298 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.3808395626 Hartrees. No density basis found on file 724. Leave Link 301 at Sun Oct 29 12:12:25 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 783 776 779 783 783 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 12:12:28 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 12:12:28 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000013 -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 Oct 29 12:12:29 2023, MaxMem= 1073741824 cpu: 5.2 elap: 0.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28634392799 DIIS: error= 2.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28634392799 IErMin= 1 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.88D-04 OVMax= 2.76D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 E= -2029.28634553356 Delta-E= -0.000001605572 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2029.28634553356 IErMin= 2 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-01 0.108D+01 Coeff: -0.759D-01 0.108D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=2.55D-05 DE=-1.61D-06 OVMax= 3.80D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.08D+00 E= -2029.28634554154 Delta-E= -0.000000007984 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2029.28634554154 IErMin= 3 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.675D+00 0.377D+00 Coeff: -0.521D-01 0.675D+00 0.377D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.84D-05 DE=-7.98D-09 OVMax= 2.49D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.09D+00 5.35D-01 E= -2029.28634555346 Delta-E= -0.000000011913 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2029.28634555346 IErMin= 4 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.168D+00 0.213D+00 0.634D+00 Coeff: -0.142D-01 0.168D+00 0.213D+00 0.634D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=5.62D-06 DE=-1.19D-08 OVMax= 8.55D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.10D+00 5.90D-01 7.28D-01 E= -2029.28634555410 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2029.28634555410 IErMin= 5 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.119D-01 0.885D-01 0.436D+00 0.465D+00 Coeff: -0.184D-02 0.119D-01 0.885D-01 0.436D+00 0.465D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.48D-06 DE=-6.46D-10 OVMax= 4.16D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.10D+00 5.99D-01 8.15D-01 5.82D-01 E= -2029.28634555428 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2029.28634555428 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.126D-01 0.321D-01 0.203D+00 0.293D+00 0.484D+00 Coeff: 0.511D-03-0.126D-01 0.321D-01 0.203D+00 0.293D+00 0.484D+00 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=7.94D-07 DE=-1.78D-10 OVMax= 1.91D-06 SCF Done: E(RB3LYP) = -2029.28634555 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0225 KE= 1.984618848432D+03 PE=-1.593239178320D+04 EE= 6.310105749652D+03 Leave Link 502 at Sun Oct 29 12:14:58 2023, MaxMem= 1073741824 cpu: 1189.0 elap: 149.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Oct 29 12:15:00 2023, MaxMem= 1073741824 cpu: 16.3 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 12:15:00 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 12:16:36 2023, MaxMem= 1073741824 cpu: 760.3 elap: 95.2 (Enter /opt/g16/l716.exe) Dipole =-1.01355263D+00 1.16169026D+00 2.17093989D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004860 0.000002754 0.000002972 2 13 0.000025095 0.000008172 0.000022270 3 6 -0.000009891 0.000002177 0.000006497 4 6 0.000002495 0.000002363 0.000001619 5 1 -0.000000641 -0.000000567 0.000002017 6 6 0.000002492 -0.000002670 0.000000746 7 1 0.000000461 0.000000301 -0.000000262 8 6 -0.000002196 -0.000000439 -0.000000308 9 1 0.000000471 0.000000256 -0.000000101 10 6 0.000000313 0.000002751 -0.000000019 11 6 0.000000933 0.000000376 0.000000212 12 1 0.000000747 0.000000305 -0.000000433 13 6 -0.000001037 -0.000000504 -0.000001224 14 1 0.000000372 0.000000104 -0.000000842 15 6 0.000000884 0.000002989 -0.000003847 16 1 -0.000001236 -0.000000530 -0.000001681 17 6 0.000010289 -0.000005556 -0.000026947 18 6 0.000001431 -0.000003791 0.000000601 19 6 0.000002443 -0.000005961 0.000010483 20 6 -0.000004007 0.000002852 -0.000000547 21 6 0.000000056 -0.000000581 -0.000000455 22 1 -0.000004392 -0.000000675 0.000001135 23 1 -0.000001422 -0.000001818 -0.000000269 24 1 0.000002633 0.000000172 0.000000652 25 6 -0.000001649 -0.000001949 -0.000000224 26 1 0.000000967 0.000000779 0.000000556 27 1 0.000001477 -0.000002329 0.000001114 28 1 0.000001388 0.000000018 -0.000000080 29 6 0.000003649 -0.000003254 -0.000000990 30 1 -0.000000348 0.000000585 -0.000000751 31 1 -0.000002411 -0.000000640 0.000000195 32 1 -0.000000207 -0.000000544 -0.000000223 33 6 0.000004730 0.000014290 0.000016594 34 6 -0.000007201 0.000003758 0.000000030 35 6 0.000000848 -0.000009205 -0.000002083 36 1 0.000000160 0.000000125 0.000001046 37 6 0.000006528 0.000005012 0.000003245 38 1 -0.000000654 -0.000001261 0.000001234 39 6 -0.000008606 0.000003806 0.000000523 40 1 0.000000247 -0.000000833 0.000000174 41 6 0.000001007 -0.000014667 -0.000005424 42 6 0.000000127 -0.000002976 0.000002422 43 1 0.000000149 -0.000000142 -0.000001703 44 1 0.000000491 0.000000353 0.000000394 45 1 0.000000381 -0.000000562 0.000000232 46 6 0.000000268 0.000001113 0.000001861 47 1 0.000000277 -0.000000249 -0.000000618 48 1 -0.000003587 0.000001648 -0.000001558 49 1 -0.000001163 -0.000000592 0.000000412 50 6 -0.000011816 -0.000004508 0.000010572 51 53 0.000002264 0.000001927 -0.000003378 52 53 -0.000006900 -0.000000246 -0.000007308 53 53 -0.000001270 0.000005114 -0.000009403 54 53 0.000000649 -0.000001792 -0.000008944 55 7 0.000010090 -0.000003614 -0.000006811 56 7 0.000007669 -0.000001252 -0.000016611 57 7 -0.000015844 0.000000045 0.000030470 58 7 -0.000012389 -0.000002886 -0.000019825 59 6 0.000007471 0.000001520 -0.000000832 60 1 0.000001414 -0.000000282 0.000000464 61 1 0.000000295 0.000000714 -0.000001628 62 1 -0.000000499 -0.000001185 0.000002328 63 6 0.000004779 0.000008325 0.000017279 64 6 -0.000004867 -0.000008056 -0.000001639 65 6 0.000004559 0.000012464 -0.000003969 66 6 0.000005988 0.000003480 -0.000004364 67 1 -0.000002113 -0.000001203 -0.000000452 68 6 -0.000002483 0.000005427 0.000001933 69 1 -0.000000034 -0.000000162 -0.000000510 70 6 -0.000003051 -0.000005853 0.000001021 71 1 -0.000000651 0.000001821 -0.000000858 72 6 0.000003486 0.000005800 -0.000002678 73 6 -0.000004590 -0.000002203 -0.000002161 74 1 -0.000000954 0.000001054 -0.000001961 75 1 0.000000141 0.000000294 0.000000787 76 1 -0.000000799 0.000000934 -0.000002137 77 1 0.000001211 -0.000004978 0.000000120 78 1 -0.000000270 -0.000002880 0.000001930 79 1 0.000000219 -0.000002580 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030470 RMS 0.000005660 Leave Link 716 at Sun Oct 29 12:16:36 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040887 RMS 0.000005948 Search for a local minimum. Step number 86 out of a maximum of 455 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59476D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -8.99D-08 DEPred=-5.77D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 5.41D-03 DXMaxT set to 7.94D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 -1 0 -1 -1 1 -1 1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 1 -1 1 -1 ITU= 0 0 -1 1 -1 0 Eigenvalues --- 0.00040 0.00071 0.00126 0.00195 0.00273 Eigenvalues --- 0.00315 0.00364 0.00456 0.00510 0.00721 Eigenvalues --- 0.00852 0.00920 0.01484 0.01499 0.01553 Eigenvalues --- 0.01564 0.01584 0.01641 0.01650 0.01718 Eigenvalues --- 0.01752 0.01819 0.01880 0.01903 0.01936 Eigenvalues --- 0.01968 0.01981 0.02002 0.02019 0.02059 Eigenvalues --- 0.02074 0.02087 0.02104 0.02105 0.02106 Eigenvalues --- 0.02130 0.02136 0.02141 0.02149 0.02153 Eigenvalues --- 0.02162 0.02190 0.02253 0.02266 0.02294 Eigenvalues --- 0.02409 0.02642 0.02858 0.03272 0.03409 Eigenvalues --- 0.03970 0.04633 0.05046 0.05236 0.05261 Eigenvalues --- 0.05304 0.05627 0.05680 0.05764 0.05800 Eigenvalues --- 0.05831 0.06213 0.06504 0.06912 0.07064 Eigenvalues --- 0.07091 0.07165 0.07265 0.07322 0.07365 Eigenvalues --- 0.07390 0.07442 0.07602 0.07753 0.08162 Eigenvalues --- 0.08494 0.08666 0.08899 0.09105 0.09939 Eigenvalues --- 0.11911 0.12253 0.13367 0.13572 0.14895 Eigenvalues --- 0.15222 0.15328 0.15522 0.15800 0.15828 Eigenvalues --- 0.15934 0.15947 0.15980 0.15983 0.15994 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16011 0.16019 0.16024 0.16028 0.16033 Eigenvalues --- 0.16052 0.16062 0.16068 0.16105 0.16114 Eigenvalues --- 0.16146 0.16157 0.16186 0.16224 0.16328 Eigenvalues --- 0.16394 0.16730 0.17280 0.18596 0.18918 Eigenvalues --- 0.19521 0.20628 0.21852 0.22069 0.22087 Eigenvalues --- 0.22222 0.22316 0.23264 0.23461 0.23508 Eigenvalues --- 0.23683 0.23949 0.24132 0.24217 0.24775 Eigenvalues --- 0.24941 0.25139 0.25213 0.25297 0.25558 Eigenvalues --- 0.25973 0.26319 0.27849 0.28720 0.28926 Eigenvalues --- 0.29034 0.29889 0.31769 0.31942 0.32047 Eigenvalues --- 0.32722 0.32896 0.32941 0.33035 0.33149 Eigenvalues --- 0.33218 0.33382 0.33524 0.33567 0.33673 Eigenvalues --- 0.33720 0.33764 0.33836 0.33876 0.33946 Eigenvalues --- 0.33978 0.34007 0.34014 0.34036 0.34044 Eigenvalues --- 0.34075 0.34089 0.34168 0.34309 0.34567 Eigenvalues --- 0.34712 0.34786 0.34816 0.34819 0.34824 Eigenvalues --- 0.34836 0.34946 0.34971 0.34983 0.35019 Eigenvalues --- 0.35064 0.35105 0.35251 0.35446 0.35792 Eigenvalues --- 0.35821 0.36458 0.37735 0.37972 0.38882 Eigenvalues --- 0.39779 0.40060 0.40304 0.40689 0.40878 Eigenvalues --- 0.41350 0.41717 0.42077 0.42360 0.42398 Eigenvalues --- 0.42691 0.42885 0.44071 0.44990 0.45192 Eigenvalues --- 0.45326 0.45439 0.45873 0.46089 0.46378 Eigenvalues --- 0.46511 0.46685 0.48871 0.49841 0.50063 Eigenvalues --- 0.52309 0.59564 0.61928 0.76255 0.86421 Eigenvalues --- 3.15860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.47117517D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.99D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7947126343D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.75D-09 Info= 0 Equed=N FErr= 1.66D-10 BErr= 7.13D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.48D-09 Info= 0 Equed=N FErr= 7.57D-11 BErr= 8.54D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.06D-09 Info= 0 Equed=N FErr= 2.03D-11 BErr= 8.32D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.60D-08 Info= 0 Equed=N FErr= 1.39D-12 BErr= 9.11D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.19D-08 Info= 0 Equed=N FErr= 1.76D-12 BErr= 3.51D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.72D-07 Info= 0 Equed=N FErr= 2.33D-13 BErr= 4.82D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41949 -0.39294 -0.61878 0.88499 -0.29275 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020043 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.31D-03 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75772 -0.00000 0.00002 -0.00001 0.00001 4.75773 R2 4.73776 0.00000 -0.00002 -0.00001 -0.00003 4.73774 R3 3.67388 -0.00001 -0.00006 -0.00001 -0.00007 3.67382 R4 3.59358 0.00000 0.00005 0.00000 0.00005 3.59363 R5 4.73509 0.00000 0.00001 0.00001 0.00002 4.73510 R6 4.75967 0.00000 0.00000 0.00001 0.00001 4.75968 R7 3.63290 -0.00002 0.00005 -0.00008 -0.00003 3.63287 R8 3.62092 -0.00000 -0.00001 -0.00000 -0.00001 3.62091 R9 2.62021 0.00000 0.00001 0.00000 0.00001 2.62022 R10 2.71405 -0.00002 -0.00001 0.00000 -0.00001 2.71404 R11 2.70211 0.00000 0.00001 0.00001 0.00002 2.70213 R12 2.04638 -0.00000 -0.00000 -0.00000 -0.00000 2.04638 R13 2.65609 0.00001 -0.00000 -0.00000 -0.00000 2.65609 R14 2.05025 0.00000 -0.00000 0.00000 -0.00000 2.05025 R15 2.58952 0.00001 0.00000 0.00000 0.00000 2.58953 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R17 2.68073 0.00000 -0.00000 -0.00000 -0.00001 2.68072 R18 2.67965 0.00000 0.00000 -0.00000 0.00000 2.67965 R19 2.73336 -0.00001 0.00000 0.00001 0.00001 2.73337 R20 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R21 2.59034 0.00001 -0.00000 0.00000 -0.00000 2.59034 R22 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R23 2.65733 0.00001 0.00000 -0.00000 0.00000 2.65733 R24 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R25 2.61849 0.00000 -0.00000 0.00000 0.00000 2.61849 R26 2.71172 -0.00002 -0.00000 -0.00000 -0.00000 2.71172 R27 2.69427 -0.00001 -0.00000 -0.00001 -0.00001 2.69426 R28 2.91012 -0.00000 -0.00001 0.00001 -0.00000 2.91012 R29 2.58294 0.00000 -0.00001 0.00001 -0.00000 2.58294 R30 2.53431 -0.00001 0.00001 -0.00001 -0.00000 2.53431 R31 2.92378 0.00000 0.00000 -0.00000 -0.00000 2.92378 R32 2.92009 -0.00000 0.00000 -0.00000 -0.00000 2.92009 R33 2.91364 -0.00000 -0.00000 0.00000 -0.00000 2.91363 R34 2.05867 0.00000 0.00000 0.00000 0.00000 2.05867 R35 2.05582 -0.00000 -0.00000 -0.00000 -0.00001 2.05581 R36 2.06650 0.00000 -0.00000 0.00000 0.00000 2.06650 R37 2.06811 0.00000 0.00000 -0.00000 0.00000 2.06811 R38 2.06231 0.00000 0.00000 0.00000 0.00001 2.06232 R39 2.06272 0.00000 0.00000 -0.00000 0.00000 2.06272 R40 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R41 2.06235 0.00000 0.00000 -0.00000 0.00000 2.06235 R42 2.06586 0.00000 -0.00000 0.00000 -0.00000 2.06585 R43 2.66471 -0.00000 0.00001 -0.00001 0.00000 2.66472 R44 2.65814 0.00001 -0.00000 0.00002 0.00002 2.65816 R45 2.69368 -0.00001 -0.00001 -0.00001 -0.00002 2.69367 R46 2.64086 0.00001 -0.00001 0.00001 0.00001 2.64086 R47 2.85053 -0.00000 -0.00000 -0.00000 -0.00000 2.85052 R48 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R49 2.63300 -0.00000 0.00001 -0.00001 -0.00001 2.63299 R50 2.05160 0.00000 -0.00000 -0.00000 -0.00000 2.05160 R51 2.62831 0.00000 -0.00001 0.00001 0.00000 2.62831 R52 2.05315 0.00000 -0.00000 0.00000 0.00000 2.05315 R53 2.64495 -0.00001 0.00000 -0.00001 -0.00001 2.64494 R54 2.84813 0.00000 -0.00000 0.00001 0.00000 2.84813 R55 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R56 2.06490 0.00000 -0.00000 0.00000 -0.00000 2.06490 R57 2.07000 -0.00000 0.00000 -0.00000 -0.00000 2.06999 R58 2.06714 0.00000 -0.00000 0.00000 0.00000 2.06714 R59 2.05650 0.00000 -0.00000 0.00000 0.00000 2.05650 R60 2.06835 0.00000 0.00000 -0.00000 0.00000 2.06836 R61 2.54786 0.00001 -0.00001 0.00001 0.00001 2.54787 R62 2.52845 0.00000 0.00000 -0.00001 -0.00001 2.52844 R63 2.82144 0.00000 0.00000 0.00000 0.00000 2.82144 R64 2.68256 -0.00000 0.00001 -0.00001 0.00000 2.68256 R65 2.06704 -0.00000 0.00001 -0.00000 0.00000 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-0.00000 0.00002 0.00001 -0.01670 D143 3.10996 0.00000 -0.00001 0.00003 0.00002 3.10998 D144 -3.11784 -0.00000 0.00001 -0.00003 -0.00002 -3.11786 D145 0.02218 -0.00000 -0.00001 -0.00001 -0.00002 0.02215 D146 0.00883 -0.00000 0.00000 -0.00002 -0.00001 0.00881 D147 -3.13435 -0.00000 -0.00001 -0.00000 -0.00002 -3.13436 D148 0.02071 -0.00000 0.00002 -0.00001 0.00001 0.02072 D149 -3.11540 -0.00000 0.00005 -0.00004 0.00001 -3.11539 D150 -3.12244 -0.00000 0.00000 0.00001 0.00001 -3.12244 D151 0.02463 -0.00000 0.00003 -0.00003 0.00001 0.02464 D152 2.30388 -0.00000 0.00029 -0.00002 0.00026 2.30414 D153 0.19415 0.00000 0.00029 -0.00001 0.00028 0.19443 D154 -1.89613 -0.00000 0.00029 -0.00003 0.00026 -1.89587 D155 -0.84344 0.00000 0.00026 0.00001 0.00027 -0.84318 D156 -2.95317 0.00000 0.00026 0.00002 0.00028 -2.95289 D157 1.23973 -0.00000 0.00026 0.00000 0.00026 1.23999 D158 0.13617 0.00000 0.00001 0.00000 0.00001 0.13618 D159 2.77041 0.00001 -0.00003 -0.00001 -0.00004 2.77037 D160 -2.96662 -0.00001 -0.00000 -0.00007 -0.00007 -2.96669 D161 -0.33238 -0.00000 -0.00005 -0.00007 -0.00012 -0.33250 D162 -0.13661 0.00000 -0.00002 0.00000 -0.00001 -0.13662 D163 -3.03095 -0.00001 0.00000 -0.00011 -0.00011 -3.03106 D164 2.96417 0.00001 0.00000 0.00007 0.00007 2.96424 D165 0.06982 -0.00000 0.00002 -0.00004 -0.00002 0.06980 D166 1.23188 0.00000 0.00012 0.00000 0.00012 1.23200 D167 -0.80249 0.00000 0.00013 0.00002 0.00015 -0.80234 D168 -2.93291 0.00000 0.00013 0.00001 0.00014 -2.93277 D169 -1.86424 -0.00000 0.00010 -0.00008 0.00003 -1.86422 D170 2.38457 -0.00000 0.00011 -0.00006 0.00005 2.38463 D171 0.25415 -0.00000 0.00011 -0.00007 0.00004 0.25419 D172 1.29836 0.00000 0.00007 -0.00015 -0.00008 1.29828 D173 -1.76796 0.00001 0.00005 -0.00012 -0.00007 -1.76803 D174 -2.24412 0.00001 0.00005 0.00001 0.00006 -2.24405 D175 0.97276 0.00001 0.00003 0.00004 0.00007 0.97282 D176 -0.05967 0.00000 0.00003 0.00000 0.00003 -0.05964 D177 3.11925 -0.00000 0.00000 -0.00003 -0.00003 3.11922 D178 3.00673 0.00000 0.00005 -0.00003 0.00002 3.00675 D179 -0.09754 -0.00000 0.00003 -0.00006 -0.00003 -0.09757 D180 -3.12174 0.00000 -0.00002 0.00004 0.00002 -3.12171 D181 0.07253 0.00000 -0.00005 0.00008 0.00003 0.07256 D182 0.09738 0.00000 -0.00004 0.00007 0.00003 0.09741 D183 -2.99153 0.00000 -0.00008 0.00012 0.00004 -2.99150 D184 2.81506 -0.00000 -0.00010 -0.00015 -0.00025 2.81481 D185 0.70653 0.00000 -0.00010 -0.00014 -0.00024 0.70630 D186 -1.38386 -0.00000 -0.00008 -0.00018 -0.00026 -1.38412 D187 -0.36444 0.00000 -0.00008 -0.00011 -0.00019 -0.36464 D188 -2.47297 0.00000 -0.00008 -0.00010 -0.00018 -2.47315 D189 1.71982 0.00000 -0.00006 -0.00014 -0.00020 1.71962 D190 -3.11551 0.00000 0.00000 -0.00000 0.00000 -3.11550 D191 0.03039 -0.00000 -0.00000 0.00001 0.00001 0.03040 D192 0.06304 -0.00000 -0.00002 -0.00004 -0.00005 0.06299 D193 -3.07424 -0.00000 -0.00002 -0.00003 -0.00005 -3.07429 D194 -3.13640 0.00000 -0.00002 0.00001 -0.00001 -3.13641 D195 0.03488 0.00000 -0.00002 0.00004 0.00002 0.03491 D196 0.00955 -0.00000 -0.00003 0.00002 -0.00000 0.00955 D197 -3.10235 0.00000 -0.00002 0.00005 0.00003 -3.10232 D198 3.08466 -0.00000 0.00001 -0.00004 -0.00003 3.08463 D199 -0.03473 -0.00000 0.00000 -0.00003 -0.00002 -0.03475 D200 -0.02724 -0.00000 0.00002 -0.00002 0.00000 -0.02724 D201 3.13656 0.00000 0.00001 -0.00001 0.00001 3.13656 D202 -0.03061 -0.00000 0.00002 -0.00002 -0.00000 -0.03061 D203 3.06072 -0.00000 0.00006 -0.00007 -0.00001 3.06071 D204 3.13290 0.00000 0.00001 -0.00001 0.00000 3.13290 D205 -0.05895 -0.00000 0.00005 -0.00006 -0.00001 -0.05896 D206 -1.73608 -0.00000 0.00014 -0.00003 0.00011 -1.73597 D207 2.47465 -0.00000 0.00013 -0.00003 0.00011 2.47476 D208 0.39511 -0.00000 0.00013 -0.00003 0.00010 0.39522 D209 1.45839 0.00000 0.00010 0.00001 0.00011 1.45851 D210 -0.61406 0.00000 0.00010 0.00002 0.00012 -0.61395 D211 -2.69360 0.00000 0.00009 0.00002 0.00011 -2.69349 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.707576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,51) 2.5177 -DE/DX = 0.0 ! ! R2 R(1,52) 2.5071 -DE/DX = 0.0 ! ! R3 R(1,55) 1.9441 -DE/DX = 0.0 ! ! R4 R(1,56) 1.9016 -DE/DX = 0.0 ! ! R5 R(2,53) 2.5057 -DE/DX = 0.0 ! ! R6 R(2,54) 2.5187 -DE/DX = 0.0 ! ! R7 R(2,57) 1.9224 -DE/DX = 0.0 ! ! R8 R(2,58) 1.9161 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4362 -DE/DX = 0.0 ! ! R11 R(3,55) 1.4299 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R13 R(4,6) 1.4055 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R15 R(6,8) 1.3703 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! R17 R(8,10) 1.4186 -DE/DX = 0.0 ! ! R18 R(10,11) 1.418 -DE/DX = 0.0 ! ! R19 R(10,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0858 -DE/DX = 0.0 ! ! R21 R(11,13) 1.3707 -DE/DX = 0.0 ! ! R22 R(13,14) 1.085 -DE/DX = 0.0 ! ! R23 R(13,15) 1.4062 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0838 -DE/DX = 0.0 ! ! R25 R(15,17) 1.3856 -DE/DX = 0.0 ! ! R26 R(17,18) 1.435 -DE/DX = 0.0 ! ! R27 R(17,57) 1.4257 -DE/DX = 0.0 ! ! R28 R(19,20) 1.54 -DE/DX = 0.0 ! ! R29 R(19,55) 1.3668 -DE/DX = 0.0 ! ! R30 R(19,56) 1.3411 -DE/DX = 0.0 ! ! R31 R(20,21) 1.5472 -DE/DX = 0.0 ! ! R32 R(20,25) 1.5452 -DE/DX = 0.0 ! ! R33 R(20,29) 1.5418 -DE/DX = 0.0 ! ! R34 R(21,22) 1.0894 -DE/DX = 0.0 ! ! R35 R(21,23) 1.0879 -DE/DX = 0.0 ! ! R36 R(21,24) 1.0935 -DE/DX = 0.0 ! ! R37 R(25,26) 1.0944 -DE/DX = 0.0 ! ! R38 R(25,27) 1.0913 -DE/DX = 0.0 ! ! R39 R(25,28) 1.0915 -DE/DX = 0.0 ! ! R40 R(29,30) 1.0889 -DE/DX = 0.0 ! ! R41 R(29,31) 1.0913 -DE/DX = 0.0 ! ! R42 R(29,32) 1.0932 -DE/DX = 0.0 ! ! R43 R(33,34) 1.4101 -DE/DX = 0.0 ! ! R44 R(33,41) 1.4066 -DE/DX = 0.0 ! ! R45 R(33,56) 1.4254 -DE/DX = 0.0 ! ! R46 R(34,35) 1.3975 -DE/DX = 0.0 ! ! R47 R(34,42) 1.5084 -DE/DX = 0.0 ! ! R48 R(35,36) 1.0861 -DE/DX = 0.0 ! ! R49 R(35,37) 1.3933 -DE/DX = 0.0 ! ! R50 R(37,38) 1.0857 -DE/DX = 0.0 ! ! R51 R(37,39) 1.3908 -DE/DX = 0.0 ! ! R52 R(39,40) 1.0865 -DE/DX = 0.0 ! ! R53 R(39,41) 1.3996 -DE/DX = 0.0 ! ! R54 R(41,46) 1.5072 -DE/DX = 0.0 ! ! R55 R(42,43) 1.0916 -DE/DX = 0.0 ! ! R56 R(42,44) 1.0927 -DE/DX = 0.0 ! ! R57 R(42,45) 1.0954 -DE/DX = 0.0 ! ! R58 R(46,47) 1.0939 -DE/DX = 0.0 ! ! R59 R(46,48) 1.0883 -DE/DX = 0.0 ! ! R60 R(46,49) 1.0945 -DE/DX = 0.0 ! ! R61 R(50,57) 1.3483 -DE/DX = 0.0 ! ! R62 R(50,58) 1.338 -DE/DX = 0.0 ! ! R63 R(50,59) 1.493 -DE/DX = 0.0 ! ! R64 R(58,63) 1.4195 -DE/DX = 0.0 ! ! R65 R(59,60) 1.0938 -DE/DX = 0.0 ! ! R66 R(59,61) 1.0918 -DE/DX = 0.0 ! ! R67 R(59,62) 1.0879 -DE/DX = 0.0 ! ! R68 R(63,64) 1.4111 -DE/DX = 0.0 ! ! R69 R(63,72) 1.4105 -DE/DX = 0.0 ! ! R70 R(64,65) 1.5049 -DE/DX = 0.0 ! ! R71 R(64,66) 1.3951 -DE/DX = 0.0 ! ! R72 R(65,77) 1.0927 -DE/DX = 0.0 ! ! R73 R(65,78) 1.0888 -DE/DX = 0.0 ! ! R74 R(65,79) 1.0963 -DE/DX = 0.0 ! ! R75 R(66,67) 1.0861 -DE/DX = 0.0 ! ! R76 R(66,68) 1.3937 -DE/DX = 0.0 ! ! R77 R(68,69) 1.0856 -DE/DX = 0.0 ! ! R78 R(68,70) 1.3895 -DE/DX = 0.0 ! ! R79 R(70,71) 1.0865 -DE/DX = 0.0 ! ! R80 R(70,72) 1.4011 -DE/DX = 0.0 ! ! R81 R(72,73) 1.5104 -DE/DX = 0.0 ! ! R82 R(73,74) 1.0956 -DE/DX = 0.0 ! ! R83 R(73,75) 1.0931 -DE/DX = 0.0 ! ! R84 R(73,76) 1.0919 -DE/DX = 0.0 ! ! A1 A(51,1,52) 111.5741 -DE/DX = 0.0 ! ! A2 A(51,1,55) 111.2059 -DE/DX = 0.0 ! ! A3 A(51,1,56) 119.9503 -DE/DX = 0.0 ! ! A4 A(52,1,55) 126.2666 -DE/DX = 0.0 ! ! A5 A(52,1,56) 112.7496 -DE/DX = 0.0 ! ! A6 A(55,1,56) 69.818 -DE/DX = 0.0 ! ! A7 A(53,2,54) 113.6036 -DE/DX = 0.0 ! ! A8 A(53,2,57) 118.6624 -DE/DX = 0.0 ! ! A9 A(53,2,58) 122.0462 -DE/DX = 0.0 ! ! A10 A(54,2,57) 115.4202 -DE/DX = 0.0 ! ! A11 A(54,2,58) 110.2413 -DE/DX = 0.0 ! ! A12 A(57,2,58) 70.1483 -DE/DX = 0.0 ! ! A13 A(4,3,18) 119.8405 -DE/DX = 0.0 ! ! A14 A(4,3,55) 115.9057 -DE/DX = 0.0 ! ! A15 A(18,3,55) 124.214 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2101 -DE/DX = 0.0 ! ! A17 A(3,4,6) 122.6932 -DE/DX = 0.0 ! ! A18 A(5,4,6) 119.0896 -DE/DX = 0.0 ! ! A19 A(4,6,7) 119.7433 -DE/DX = 0.0 ! ! A20 A(4,6,8) 119.0949 -DE/DX = 0.0 ! ! A21 A(7,6,8) 121.1584 -DE/DX = 0.0 ! ! A22 A(6,8,9) 120.9524 -DE/DX = 0.0 ! ! A23 A(6,8,10) 120.7428 -DE/DX = 0.0 ! ! A24 A(9,8,10) 118.3039 -DE/DX = 0.0 ! ! A25 A(8,10,11) 118.3534 -DE/DX = 0.0 ! ! A26 A(8,10,18) 120.8454 -DE/DX = 0.0 ! ! A27 A(11,10,18) 120.7986 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.2277 -DE/DX = 0.0 ! ! A29 A(10,11,13) 120.8705 -DE/DX = 0.0 ! ! A30 A(12,11,13) 120.9015 -DE/DX = 0.0 ! ! A31 A(11,13,14) 121.1165 -DE/DX = 0.0 ! ! A32 A(11,13,15) 119.1572 -DE/DX = 0.0 ! ! A33 A(14,13,15) 119.726 -DE/DX = 0.0 ! ! A34 A(13,15,16) 119.5982 -DE/DX = 0.0 ! ! A35 A(13,15,17) 122.2669 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.1344 -DE/DX = 0.0 ! ! A37 A(15,17,18) 120.3897 -DE/DX = 0.0 ! ! A38 A(15,17,57) 115.3687 -DE/DX = 0.0 ! ! A39 A(18,17,57) 124.2415 -DE/DX = 0.0 ! ! A40 A(3,18,10) 116.752 -DE/DX = 0.0 ! ! A41 A(3,18,17) 126.7149 -DE/DX = 0.0 ! ! A42 A(10,18,17) 116.5161 -DE/DX = 0.0 ! ! A43 A(20,19,55) 125.0246 -DE/DX = 0.0 ! ! A44 A(20,19,56) 126.2279 -DE/DX = 0.0 ! ! A45 A(55,19,56) 108.745 -DE/DX = 0.0 ! ! A46 A(19,20,21) 110.5344 -DE/DX = 0.0 ! ! A47 A(19,20,25) 109.8867 -DE/DX = 0.0 ! ! A48 A(19,20,29) 111.6985 -DE/DX = 0.0 ! ! A49 A(21,20,25) 107.5796 -DE/DX = 0.0 ! ! A50 A(21,20,29) 107.4737 -DE/DX = 0.0 ! ! A51 A(25,20,29) 109.5526 -DE/DX = 0.0 ! ! A52 A(20,21,22) 111.6994 -DE/DX = 0.0 ! ! A53 A(20,21,23) 112.4488 -DE/DX = 0.0 ! ! A54 A(20,21,24) 107.7635 -DE/DX = 0.0 ! ! A55 A(22,21,23) 109.216 -DE/DX = 0.0 ! ! A56 A(22,21,24) 107.5823 -DE/DX = 0.0 ! ! A57 A(23,21,24) 107.9341 -DE/DX = 0.0 ! ! A58 A(20,25,26) 108.2989 -DE/DX = 0.0 ! ! A59 A(20,25,27) 111.4319 -DE/DX = 0.0 ! ! A60 A(20,25,28) 112.0195 -DE/DX = 0.0 ! ! A61 A(26,25,27) 107.7412 -DE/DX = 0.0 ! ! A62 A(26,25,28) 107.9047 -DE/DX = 0.0 ! ! A63 A(27,25,28) 109.2849 -DE/DX = 0.0 ! ! A64 A(20,29,30) 112.6862 -DE/DX = 0.0 ! ! A65 A(20,29,31) 111.3891 -DE/DX = 0.0 ! ! A66 A(20,29,32) 108.334 -DE/DX = 0.0 ! ! A67 A(30,29,31) 108.7655 -DE/DX = 0.0 ! ! A68 A(30,29,32) 107.7358 -DE/DX = 0.0 ! ! A69 A(31,29,32) 107.7477 -DE/DX = 0.0 ! ! A70 A(34,33,41) 121.3743 -DE/DX = 0.0 ! ! A71 A(34,33,56) 117.9005 -DE/DX = 0.0 ! ! A72 A(41,33,56) 120.4662 -DE/DX = 0.0 ! ! A73 A(33,34,35) 118.3456 -DE/DX = 0.0 ! ! A74 A(33,34,42) 121.5441 -DE/DX = 0.0 ! ! A75 A(35,34,42) 120.0384 -DE/DX = 0.0 ! ! A76 A(34,35,36) 118.9406 -DE/DX = 0.0 ! ! A77 A(34,35,37) 120.9881 -DE/DX = 0.0 ! ! A78 A(36,35,37) 120.0657 -DE/DX = 0.0 ! ! A79 A(35,37,38) 120.0915 -DE/DX = 0.0 ! ! A80 A(35,37,39) 119.7674 -DE/DX = 0.0 ! ! A81 A(38,37,39) 120.1356 -DE/DX = 0.0 ! ! A82 A(37,39,40) 120.0642 -DE/DX = 0.0 ! ! A83 A(37,39,41) 121.191 -DE/DX = 0.0 ! ! A84 A(40,39,41) 118.7447 -DE/DX = 0.0 ! ! A85 A(33,41,39) 118.1904 -DE/DX = 0.0 ! ! A86 A(33,41,46) 122.5063 -DE/DX = 0.0 ! ! A87 A(39,41,46) 119.3026 -DE/DX = 0.0 ! ! A88 A(34,42,43) 112.8711 -DE/DX = 0.0 ! ! A89 A(34,42,44) 110.638 -DE/DX = 0.0 ! ! A90 A(34,42,45) 110.7694 -DE/DX = 0.0 ! ! A91 A(43,42,44) 108.1906 -DE/DX = 0.0 ! ! A92 A(43,42,45) 106.4384 -DE/DX = 0.0 ! ! A93 A(44,42,45) 107.7053 -DE/DX = 0.0 ! ! A94 A(41,46,47) 111.0763 -DE/DX = 0.0 ! ! A95 A(41,46,48) 112.6669 -DE/DX = 0.0 ! ! A96 A(41,46,49) 110.3408 -DE/DX = 0.0 ! ! A97 A(47,46,48) 107.6568 -DE/DX = 0.0 ! ! A98 A(47,46,49) 107.6936 -DE/DX = 0.0 ! ! A99 A(48,46,49) 107.1915 -DE/DX = 0.0 ! ! A100 A(57,50,58) 110.3959 -DE/DX = 0.0 ! ! A101 A(57,50,59) 122.6931 -DE/DX = 0.0 ! ! A102 A(58,50,59) 126.8685 -DE/DX = 0.0 ! ! A103 A(1,55,3) 128.0176 -DE/DX = 0.0 ! ! A104 A(1,55,19) 89.3233 -DE/DX = 0.0 ! ! A105 A(3,55,19) 120.7903 -DE/DX = 0.0 ! ! A106 A(1,56,19) 91.9139 -DE/DX = 0.0 ! ! A107 A(1,56,33) 136.5369 -DE/DX = 0.0 ! ! A108 A(19,56,33) 131.3613 -DE/DX = 0.0 ! ! A109 A(2,57,17) 138.7783 -DE/DX = 0.0 ! ! A110 A(2,57,50) 89.071 -DE/DX = 0.0 ! ! A111 A(17,57,50) 121.6868 -DE/DX = 0.0 ! ! A112 A(2,58,50) 89.6411 -DE/DX = 0.0 ! ! A113 A(2,58,63) 141.1598 -DE/DX = 0.0 ! ! A114 A(50,58,63) 126.9212 -DE/DX = 0.0 ! ! A115 A(50,59,60) 108.9654 -DE/DX = 0.0 ! ! A116 A(50,59,61) 109.7839 -DE/DX = 0.0 ! ! A117 A(50,59,62) 111.318 -DE/DX = 0.0 ! ! A118 A(60,59,61) 106.733 -DE/DX = 0.0 ! ! A119 A(60,59,62) 109.9094 -DE/DX = 0.0 ! ! A120 A(61,59,62) 110.0174 -DE/DX = 0.0 ! ! A121 A(58,63,64) 117.929 -DE/DX = 0.0 ! ! A122 A(58,63,72) 121.0169 -DE/DX = 0.0 ! ! A123 A(64,63,72) 120.9108 -DE/DX = 0.0 ! ! A124 A(63,64,65) 121.1517 -DE/DX = 0.0 ! ! A125 A(63,64,66) 118.6214 -DE/DX = 0.0 ! ! A126 A(65,64,66) 120.1923 -DE/DX = 0.0 ! ! A127 A(64,65,77) 110.7862 -DE/DX = 0.0 ! ! A128 A(64,65,78) 111.9102 -DE/DX = 0.0 ! ! A129 A(64,65,79) 110.8786 -DE/DX = 0.0 ! ! A130 A(77,65,78) 108.1698 -DE/DX = 0.0 ! ! A131 A(77,65,79) 107.6139 -DE/DX = 0.0 ! ! A132 A(78,65,79) 107.3034 -DE/DX = 0.0 ! ! A133 A(64,66,67) 118.8465 -DE/DX = 0.0 ! ! A134 A(64,66,68) 121.0705 -DE/DX = 0.0 ! ! A135 A(67,66,68) 120.0826 -DE/DX = 0.0 ! ! A136 A(66,68,69) 120.1915 -DE/DX = 0.0 ! ! A137 A(66,68,70) 119.6015 -DE/DX = 0.0 ! ! A138 A(69,68,70) 120.1849 -DE/DX = 0.0 ! ! A139 A(68,70,71) 120.0006 -DE/DX = 0.0 ! ! A140 A(68,70,72) 121.3176 -DE/DX = 0.0 ! ! A141 A(71,70,72) 118.6699 -DE/DX = 0.0 ! ! A142 A(63,72,70) 118.2125 -DE/DX = 0.0 ! ! A143 A(63,72,73) 123.1068 -DE/DX = 0.0 ! ! A144 A(70,72,73) 118.6139 -DE/DX = 0.0 ! ! A145 A(72,73,74) 112.3114 -DE/DX = 0.0 ! ! A146 A(72,73,75) 109.6721 -DE/DX = 0.0 ! ! A147 A(72,73,76) 112.1647 -DE/DX = 0.0 ! ! A148 A(74,73,75) 106.9246 -DE/DX = 0.0 ! ! A149 A(74,73,76) 108.1897 -DE/DX = 0.0 ! ! A150 A(75,73,76) 107.3227 -DE/DX = 0.0 ! ! D1 D(51,1,55,3) -17.3217 -DE/DX = 0.0 ! ! D2 D(51,1,55,19) 112.513 -DE/DX = 0.0 ! ! D3 D(52,1,55,3) 123.3783 -DE/DX = 0.0 ! ! D4 D(52,1,55,19) -106.787 -DE/DX = 0.0 ! ! D5 D(56,1,55,3) -132.6576 -DE/DX = 0.0 ! ! D6 D(56,1,55,19) -2.8229 -DE/DX = 0.0 ! ! D7 D(51,1,56,19) -100.5944 -DE/DX = 0.0 ! ! D8 D(51,1,56,33) 84.2524 -DE/DX = 0.0 ! ! D9 D(52,1,56,19) 124.8349 -DE/DX = 0.0 ! ! D10 D(52,1,56,33) -50.3183 -DE/DX = 0.0 ! ! D11 D(55,1,56,19) 2.8785 -DE/DX = 0.0 ! ! D12 D(55,1,56,33) -172.2747 -DE/DX = 0.0 ! ! D13 D(53,2,57,17) 96.9789 -DE/DX = 0.0 ! ! D14 D(53,2,57,50) -121.8789 -DE/DX = 0.0 ! ! D15 D(54,2,57,17) -42.9313 -DE/DX = 0.0 ! ! D16 D(54,2,57,50) 98.2109 -DE/DX = 0.0 ! ! D17 D(58,2,57,17) -146.5625 -DE/DX = 0.0 ! ! D18 D(58,2,57,50) -5.4203 -DE/DX = 0.0 ! ! D19 D(53,2,58,50) 117.524 -DE/DX = 0.0 ! ! D20 D(53,2,58,63) -80.6544 -DE/DX = 0.0 ! ! D21 D(54,2,58,50) -105.2266 -DE/DX = 0.0 ! ! D22 D(54,2,58,63) 56.5949 -DE/DX = 0.0 ! ! D23 D(57,2,58,50) 5.4615 -DE/DX = 0.0 ! ! D24 D(57,2,58,63) 167.283 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) 176.9404 -DE/DX = 0.0 ! ! D26 D(18,3,4,6) -2.0804 -DE/DX = 0.0 ! ! D27 D(55,3,4,5) -0.8603 -DE/DX = 0.0 ! ! D28 D(55,3,4,6) -179.8812 -DE/DX = 0.0 ! ! D29 D(4,3,18,10) 1.908 -DE/DX = 0.0 ! ! D30 D(4,3,18,17) -179.6557 -DE/DX = 0.0 ! ! D31 D(55,3,18,10) 179.5157 -DE/DX = 0.0 ! ! D32 D(55,3,18,17) -2.0481 -DE/DX = 0.0 ! ! D33 D(4,3,55,1) 62.9432 -DE/DX = 0.0 ! ! D34 D(4,3,55,19) -53.6982 -DE/DX = 0.0 ! ! D35 D(18,3,55,1) -114.7499 -DE/DX = 0.0 ! ! D36 D(18,3,55,19) 128.6088 -DE/DX = 0.0 ! ! D37 D(3,4,6,7) -179.7378 -DE/DX = 0.0 ! ! D38 D(3,4,6,8) 0.9192 -DE/DX = 0.0 ! ! D39 D(5,4,6,7) 1.2496 -DE/DX = 0.0 ! ! D40 D(5,4,6,8) -178.0935 -DE/DX = 0.0 ! ! D41 D(4,6,8,9) 179.981 -DE/DX = 0.0 ! ! D42 D(4,6,8,10) 0.3377 -DE/DX = 0.0 ! ! D43 D(7,6,8,9) 0.6475 -DE/DX = 0.0 ! ! D44 D(7,6,8,10) -178.9957 -DE/DX = 0.0 ! ! D45 D(6,8,10,11) -179.813 -DE/DX = 0.0 ! ! D46 D(6,8,10,18) -0.3977 -DE/DX = 0.0 ! ! D47 D(9,8,10,11) 0.5344 -DE/DX = 0.0 ! ! D48 D(9,8,10,18) 179.9497 -DE/DX = 0.0 ! ! D49 D(8,10,11,12) -0.6112 -DE/DX = 0.0 ! ! D50 D(8,10,11,13) 179.1767 -DE/DX = 0.0 ! ! D51 D(18,10,11,12) 179.9732 -DE/DX = 0.0 ! ! D52 D(18,10,11,13) -0.2389 -DE/DX = 0.0 ! ! D53 D(8,10,18,3) -0.7203 -DE/DX = 0.0 ! ! D54 D(8,10,18,17) -179.3195 -DE/DX = 0.0 ! ! D55 D(11,10,18,3) 178.6807 -DE/DX = 0.0 ! ! D56 D(11,10,18,17) 0.0815 -DE/DX = 0.0 ! ! D57 D(10,11,13,14) -179.8369 -DE/DX = 0.0 ! ! D58 D(10,11,13,15) 0.3681 -DE/DX = 0.0 ! ! D59 D(12,11,13,14) -0.0547 -DE/DX = 0.0 ! ! D60 D(12,11,13,15) -179.8496 -DE/DX = 0.0 ! ! D61 D(11,13,15,16) 179.8959 -DE/DX = 0.0 ! ! D62 D(11,13,15,17) -0.3579 -DE/DX = 0.0 ! ! D63 D(14,13,15,16) 0.0981 -DE/DX = 0.0 ! ! D64 D(14,13,15,17) 179.8443 -DE/DX = 0.0 ! ! D65 D(13,15,17,18) 0.2064 -DE/DX = 0.0 ! ! D66 D(13,15,17,57) -179.6563 -DE/DX = 0.0 ! ! D67 D(16,15,17,18) 179.9562 -DE/DX = 0.0 ! ! D68 D(16,15,17,57) 0.0935 -DE/DX = 0.0 ! ! D69 D(15,17,18,3) -178.5058 -DE/DX = 0.0 ! ! D70 D(15,17,18,10) -0.0662 -DE/DX = 0.0 ! ! D71 D(57,17,18,3) 1.3441 -DE/DX = 0.0 ! ! D72 D(57,17,18,10) 179.7837 -DE/DX = 0.0 ! ! D73 D(15,17,57,2) 44.1784 -DE/DX = 0.0 ! ! D74 D(15,17,57,50) -88.3282 -DE/DX = 0.0 ! ! D75 D(18,17,57,2) -135.6783 -DE/DX = 0.0 ! ! D76 D(18,17,57,50) 91.8151 -DE/DX = 0.0 ! ! D77 D(55,19,20,21) -132.7735 -DE/DX = 0.0 ! ! D78 D(55,19,20,25) 108.641 -DE/DX = 0.0 ! ! D79 D(55,19,20,29) -13.1604 -DE/DX = 0.0 ! ! D80 D(56,19,20,21) 46.5914 -DE/DX = 0.0 ! ! D81 D(56,19,20,25) -71.9941 -DE/DX = 0.0 ! ! D82 D(56,19,20,29) 166.2045 -DE/DX = 0.0 ! ! D83 D(20,19,55,1) -176.572 -DE/DX = 0.0 ! ! D84 D(20,19,55,3) -41.3392 -DE/DX = 0.0 ! ! D85 D(56,19,55,1) 3.969 -DE/DX = 0.0 ! ! D86 D(56,19,55,3) 139.2018 -DE/DX = 0.0 ! ! D87 D(20,19,56,1) 176.4893 -DE/DX = 0.0 ! ! D88 D(20,19,56,33) -7.9519 -DE/DX = 0.0 ! ! D89 D(55,19,56,1) -4.0599 -DE/DX = 0.0 ! ! D90 D(55,19,56,33) 171.4989 -DE/DX = 0.0 ! ! D91 D(19,20,21,22) 56.6842 -DE/DX = 0.0 ! ! D92 D(19,20,21,23) -66.5244 -DE/DX = 0.0 ! ! D93 D(19,20,21,24) 174.6455 -DE/DX = 0.0 ! ! D94 D(25,20,21,22) 176.665 -DE/DX = 0.0 ! ! D95 D(25,20,21,23) 53.4564 -DE/DX = 0.0 ! ! D96 D(25,20,21,24) -65.3737 -DE/DX = 0.0 ! ! D97 D(29,20,21,22) -65.4443 -DE/DX = 0.0 ! ! D98 D(29,20,21,23) 171.3471 -DE/DX = 0.0 ! ! D99 D(29,20,21,24) 52.517 -DE/DX = 0.0 ! ! D100 D(19,20,25,26) -179.346 -DE/DX = 0.0 ! ! D101 D(19,20,25,27) 62.3207 -DE/DX = 0.0 ! ! D102 D(19,20,25,28) -60.4627 -DE/DX = 0.0 ! ! D103 D(21,20,25,26) 60.2633 -DE/DX = 0.0 ! ! D104 D(21,20,25,27) -58.0699 -DE/DX = 0.0 ! ! D105 D(21,20,25,28) 179.1466 -DE/DX = 0.0 ! ! D106 D(29,20,25,26) -56.2737 -DE/DX = 0.0 ! ! D107 D(29,20,25,27) -174.6069 -DE/DX = 0.0 ! ! D108 D(29,20,25,28) 62.6096 -DE/DX = 0.0 ! ! D109 D(19,20,29,30) 73.192 -DE/DX = 0.0 ! ! D110 D(19,20,29,31) -49.3687 -DE/DX = 0.0 ! ! D111 D(19,20,29,32) -167.7067 -DE/DX = 0.0 ! ! D112 D(21,20,29,30) -165.4056 -DE/DX = 0.0 ! ! D113 D(21,20,29,31) 72.0337 -DE/DX = 0.0 ! ! D114 D(21,20,29,32) -46.3043 -DE/DX = 0.0 ! ! D115 D(25,20,29,30) -48.8017 -DE/DX = 0.0 ! ! D116 D(25,20,29,31) -171.3625 -DE/DX = 0.0 ! ! D117 D(25,20,29,32) 70.2995 -DE/DX = 0.0 ! ! D118 D(41,33,34,35) 4.3607 -DE/DX = 0.0 ! ! D119 D(41,33,34,42) -172.5574 -DE/DX = 0.0 ! ! D120 D(56,33,34,35) 178.5391 -DE/DX = 0.0 ! ! D121 D(56,33,34,42) 1.6209 -DE/DX = 0.0 ! ! D122 D(34,33,41,39) -4.0459 -DE/DX = 0.0 ! ! D123 D(34,33,41,46) 175.6294 -DE/DX = 0.0 ! ! D124 D(56,33,41,39) -178.0763 -DE/DX = 0.0 ! ! D125 D(56,33,41,46) 1.599 -DE/DX = 0.0 ! ! D126 D(34,33,56,1) -87.2034 -DE/DX = 0.0 ! ! D127 D(34,33,56,19) 99.2566 -DE/DX = 0.0 ! ! D128 D(41,33,56,1) 87.0302 -DE/DX = 0.0 ! ! D129 D(41,33,56,19) -86.5099 -DE/DX = 0.0 ! ! D130 D(33,34,35,36) 179.0432 -DE/DX = 0.0 ! ! D131 D(33,34,35,37) -1.815 -DE/DX = 0.0 ! ! D132 D(42,34,35,36) -3.9907 -DE/DX = 0.0 ! ! D133 D(42,34,35,37) 175.1511 -DE/DX = 0.0 ! ! D134 D(33,34,42,43) -46.1394 -DE/DX = 0.0 ! ! D135 D(33,34,42,44) -167.5335 -DE/DX = 0.0 ! ! D136 D(33,34,42,45) 73.0995 -DE/DX = 0.0 ! ! D137 D(35,34,42,43) 136.9937 -DE/DX = 0.0 ! ! D138 D(35,34,42,44) 15.5997 -DE/DX = 0.0 ! ! D139 D(35,34,42,45) -103.7673 -DE/DX = 0.0 ! ! D140 D(34,35,37,38) 179.9102 -DE/DX = 0.0 ! ! D141 D(34,35,37,39) -0.9449 -DE/DX = 0.0 ! ! D142 D(36,35,37,38) -0.9575 -DE/DX = 0.0 ! ! D143 D(36,35,37,39) 178.1873 -DE/DX = 0.0 ! ! D144 D(35,37,39,40) -178.6388 -DE/DX = 0.0 ! ! D145 D(35,37,39,41) 1.2705 -DE/DX = 0.0 ! ! D146 D(38,37,39,40) 0.5057 -DE/DX = 0.0 ! ! D147 D(38,37,39,41) -179.585 -DE/DX = 0.0 ! ! D148 D(37,39,41,33) 1.1866 -DE/DX = 0.0 ! ! D149 D(37,39,41,46) -178.4993 -DE/DX = 0.0 ! ! D150 D(40,39,41,33) -178.9028 -DE/DX = 0.0 ! ! D151 D(40,39,41,46) 1.4112 -DE/DX = 0.0 ! ! D152 D(33,41,46,47) 132.0024 -DE/DX = 0.0 ! ! D153 D(33,41,46,48) 11.1238 -DE/DX = 0.0 ! ! D154 D(33,41,46,49) -108.6404 -DE/DX = 0.0 ! ! D155 D(39,41,46,47) -48.3258 -DE/DX = 0.0 ! ! D156 D(39,41,46,48) -169.2044 -DE/DX = 0.0 ! ! D157 D(39,41,46,49) 71.0313 -DE/DX = 0.0 ! ! D158 D(58,50,57,2) 7.8018 -DE/DX = 0.0 ! ! D159 D(58,50,57,17) 158.733 -DE/DX = 0.0 ! ! D160 D(59,50,57,2) -169.9748 -DE/DX = 0.0 ! ! D161 D(59,50,57,17) -19.0437 -DE/DX = 0.0 ! ! D162 D(57,50,58,2) -7.8269 -DE/DX = 0.0 ! ! D163 D(57,50,58,63) -173.6607 -DE/DX = 0.0 ! ! D164 D(59,50,58,2) 169.8342 -DE/DX = 0.0 ! ! D165 D(59,50,58,63) 4.0004 -DE/DX = 0.0 ! ! D166 D(57,50,59,60) 70.5817 -DE/DX = 0.0 ! ! D167 D(57,50,59,61) -45.9792 -DE/DX = 0.0 ! ! D168 D(57,50,59,62) -168.0434 -DE/DX = 0.0 ! ! D169 D(58,50,59,60) -106.8132 -DE/DX = 0.0 ! ! D170 D(58,50,59,61) 136.6259 -DE/DX = 0.0 ! ! D171 D(58,50,59,62) 14.5617 -DE/DX = 0.0 ! ! D172 D(2,58,63,64) 74.3903 -DE/DX = 0.0 ! ! D173 D(2,58,63,72) -101.2965 -DE/DX = 0.0 ! ! D174 D(50,58,63,64) -128.5783 -DE/DX = 0.0 ! ! D175 D(50,58,63,72) 55.7348 -DE/DX = 0.0 ! ! D176 D(58,63,64,65) -3.4188 -DE/DX = 0.0 ! ! D177 D(58,63,64,66) 178.7198 -DE/DX = 0.0 ! ! D178 D(72,63,64,65) 172.2729 -DE/DX = 0.0 ! ! D179 D(72,63,64,66) -5.5886 -DE/DX = 0.0 ! ! D180 D(58,63,72,70) -178.8623 -DE/DX = 0.0 ! ! D181 D(58,63,72,73) 4.1559 -DE/DX = 0.0 ! ! D182 D(64,63,72,70) 5.5796 -DE/DX = 0.0 ! ! D183 D(64,63,72,73) -171.4022 -DE/DX = 0.0 ! ! D184 D(63,64,65,77) 161.2908 -DE/DX = 0.0 ! ! D185 D(63,64,65,78) 40.4813 -DE/DX = 0.0 ! ! D186 D(63,64,65,79) -79.2895 -DE/DX = 0.0 ! ! D187 D(66,64,65,77) -20.8811 -DE/DX = 0.0 ! ! D188 D(66,64,65,78) -141.6906 -DE/DX = 0.0 ! ! D189 D(66,64,65,79) 98.5386 -DE/DX = 0.0 ! ! D190 D(63,64,66,67) -178.5053 -DE/DX = 0.0 ! ! D191 D(63,64,66,68) 1.7414 -DE/DX = 0.0 ! ! D192 D(65,64,66,67) 3.6121 -DE/DX = 0.0 ! ! D193 D(65,64,66,68) -176.1412 -DE/DX = 0.0 ! ! D194 D(64,66,68,69) -179.7026 -DE/DX = 0.0 ! ! D195 D(64,66,68,70) 1.9988 -DE/DX = 0.0 ! ! D196 D(67,66,68,69) 0.5472 -DE/DX = 0.0 ! ! D197 D(67,66,68,70) -177.7515 -DE/DX = 0.0 ! ! D198 D(66,68,70,71) 176.7379 -DE/DX = 0.0 ! ! D199 D(66,68,70,72) -1.9898 -DE/DX = 0.0 ! ! D200 D(69,68,70,71) -1.5608 -DE/DX = 0.0 ! ! D201 D(69,68,70,72) 179.7114 -DE/DX = 0.0 ! ! D202 D(68,70,72,63) -1.7536 -DE/DX = 0.0 ! ! D203 D(68,70,72,73) 175.3666 -DE/DX = 0.0 ! ! D204 D(71,70,72,63) 179.5021 -DE/DX = 0.0 ! ! D205 D(71,70,72,73) -3.3777 -DE/DX = 0.0 ! ! D206 D(63,72,73,74) -99.4698 -DE/DX = 0.0 ! ! D207 D(63,72,73,75) 141.7871 -DE/DX = 0.0 ! ! D208 D(63,72,73,76) 22.6384 -DE/DX = 0.0 ! ! D209 D(70,72,73,74) 83.5598 -DE/DX = 0.0 ! ! D210 D(70,72,73,75) -35.1832 -DE/DX = 0.0 ! ! D211 D(70,72,73,76) -154.3319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 71 2.919 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 12:16:36 2023, MaxMem= 1073741824 cpu: 1.3 elap: 0.2 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.58D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277190 -0.189419 -0.928942 2 13 0 2.797679 0.101150 0.783143 3 6 0 -1.207442 2.552710 -0.164127 4 6 0 -2.384511 3.284774 -0.197656 5 1 0 -3.317282 2.762439 -0.025103 6 6 0 -2.413187 4.664353 -0.465038 7 1 0 -3.361661 5.191044 -0.475272 8 6 0 -1.236515 5.317810 -0.722346 9 1 0 -1.223707 6.382769 -0.932902 10 6 0 -0.003552 4.616278 -0.727492 11 6 0 1.183868 5.343428 -0.995899 12 1 0 1.100308 6.407170 -1.196847 13 6 0 2.404924 4.720554 -0.997191 14 1 0 3.316264 5.273563 -1.199465 15 6 0 2.470311 3.340485 -0.735422 16 1 0 3.431864 2.840425 -0.736332 17 6 0 1.340692 2.584009 -0.467620 18 6 0 0.043248 3.196876 -0.453141 19 6 0 -2.019023 0.733846 1.231164 20 6 0 -1.913684 1.376825 2.626508 21 6 0 -1.708065 0.291654 3.709995 22 1 0 -0.829351 -0.319290 3.506521 23 1 0 -2.575975 -0.354930 3.820325 24 1 0 -1.543311 0.799870 4.664150 25 6 0 -3.222888 2.126949 2.959798 26 1 0 -3.115599 2.582488 3.949076 27 1 0 -4.074326 1.445345 2.998119 28 1 0 -3.431306 2.924256 2.244027 29 6 0 -0.722945 2.352179 2.716303 30 1 0 -0.898838 3.280618 2.175218 31 1 0 0.194642 1.895671 2.341234 32 1 0 -0.563798 2.604658 3.767978 33 6 0 -3.518789 -1.236345 1.706466 34 6 0 -4.910207 -1.029943 1.805224 35 6 0 -5.662246 -1.930142 2.564851 36 1 0 -6.732429 -1.771395 2.660365 37 6 0 -5.061710 -3.027105 3.179163 38 1 0 -5.659657 -3.716517 3.767234 39 6 0 -3.697185 -3.245431 3.021557 40 1 0 -3.227993 -4.111457 3.480135 41 6 0 -2.903859 -2.366290 2.275399 42 6 0 -5.597107 0.087320 1.060062 43 1 0 -5.072534 1.040667 1.147068 44 1 0 -6.617272 0.224611 1.426681 45 1 0 -5.655274 -0.137921 -0.010346 46 6 0 -1.436017 -2.662141 2.103786 47 1 0 -0.969049 -2.905458 3.062599 48 1 0 -0.887601 -1.827226 1.671985 49 1 0 -1.296034 -3.519864 1.438428 50 6 0 1.612355 0.294961 -1.213612 51 53 0 -3.861788 0.869905 -2.573806 52 53 0 -1.287757 -2.307345 -1.835056 53 53 0 2.100008 -0.719306 3.045584 54 53 0 5.218327 0.786326 0.661130 55 7 0 -1.346973 1.158118 0.119151 56 7 0 -2.765513 -0.331007 0.903469 57 7 0 1.577422 1.200825 -0.215603 58 7 0 2.281164 -0.797914 -0.828182 59 6 0 1.017272 0.553244 -2.558357 60 1 0 1.626978 1.296560 -3.080094 61 1 0 0.021732 0.986948 -2.444814 62 1 0 0.960872 -0.359372 -3.147790 63 6 0 2.635667 -1.909937 -1.636172 64 6 0 2.299027 -3.198934 -1.171021 65 6 0 1.654991 -3.397406 0.174529 66 6 0 2.616384 -4.300347 -1.966242 67 1 0 2.337006 -5.292204 -1.623201 68 6 0 3.284680 -4.143138 -3.179099 69 1 0 3.520299 -5.009808 -3.788947 70 6 0 3.678934 -2.874470 -3.586091 71 1 0 4.246612 -2.750418 -4.504122 72 6 0 3.382294 -1.739131 -2.820598 73 6 0 3.930640 -0.403760 -3.264783 74 1 0 3.303915 0.070038 -4.028442 75 1 0 4.921140 -0.541155 -3.706348 76 1 0 4.039795 0.294245 -2.432283 77 1 0 1.173532 -4.376538 0.233351 78 1 0 0.903953 -2.636746 0.381666 79 1 0 2.401016 -3.345870 0.976181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544765 0.0337759 0.0329770 Leave Link 202 at Sun Oct 29 12:16:36 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.08548 -56.08257 -14.36210 -14.35857 -14.35557 Alpha occ. eigenvalues -- -14.35442 -10.30911 -10.30815 -10.24637 -10.24552 Alpha occ. eigenvalues -- -10.23127 -10.22925 -10.22734 -10.22047 -10.21420 Alpha occ. eigenvalues -- -10.21134 -10.20339 -10.20327 -10.20250 -10.20224 Alpha occ. eigenvalues -- -10.20221 -10.20190 -10.20163 -10.20019 -10.20007 Alpha occ. eigenvalues -- -10.19538 -10.19143 -10.19088 -10.18915 -10.18824 Alpha occ. eigenvalues -- -10.18543 -10.18517 -10.18500 -10.18366 -10.18226 Alpha occ. eigenvalues -- -10.17966 -10.17872 -10.17867 -10.17367 -4.17659 Alpha occ. eigenvalues -- -4.17423 -2.72970 -2.72925 -2.72911 -2.72770 Alpha occ. eigenvalues -- -2.72667 -2.72652 -1.00682 -1.00257 -0.92539 Alpha occ. eigenvalues -- -0.91292 -0.88125 -0.85797 -0.85123 -0.83328 Alpha occ. eigenvalues -- -0.82918 -0.79172 -0.78992 -0.78673 -0.77075 Alpha occ. eigenvalues -- -0.76200 -0.75998 -0.75230 -0.73097 -0.70759 Alpha occ. eigenvalues -- -0.70359 -0.69857 -0.69542 -0.68535 -0.68057 Alpha occ. eigenvalues -- -0.67142 -0.67076 -0.65827 -0.65769 -0.65578 Alpha occ. eigenvalues -- -0.64875 -0.63612 -0.62699 -0.61550 -0.59527 Alpha occ. eigenvalues -- -0.58608 -0.58130 -0.56628 -0.54814 -0.53860 Alpha occ. eigenvalues -- -0.53544 -0.52734 -0.51757 -0.51512 -0.50594 Alpha occ. eigenvalues -- -0.49348 -0.48939 -0.48435 -0.48057 -0.47678 Alpha occ. eigenvalues -- -0.47163 -0.45903 -0.45687 -0.45305 -0.44655 Alpha occ. eigenvalues -- -0.44567 -0.44226 -0.43722 -0.43093 -0.42878 Alpha occ. eigenvalues -- -0.42608 -0.42428 -0.42034 -0.41723 -0.41429 Alpha occ. eigenvalues -- -0.41250 -0.41086 -0.40956 -0.40648 -0.40533 Alpha occ. eigenvalues -- -0.40368 -0.39991 -0.39723 -0.39191 -0.38634 Alpha occ. eigenvalues -- -0.38378 -0.38030 -0.37988 -0.37814 -0.37524 Alpha occ. eigenvalues -- -0.37218 -0.36647 -0.36089 -0.35675 -0.35601 Alpha occ. eigenvalues -- -0.35144 -0.35107 -0.34722 -0.34604 -0.34284 Alpha occ. eigenvalues -- -0.33842 -0.33501 -0.33155 -0.32546 -0.30614 Alpha occ. eigenvalues -- -0.30418 -0.29264 -0.27822 -0.27255 -0.27126 Alpha occ. eigenvalues -- -0.27091 -0.26971 -0.26484 -0.26187 -0.25849 Alpha occ. eigenvalues -- -0.25447 -0.25205 -0.24838 -0.24497 -0.24282 Alpha occ. eigenvalues -- -0.23905 -0.23107 -0.22275 Alpha virt. eigenvalues -- -0.06285 -0.04369 -0.03901 -0.02744 -0.01923 Alpha virt. eigenvalues -- -0.01186 -0.00920 -0.00643 -0.00355 0.00586 Alpha virt. eigenvalues -- 0.01590 0.01942 0.02196 0.06038 0.06309 Alpha virt. eigenvalues -- 0.06949 0.07904 0.08348 0.08839 0.09397 Alpha virt. eigenvalues -- 0.09571 0.10075 0.10150 0.10436 0.11056 Alpha virt. eigenvalues -- 0.11787 0.11912 0.12113 0.12313 0.12735 Alpha virt. eigenvalues -- 0.12858 0.13608 0.14001 0.14334 0.14734 Alpha virt. eigenvalues -- 0.14979 0.15353 0.15490 0.15893 0.15923 Alpha virt. eigenvalues -- 0.16097 0.16554 0.16715 0.16808 0.16991 Alpha virt. eigenvalues -- 0.17683 0.17928 0.18050 0.18099 0.18196 Alpha virt. eigenvalues -- 0.18668 0.18836 0.19130 0.19588 0.19883 Alpha virt. eigenvalues -- 0.19942 0.20351 0.21292 0.21563 0.22038 Alpha virt. eigenvalues -- 0.22493 0.22890 0.23283 0.23661 0.24077 Alpha virt. eigenvalues -- 0.24177 0.24265 0.24521 0.24851 0.25335 Alpha virt. eigenvalues -- 0.25676 0.25773 0.26125 0.27038 0.27860 Alpha virt. eigenvalues -- 0.27946 0.28594 0.29579 0.29918 0.30264 Alpha virt. eigenvalues -- 0.31254 0.31608 0.32028 0.32331 0.32878 Alpha virt. eigenvalues -- 0.33245 0.33545 0.34004 0.34566 0.34657 Alpha virt. eigenvalues -- 0.34999 0.35274 0.35868 0.36520 0.37026 Alpha virt. eigenvalues -- 0.37413 0.37523 0.38107 0.39483 0.39794 Alpha virt. eigenvalues -- 0.41258 0.41716 0.42383 0.43394 0.44323 Alpha virt. eigenvalues -- 0.45002 0.45328 0.45626 0.45923 0.46029 Alpha virt. eigenvalues -- 0.46681 0.47040 0.47142 0.48162 0.48524 Alpha virt. eigenvalues -- 0.48920 0.49566 0.49861 0.49918 0.51126 Alpha virt. eigenvalues -- 0.51243 0.51556 0.51860 0.52387 0.52749 Alpha virt. eigenvalues -- 0.53121 0.53754 0.54256 0.54609 0.54994 Alpha virt. eigenvalues -- 0.55261 0.55288 0.55677 0.56006 0.56469 Alpha virt. eigenvalues -- 0.56769 0.57145 0.57708 0.57855 0.58309 Alpha virt. eigenvalues -- 0.58573 0.58640 0.58949 0.59403 0.59596 Alpha virt. eigenvalues -- 0.59652 0.60081 0.60420 0.60534 0.60860 Alpha virt. eigenvalues -- 0.61180 0.61409 0.61463 0.61969 0.62154 Alpha virt. eigenvalues -- 0.62173 0.62856 0.63502 0.63638 0.63782 Alpha virt. eigenvalues -- 0.64117 0.64604 0.64824 0.65201 0.66045 Alpha virt. eigenvalues -- 0.66473 0.66801 0.67001 0.67329 0.67833 Alpha virt. eigenvalues -- 0.68048 0.68605 0.69256 0.69733 0.70183 Alpha virt. eigenvalues -- 0.70658 0.71385 0.71773 0.72529 0.73189 Alpha virt. eigenvalues -- 0.73333 0.73799 0.74217 0.74790 0.74918 Alpha virt. eigenvalues -- 0.75574 0.76038 0.76769 0.77314 0.78044 Alpha virt. eigenvalues -- 0.78995 0.79216 0.79560 0.79867 0.80071 Alpha virt. eigenvalues -- 0.80516 0.81011 0.81047 0.81632 0.81865 Alpha virt. eigenvalues -- 0.82170 0.82527 0.82562 0.83293 0.83878 Alpha virt. eigenvalues -- 0.83949 0.84139 0.85054 0.85191 0.85542 Alpha virt. eigenvalues -- 0.85821 0.86191 0.86480 0.87110 0.87522 Alpha virt. eigenvalues -- 0.88067 0.88260 0.88279 0.88737 0.89086 Alpha virt. eigenvalues -- 0.89390 0.89711 0.89915 0.90797 0.91205 Alpha virt. eigenvalues -- 0.91311 0.92655 0.92747 0.93080 0.93389 Alpha virt. eigenvalues -- 0.94120 0.94990 0.95809 0.96167 0.96332 Alpha virt. eigenvalues -- 0.96837 0.97057 0.97497 0.98158 0.98370 Alpha virt. eigenvalues -- 0.98463 0.99307 0.99719 1.00989 1.01689 Alpha virt. eigenvalues -- 1.02148 1.02868 1.03413 1.03951 1.04409 Alpha virt. eigenvalues -- 1.05082 1.05507 1.06473 1.06846 1.07390 Alpha virt. eigenvalues -- 1.07786 1.08396 1.08684 1.10171 1.10488 Alpha virt. eigenvalues -- 1.10558 1.11594 1.12761 1.12882 1.13650 Alpha virt. eigenvalues -- 1.15770 1.16030 1.16497 1.16983 1.17195 Alpha virt. eigenvalues -- 1.17621 1.18477 1.19866 1.20421 1.20543 Alpha virt. eigenvalues -- 1.21426 1.22370 1.22604 1.22939 1.23975 Alpha virt. eigenvalues -- 1.24534 1.24727 1.26189 1.27323 1.28131 Alpha virt. eigenvalues -- 1.29688 1.30508 1.30839 1.31642 1.32150 Alpha virt. eigenvalues -- 1.32505 1.33014 1.33814 1.34131 1.35030 Alpha virt. eigenvalues -- 1.36056 1.37096 1.37463 1.37632 1.37908 Alpha virt. eigenvalues -- 1.38741 1.38815 1.38903 1.39669 1.39964 Alpha virt. eigenvalues -- 1.40700 1.41707 1.41929 1.42701 1.43086 Alpha virt. eigenvalues -- 1.44453 1.44701 1.45374 1.46014 1.46994 Alpha virt. eigenvalues -- 1.48887 1.49850 1.51920 1.53200 1.54199 Alpha virt. eigenvalues -- 1.55481 1.56118 1.57050 1.57953 1.58208 Alpha virt. eigenvalues -- 1.59787 1.61665 1.62091 1.63352 1.65583 Alpha virt. eigenvalues -- 1.65936 1.67642 1.68221 1.70262 1.71180 Alpha virt. eigenvalues -- 1.71640 1.72178 1.72942 1.73092 1.73528 Alpha virt. eigenvalues -- 1.74398 1.75846 1.76126 1.76569 1.76841 Alpha virt. eigenvalues -- 1.77199 1.77316 1.77808 1.78039 1.78704 Alpha virt. eigenvalues -- 1.79792 1.80251 1.81228 1.81396 1.82595 Alpha virt. eigenvalues -- 1.82622 1.83330 1.83795 1.84284 1.84706 Alpha virt. eigenvalues -- 1.85424 1.85729 1.85991 1.86973 1.87236 Alpha virt. eigenvalues -- 1.88135 1.88387 1.88740 1.89041 1.89781 Alpha virt. eigenvalues -- 1.90593 1.91058 1.91251 1.91573 1.92394 Alpha virt. eigenvalues -- 1.93266 1.93819 1.95399 1.95509 1.96605 Alpha virt. eigenvalues -- 1.97610 1.97828 1.98211 1.98501 1.98666 Alpha virt. eigenvalues -- 1.99301 1.99706 2.00034 2.00398 2.01098 Alpha virt. eigenvalues -- 2.01290 2.01640 2.02133 2.02613 2.02857 Alpha virt. eigenvalues -- 2.03290 2.03849 2.04062 2.04670 2.04992 Alpha virt. eigenvalues -- 2.05226 2.05422 2.06012 2.06627 2.07892 Alpha virt. eigenvalues -- 2.08118 2.08409 2.08866 2.09261 2.09405 Alpha virt. eigenvalues -- 2.10289 2.10913 2.11313 2.11771 2.12286 Alpha virt. eigenvalues -- 2.12479 2.13009 2.13885 2.14078 2.14170 Alpha virt. eigenvalues -- 2.15064 2.15418 2.15911 2.16290 2.16876 Alpha virt. eigenvalues -- 2.17093 2.18135 2.18314 2.18744 2.19297 Alpha virt. eigenvalues -- 2.19839 2.20241 2.20639 2.21489 2.23307 Alpha virt. eigenvalues -- 2.24156 2.25052 2.25863 2.26713 2.27428 Alpha virt. eigenvalues -- 2.27502 2.28285 2.28926 2.29142 2.29480 Alpha virt. eigenvalues -- 2.30151 2.30322 2.31406 2.32212 2.32843 Alpha virt. eigenvalues -- 2.33360 2.34577 2.34862 2.35136 2.36621 Alpha virt. eigenvalues -- 2.37095 2.37299 2.37784 2.38172 2.38469 Alpha virt. eigenvalues -- 2.38839 2.39193 2.39567 2.40869 2.40987 Alpha virt. eigenvalues -- 2.41682 2.42436 2.42836 2.43033 2.43532 Alpha virt. eigenvalues -- 2.43853 2.44142 2.45111 2.46031 2.46279 Alpha virt. eigenvalues -- 2.46417 2.48455 2.49447 2.50119 2.51232 Alpha virt. eigenvalues -- 2.52150 2.53031 2.53350 2.53907 2.54642 Alpha virt. eigenvalues -- 2.55085 2.55756 2.56160 2.56483 2.56931 Alpha virt. eigenvalues -- 2.57402 2.57991 2.58190 2.58860 2.59243 Alpha virt. eigenvalues -- 2.59905 2.60332 2.61504 2.62031 2.62197 Alpha virt. eigenvalues -- 2.62770 2.64007 2.64603 2.64823 2.65492 Alpha virt. eigenvalues -- 2.65781 2.66808 2.67848 2.68297 2.69045 Alpha virt. eigenvalues -- 2.69563 2.70287 2.70744 2.71185 2.71484 Alpha virt. eigenvalues -- 2.71659 2.71986 2.72886 2.72933 2.73213 Alpha virt. eigenvalues -- 2.73299 2.74623 2.76003 2.77534 2.79855 Alpha virt. eigenvalues -- 2.80029 2.80772 2.80828 2.81294 2.81860 Alpha virt. eigenvalues -- 2.82275 2.84011 2.84731 2.84984 2.85691 Alpha virt. eigenvalues -- 2.86703 2.86929 2.87310 2.88325 2.89056 Alpha virt. eigenvalues -- 2.89506 2.89948 2.90686 2.91753 2.93022 Alpha virt. eigenvalues -- 2.94599 2.95618 2.96952 2.98740 2.99740 Alpha virt. eigenvalues -- 3.01239 3.04640 3.05796 3.07093 3.07622 Alpha virt. eigenvalues -- 3.08300 3.11584 3.14220 3.16576 3.17907 Alpha virt. eigenvalues -- 3.18502 3.18687 3.20789 3.21200 3.21911 Alpha virt. eigenvalues -- 3.22171 3.22662 3.22993 3.23457 3.23548 Alpha virt. eigenvalues -- 3.24758 3.26326 3.26817 3.27169 3.28993 Alpha virt. eigenvalues -- 3.29818 3.31226 3.32592 3.35021 3.36363 Alpha virt. eigenvalues -- 3.39676 3.39930 3.40421 3.41434 3.42876 Alpha virt. eigenvalues -- 3.44001 3.44159 3.44773 3.44881 3.45652 Alpha virt. eigenvalues -- 3.46177 3.46503 3.46926 3.47383 3.48469 Alpha virt. eigenvalues -- 3.49458 3.51012 3.53062 3.53510 3.55073 Alpha virt. eigenvalues -- 3.78399 3.81760 3.82228 3.83978 11.67393 Alpha virt. eigenvalues -- 11.98850 12.16194 12.25791 Condensed to atoms (all electrons): Mulliken charges: 1 1 Al 0.542001 2 Al 0.568904 3 C 0.147096 4 C -0.093337 5 H 0.109145 6 C -0.099456 7 H 0.100465 8 C -0.125591 9 H 0.093363 10 C 0.061944 11 C -0.123492 12 H 0.092990 13 C -0.102714 14 H 0.101602 15 C -0.084023 16 H 0.102193 17 C 0.128321 18 C 0.137163 19 C 0.497884 20 C -0.013696 21 C -0.308660 22 H 0.125483 23 H 0.122178 24 H 0.104527 25 C -0.305028 26 H 0.112058 27 H 0.120381 28 H 0.105586 29 C -0.311973 30 H 0.116591 31 H 0.131039 32 H 0.104263 33 C 0.105150 34 C 0.132861 35 C -0.147660 36 H 0.083617 37 C -0.065016 38 H 0.088916 39 C -0.140752 40 H 0.085593 41 C 0.142911 42 C -0.370209 43 H 0.111083 44 H 0.107129 45 H 0.148030 46 C -0.369979 47 H 0.122998 48 H 0.119222 49 H 0.138767 50 C 0.490827 51 I -0.258700 52 I -0.243848 53 I -0.259521 54 I -0.254642 55 N -0.592261 56 N -0.587081 57 N -0.557425 58 N -0.571947 59 C -0.372747 60 H 0.153216 61 H 0.150908 62 H 0.167031 63 C 0.129394 64 C 0.132005 65 C -0.369103 66 C -0.141459 67 H 0.082930 68 C -0.064422 69 H 0.087156 70 C -0.142075 71 H 0.081398 72 C 0.139613 73 C -0.385836 74 H 0.115688 75 H 0.123963 76 H 0.125892 77 H 0.107369 78 H 0.129027 79 H 0.134780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.542001 2 Al 0.568904 3 C 0.147096 4 C 0.015808 6 C 0.001009 8 C -0.032228 10 C 0.061944 11 C -0.030501 13 C -0.001112 15 C 0.018170 17 C 0.128321 18 C 0.137163 19 C 0.497884 20 C -0.013696 21 C 0.043527 25 C 0.032996 29 C 0.039920 33 C 0.105150 34 C 0.132861 35 C -0.064044 37 C 0.023899 39 C -0.055159 41 C 0.142911 42 C -0.003968 46 C 0.011008 50 C 0.490827 51 I -0.258700 52 I -0.243848 53 I -0.259521 54 I -0.254642 55 N -0.592261 56 N -0.587081 57 N -0.557425 58 N -0.571947 59 C 0.098409 63 C 0.129394 64 C 0.132005 65 C 0.002073 66 C -0.058529 68 C 0.022734 70 C -0.060677 72 C 0.139613 73 C -0.020292 Electronic spatial extent (au): = 22644.7723 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5762 Y= 2.9527 Z= 0.5518 Tot= 3.9572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -336.3136 YY= -297.9693 ZZ= -326.4469 XY= -3.9254 XZ= -36.5779 YZ= -5.5002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0703 YY= 22.2740 ZZ= -6.2036 XY= -3.9254 XZ= -36.5779 YZ= -5.5002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3256 YYY= -28.2154 ZZZ= -50.2881 XYY= 56.5183 XXY= -27.9433 XXZ= -6.4049 XZZ= 72.2757 YZZ= -48.6718 YYZ= -20.4317 XYZ= 17.2572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18182.2070 YYYY= -10693.6308 ZZZZ= -8462.0102 XXXY= 219.6799 XXXZ= 894.3920 YYYX= 60.4703 YYYZ= -164.7342 ZZZX= 1169.4390 ZZZY= 85.4782 XXYY= -4794.5166 XXZZ= -4394.7922 YYZZ= -3294.4145 XXYZ= -55.4133 YYXZ= 294.2987 ZZXY= 50.4077 N-N= 5.608380839563D+03 E-N=-1.593239172791D+04 KE= 1.984618848432D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Oct 29 12:16:37 2023, MaxMem= 1073741824 cpu: 3.3 elap: 0.5 (Enter /opt/g16/l9999.exe) 1\1\GINC-I007\FOpt\RB3LYP\Gen\C33H36Al2I4N4\NVILLEGAS\29-Oct-2023\0\\# p b3lyp/gen pseudo=read opt EmpiricalDispersion=GD3BJ freq int=ultrafi ne\\producto sn\\0,1\Al,1.5514785694,-0.1627500114,1.4550102921\Al,-2. 8124749802,-0.0382520959,-1.6611370845\C,0.9476623578,2.4307977844,-0. 0138291764\C,2.121490279,3.124828591,0.2371332668\H,3.0229534236,2.554 9399102,0.4249114423\C,2.1798725046,4.5286102908,0.2764234468\H,3.1255 753055,5.0227133749,0.4729400693\C,1.0312920272,5.2491007515,0.0778620 699\H,1.0417386764,6.3344296594,0.1021151519\C,-0.2044675323,4.5934380 554,-0.1574633156\C,-1.3608085349,5.3886917054,-0.3604463011\H,-1.2554 900464,6.4684938281,-0.3174982004\C,-2.5781053868,4.8094320561,-0.6086 331014\H,-3.4649462058,5.4141375865,-0.7671287721\C,-2.6732423962,3.40 71602562,-0.6530487008\H,-3.6325334826,2.9415797056,-0.847055751\C,-1. 5746630901,2.5847382288,-0.4613245657\C,-0.2813081764,3.1497402925,-0. 2021294642\C,1.9732813665,0.3736690777,-0.8076127302\C,2.3081308992,0. 7643349949,-2.2590807421\C,2.3289126617,-0.4881492636,-3.1671950777\H, 1.3843708426,-1.0295580307,-3.1283464477\H,3.1415447942,-1.1676074395, -2.919250669\H,2.4742972255,-0.1510164726,-4.1972657882\C,3.711573371, 1.4081169179,-2.3197177669\H,3.9177223214,1.6856689889,-3.3580658456\H ,4.4858015763,0.7072894939,-2.0028416628\H,3.7734856652,2.3126840868,- 1.7119434325\C,1.2668010368,1.7410477466,-2.8412347455\H,1.3559688182, 2.7448833163,-2.4288360606\H,0.2492192311,1.3828074564,-2.6762093488\H ,1.4251176127,1.8092380474,-3.9207624105\C,3.3914962762,-1.6897313348, -0.5111177876\C,4.7672745193,-1.5420983724,-0.2393862576\C,5.629601647 2,-2.5819508391,-0.5972293891\H,6.6931759462,-2.4718376853,-0.40670477 92\C,5.141182964,-3.7528428177,-1.1732584289\H,5.8244163224,-4.5509195 526,-1.446979936\C,3.7739422899,-3.9026161258,-1.3797901666\H,3.385737 2776,-4.8225062524,-1.8081986171\C,2.8742011963,-2.8847188593,-1.04310 30484\C,5.3036861668,-0.3306240457,0.4817024775\H,4.897955161,0.606658 3471,0.0963430796\H,6.3928702616,-0.287849989,0.4052638098\H,5.0455324 107,-0.3659526734,1.5456567087\C,1.3982190985,-3.1054924599,-1.2535221 881\H,1.1982187521,-3.5004663111,-2.2538121856\H,0.816822963,-2.193020 5759,-1.1366059182\H,1.0144050233,-3.8289172482,-0.5273483217\C,-2.215 9253219,0.4705323209,0.5331403248\I,2.6938883012,1.1250489276,3.292172 3283\I,0.1913848938,-2.0607683012,2.3678644916\I,-1.5795702872,-1.2619 767041,-3.4669545077\I,-5.1126060351,0.7238036362,-2.3485650742\N,1.05 36500129,1.0048406525,-0.0175925225\N,2.5163534186,-0.6371734871,-0.11 34847536\N,-1.8368517213,1.1858109389,-0.5450576108\N,-2.8328699859,-0 .6542827279,0.1531285461\C,-1.9990584796,0.9444762063,1.9322532954\H,- 2.671061882,1.784275521,2.1312945869\H,-0.9810447858,1.3240515142,2.04 02437185\H,-2.1779121027,0.148318518,2.6517148604\C,-3.4810488003,-1.5 970387261,0.9934809085\C,-3.1278168397,-2.9564158555,0.857364294\C,-2. 1530897373,-3.4056124119,-0.1975334556\C,-3.7360697736,-3.8919906017,1 .6945797159\H,-3.4489083268,-4.9359480715,1.6097204166\C,-4.7003910424 ,-3.5060311306,2.6238123345\H,-5.1610985564,-4.2453831261,3.2716197862 \C,-5.0942318173,-2.1752903939,2.6917680797\H,-5.8829819436,-1.8764791 816,3.3766127273\C,-4.5114791468,-1.2005426246,1.8712585004\C,-5.05813 96655,0.2065935591,1.9195445871\H,-4.6334808931,0.789738889,2.74419537 07\H,-6.1396936543,0.1760612381,2.0752853204\H,-4.8787758565,0.7503279 126,0.9898334654\H,-1.7501931409,-4.392689392,0.0418743718\H,-1.318420 9423,-2.7140122401,-0.3004148012\H,-2.6414838983,-3.4751829525,-1.1765 559342\\Version=ES64L-G16RevB.01\State=1-A\HF=-2029.2863456\RMSD=9.892 e-09\RMSF=5.660e-06\Dipole=1.1193957,1.0773037,-0.1015536\Quadrupole=3 .4744383,17.4034316,-20.8778699,-1.316742,-24.6261933,0.5712484\PG=C01 [X(C33H36Al2I4N4)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Leave Link 9999 at Sun Oct 29 12:16:37 2023, MaxMem= 1073741824 cpu: 0.4 elap: 0.1 Job cpu time: 2 days 13 hours 5 minutes 34.9 seconds. Elapsed time: 0 days 7 hours 39 minutes 31.3 seconds. File lengths (MBytes): RWF= 366 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 29 12:16:37 2023. (Enter /opt/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=2,40=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=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sun Oct 29 12:16:37 2023, MaxMem= 1073741824 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l101.exe) Structure from the checkpoint file: "wfn.chk" ----------- producto sn ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Al,0,1.5514785694,-0.1627500114,1.4550102921 Al,0,-2.8124749802,-0.0382520959,-1.6611370845 C,0,0.9476623578,2.4307977844,-0.0138291764 C,0,2.121490279,3.124828591,0.2371332668 H,0,3.0229534236,2.5549399102,0.4249114423 C,0,2.1798725046,4.5286102908,0.2764234468 H,0,3.1255753055,5.0227133749,0.4729400693 C,0,1.0312920272,5.2491007515,0.0778620699 H,0,1.0417386764,6.3344296594,0.1021151519 C,0,-0.2044675323,4.5934380554,-0.1574633156 C,0,-1.3608085349,5.3886917054,-0.3604463011 H,0,-1.2554900464,6.4684938281,-0.3174982004 C,0,-2.5781053868,4.8094320561,-0.6086331014 H,0,-3.4649462058,5.4141375865,-0.7671287721 C,0,-2.6732423962,3.4071602562,-0.6530487008 H,0,-3.6325334826,2.9415797056,-0.847055751 C,0,-1.5746630901,2.5847382288,-0.4613245657 C,0,-0.2813081764,3.1497402925,-0.2021294642 C,0,1.9732813665,0.3736690777,-0.8076127302 C,0,2.3081308992,0.7643349949,-2.2590807421 C,0,2.3289126617,-0.4881492636,-3.1671950777 H,0,1.3843708426,-1.0295580307,-3.1283464477 H,0,3.1415447942,-1.1676074395,-2.919250669 H,0,2.4742972255,-0.1510164726,-4.1972657882 C,0,3.711573371,1.4081169179,-2.3197177669 H,0,3.9177223214,1.6856689889,-3.3580658456 H,0,4.4858015763,0.7072894939,-2.0028416628 H,0,3.7734856652,2.3126840868,-1.7119434325 C,0,1.2668010368,1.7410477466,-2.8412347455 H,0,1.3559688182,2.7448833163,-2.4288360606 H,0,0.2492192311,1.3828074564,-2.6762093488 H,0,1.4251176127,1.8092380474,-3.9207624105 C,0,3.3914962762,-1.6897313348,-0.5111177876 C,0,4.7672745193,-1.5420983724,-0.2393862576 C,0,5.6296016472,-2.5819508391,-0.5972293891 H,0,6.6931759462,-2.4718376853,-0.4067047792 C,0,5.141182964,-3.7528428177,-1.1732584289 H,0,5.8244163224,-4.5509195526,-1.446979936 C,0,3.7739422899,-3.9026161258,-1.3797901666 H,0,3.3857372776,-4.8225062524,-1.8081986171 C,0,2.8742011963,-2.8847188593,-1.0431030484 C,0,5.3036861668,-0.3306240457,0.4817024775 H,0,4.897955161,0.6066583471,0.0963430796 H,0,6.3928702616,-0.287849989,0.4052638098 H,0,5.0455324107,-0.3659526734,1.5456567087 C,0,1.3982190985,-3.1054924599,-1.2535221881 H,0,1.1982187521,-3.5004663111,-2.2538121856 H,0,0.816822963,-2.1930205759,-1.1366059182 H,0,1.0144050233,-3.8289172482,-0.5273483217 C,0,-2.2159253219,0.4705323209,0.5331403248 I,0,2.6938883012,1.1250489276,3.2921723283 I,0,0.1913848938,-2.0607683012,2.3678644916 I,0,-1.5795702872,-1.2619767041,-3.4669545077 I,0,-5.1126060351,0.7238036362,-2.3485650742 N,0,1.0536500129,1.0048406525,-0.0175925225 N,0,2.5163534186,-0.6371734871,-0.1134847536 N,0,-1.8368517213,1.1858109389,-0.5450576108 N,0,-2.8328699859,-0.6542827279,0.1531285461 C,0,-1.9990584796,0.9444762063,1.9322532954 H,0,-2.671061882,1.784275521,2.1312945869 H,0,-0.9810447858,1.3240515142,2.0402437185 H,0,-2.1779121027,0.148318518,2.6517148604 C,0,-3.4810488003,-1.5970387261,0.9934809085 C,0,-3.1278168397,-2.9564158555,0.857364294 C,0,-2.1530897373,-3.4056124119,-0.1975334556 C,0,-3.7360697736,-3.8919906017,1.6945797159 H,0,-3.4489083268,-4.9359480715,1.6097204166 C,0,-4.7003910424,-3.5060311306,2.6238123345 H,0,-5.1610985564,-4.2453831261,3.2716197862 C,0,-5.0942318173,-2.1752903939,2.6917680797 H,0,-5.8829819436,-1.8764791816,3.3766127273 C,0,-4.5114791468,-1.2005426246,1.8712585004 C,0,-5.0581396655,0.2065935591,1.9195445871 H,0,-4.6334808931,0.789738889,2.7441953707 H,0,-6.1396936543,0.1760612381,2.0752853204 H,0,-4.8787758565,0.7503279126,0.9898334654 H,0,-1.7501931409,-4.392689392,0.0418743718 H,0,-1.3184209423,-2.7140122401,-0.3004148012 H,0,-2.6414838983,-3.4751829525,-1.1765559342 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 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 NAtoms= 79 NQM= 79 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= 27 27 12 12 1 12 1 12 1 12 AtmWgt= 26.9815413 26.9815413 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 5 5 0 0 1 0 1 0 1 0 AtZEff= 11.5300000 11.5300000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 NQMom= 14.6600000 14.6600000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.6415040 3.6415040 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 13.0000000 13.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 1 12 1 12 12 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 1 0 0 0 0 AtZEff= 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 0 1 AtZEff= 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 12 12 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 1 0 1 0 1 AtZEff= 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 127 127 127 127 14 14 14 14 12 1 AtmWgt= 126.9004000 126.9004000 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 NucSpn= 5 5 5 5 2 2 2 2 0 1 AtZEff=5830.00000005830.00000005830.00000005830.0000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 NQMom= -71.0000000 -71.0000000 -71.0000000 -71.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 NMagM= 2.8132800 2.8132800 2.8132800 2.8132800 0.4037610 0.4037610 0.4037610 0.4037610 0.0000000 2.7928460 AtZNuc= 53.0000000 53.0000000 53.0000000 53.0000000 7.0000000 7.0000000 7.0000000 7.0000000 6.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 12 12 12 12 1 12 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 0 1 0 1 0 AtZEff= 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 IAtWgt= 1 12 12 1 1 1 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 1 1 1 AtZEff= 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sun Oct 29 12:16:37 2023, MaxMem= 1073741824 cpu: 1.7 elap: 0.2 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,51) 2.5177 calculate D2E/DX2 analytically ! ! R2 R(1,52) 2.5071 calculate D2E/DX2 analytically ! ! R3 R(1,55) 1.9441 calculate D2E/DX2 analytically ! ! R4 R(1,56) 1.9016 calculate D2E/DX2 analytically ! ! R5 R(2,53) 2.5057 calculate D2E/DX2 analytically ! ! R6 R(2,54) 2.5187 calculate D2E/DX2 analytically ! ! R7 R(2,57) 1.9224 calculate D2E/DX2 analytically ! ! R8 R(2,58) 1.9161 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.4362 calculate D2E/DX2 analytically ! ! R11 R(3,55) 1.4299 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.4055 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.3703 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.4186 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.418 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0858 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.3707 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.085 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.4062 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0838 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.3856 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.435 calculate D2E/DX2 analytically ! ! R27 R(17,57) 1.4257 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.54 calculate D2E/DX2 analytically ! ! R29 R(19,55) 1.3668 calculate D2E/DX2 analytically ! ! R30 R(19,56) 1.3411 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.5472 calculate D2E/DX2 analytically ! ! R32 R(20,25) 1.5452 calculate D2E/DX2 analytically ! ! R33 R(20,29) 1.5418 calculate D2E/DX2 analytically ! ! R34 R(21,22) 1.0894 calculate D2E/DX2 analytically ! ! R35 R(21,23) 1.0879 calculate D2E/DX2 analytically ! ! R36 R(21,24) 1.0935 calculate D2E/DX2 analytically ! ! R37 R(25,26) 1.0944 calculate D2E/DX2 analytically ! ! R38 R(25,27) 1.0913 calculate D2E/DX2 analytically ! ! R39 R(25,28) 1.0915 calculate D2E/DX2 analytically ! ! R40 R(29,30) 1.0889 calculate D2E/DX2 analytically ! ! R41 R(29,31) 1.0913 calculate D2E/DX2 analytically ! ! R42 R(29,32) 1.0932 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.4101 calculate D2E/DX2 analytically ! ! R44 R(33,41) 1.4066 calculate D2E/DX2 analytically ! ! R45 R(33,56) 1.4254 calculate D2E/DX2 analytically ! ! R46 R(34,35) 1.3975 calculate D2E/DX2 analytically ! ! R47 R(34,42) 1.5084 calculate D2E/DX2 analytically ! ! R48 R(35,36) 1.0861 calculate D2E/DX2 analytically ! ! R49 R(35,37) 1.3933 calculate D2E/DX2 analytically ! ! R50 R(37,38) 1.0857 calculate D2E/DX2 analytically ! ! R51 R(37,39) 1.3908 calculate D2E/DX2 analytically ! ! R52 R(39,40) 1.0865 calculate D2E/DX2 analytically ! ! R53 R(39,41) 1.3996 calculate D2E/DX2 analytically ! ! R54 R(41,46) 1.5072 calculate D2E/DX2 analytically ! ! R55 R(42,43) 1.0916 calculate D2E/DX2 analytically ! ! R56 R(42,44) 1.0927 calculate D2E/DX2 analytically ! ! R57 R(42,45) 1.0954 calculate D2E/DX2 analytically ! ! R58 R(46,47) 1.0939 calculate D2E/DX2 analytically ! ! R59 R(46,48) 1.0883 calculate D2E/DX2 analytically ! ! R60 R(46,49) 1.0945 calculate D2E/DX2 analytically ! ! R61 R(50,57) 1.3483 calculate D2E/DX2 analytically ! ! R62 R(50,58) 1.338 calculate D2E/DX2 analytically ! ! R63 R(50,59) 1.493 calculate D2E/DX2 analytically ! ! R64 R(58,63) 1.4195 calculate D2E/DX2 analytically ! ! R65 R(59,60) 1.0938 calculate D2E/DX2 analytically ! ! R66 R(59,61) 1.0918 calculate D2E/DX2 analytically ! ! R67 R(59,62) 1.0879 calculate D2E/DX2 analytically ! ! R68 R(63,64) 1.4111 calculate D2E/DX2 analytically ! ! R69 R(63,72) 1.4105 calculate D2E/DX2 analytically ! ! R70 R(64,65) 1.5049 calculate D2E/DX2 analytically ! ! R71 R(64,66) 1.3951 calculate D2E/DX2 analytically ! ! R72 R(65,77) 1.0927 calculate D2E/DX2 analytically ! ! R73 R(65,78) 1.0888 calculate D2E/DX2 analytically ! ! R74 R(65,79) 1.0963 calculate D2E/DX2 analytically ! ! R75 R(66,67) 1.0861 calculate D2E/DX2 analytically ! ! R76 R(66,68) 1.3937 calculate D2E/DX2 analytically ! ! R77 R(68,69) 1.0856 calculate D2E/DX2 analytically ! ! R78 R(68,70) 1.3895 calculate D2E/DX2 analytically ! ! R79 R(70,71) 1.0865 calculate D2E/DX2 analytically ! ! R80 R(70,72) 1.4011 calculate D2E/DX2 analytically ! ! R81 R(72,73) 1.5104 calculate D2E/DX2 analytically ! ! R82 R(73,74) 1.0956 calculate D2E/DX2 analytically ! ! R83 R(73,75) 1.0931 calculate D2E/DX2 analytically ! ! R84 R(73,76) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(51,1,52) 111.5741 calculate D2E/DX2 analytically ! ! A2 A(51,1,55) 111.2059 calculate D2E/DX2 analytically ! ! A3 A(51,1,56) 119.9503 calculate D2E/DX2 analytically ! ! A4 A(52,1,55) 126.2666 calculate D2E/DX2 analytically ! ! A5 A(52,1,56) 112.7496 calculate D2E/DX2 analytically ! ! A6 A(55,1,56) 69.818 calculate D2E/DX2 analytically ! ! A7 A(53,2,54) 113.6036 calculate D2E/DX2 analytically ! ! A8 A(53,2,57) 118.6624 calculate D2E/DX2 analytically ! ! A9 A(53,2,58) 122.0462 calculate D2E/DX2 analytically ! ! A10 A(54,2,57) 115.4202 calculate D2E/DX2 analytically ! ! A11 A(54,2,58) 110.2413 calculate D2E/DX2 analytically ! ! A12 A(57,2,58) 70.1483 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 119.8405 calculate D2E/DX2 analytically ! ! A14 A(4,3,55) 115.9057 calculate D2E/DX2 analytically ! ! A15 A(18,3,55) 124.214 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.2101 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 122.6932 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 119.0896 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 119.7433 calculate D2E/DX2 analytically ! ! A20 A(4,6,8) 119.0949 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 121.1584 calculate D2E/DX2 analytically ! ! A22 A(6,8,9) 120.9524 calculate D2E/DX2 analytically ! ! A23 A(6,8,10) 120.7428 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 118.3039 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 118.3534 calculate D2E/DX2 analytically ! ! A26 A(8,10,18) 120.8454 calculate D2E/DX2 analytically ! ! A27 A(11,10,18) 120.7986 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 118.2277 calculate D2E/DX2 analytically ! ! A29 A(10,11,13) 120.8705 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 120.9015 calculate D2E/DX2 analytically ! ! A31 A(11,13,14) 121.1165 calculate D2E/DX2 analytically ! ! A32 A(11,13,15) 119.1572 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 119.726 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 119.5982 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 122.2669 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.1344 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 120.3897 calculate D2E/DX2 analytically ! ! A38 A(15,17,57) 115.3687 calculate D2E/DX2 analytically ! ! A39 A(18,17,57) 124.2415 calculate D2E/DX2 analytically ! ! A40 A(3,18,10) 116.752 calculate D2E/DX2 analytically ! ! A41 A(3,18,17) 126.7149 calculate D2E/DX2 analytically ! ! A42 A(10,18,17) 116.5161 calculate D2E/DX2 analytically ! ! A43 A(20,19,55) 125.0246 calculate D2E/DX2 analytically ! ! A44 A(20,19,56) 126.2279 calculate D2E/DX2 analytically ! ! A45 A(55,19,56) 108.745 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 110.5344 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 109.8867 calculate D2E/DX2 analytically ! ! A48 A(19,20,29) 111.6985 calculate D2E/DX2 analytically ! ! A49 A(21,20,25) 107.5796 calculate D2E/DX2 analytically ! ! A50 A(21,20,29) 107.4737 calculate D2E/DX2 analytically ! ! A51 A(25,20,29) 109.5526 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 111.6994 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 112.4488 calculate D2E/DX2 analytically ! ! A54 A(20,21,24) 107.7635 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 109.216 calculate D2E/DX2 analytically ! ! A56 A(22,21,24) 107.5823 calculate D2E/DX2 analytically ! ! A57 A(23,21,24) 107.9341 calculate D2E/DX2 analytically ! ! A58 A(20,25,26) 108.2989 calculate D2E/DX2 analytically ! ! A59 A(20,25,27) 111.4319 calculate D2E/DX2 analytically ! ! A60 A(20,25,28) 112.0195 calculate D2E/DX2 analytically ! ! A61 A(26,25,27) 107.7412 calculate D2E/DX2 analytically ! ! A62 A(26,25,28) 107.9047 calculate D2E/DX2 analytically ! ! A63 A(27,25,28) 109.2849 calculate D2E/DX2 analytically ! ! A64 A(20,29,30) 112.6862 calculate D2E/DX2 analytically ! ! A65 A(20,29,31) 111.3891 calculate D2E/DX2 analytically ! ! A66 A(20,29,32) 108.334 calculate D2E/DX2 analytically ! ! A67 A(30,29,31) 108.7655 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 107.7358 calculate D2E/DX2 analytically ! ! A69 A(31,29,32) 107.7477 calculate D2E/DX2 analytically ! ! A70 A(34,33,41) 121.3743 calculate D2E/DX2 analytically ! ! A71 A(34,33,56) 117.9005 calculate D2E/DX2 analytically ! ! A72 A(41,33,56) 120.4662 calculate D2E/DX2 analytically ! ! A73 A(33,34,35) 118.3456 calculate D2E/DX2 analytically ! ! A74 A(33,34,42) 121.5441 calculate D2E/DX2 analytically ! ! A75 A(35,34,42) 120.0384 calculate D2E/DX2 analytically ! ! A76 A(34,35,36) 118.9406 calculate D2E/DX2 analytically ! ! A77 A(34,35,37) 120.9881 calculate D2E/DX2 analytically ! ! A78 A(36,35,37) 120.0657 calculate D2E/DX2 analytically ! ! A79 A(35,37,38) 120.0915 calculate D2E/DX2 analytically ! ! A80 A(35,37,39) 119.7674 calculate D2E/DX2 analytically ! ! A81 A(38,37,39) 120.1356 calculate D2E/DX2 analytically ! ! A82 A(37,39,40) 120.0642 calculate D2E/DX2 analytically ! ! A83 A(37,39,41) 121.191 calculate D2E/DX2 analytically ! ! A84 A(40,39,41) 118.7447 calculate D2E/DX2 analytically ! ! A85 A(33,41,39) 118.1904 calculate D2E/DX2 analytically ! ! A86 A(33,41,46) 122.5063 calculate D2E/DX2 analytically ! ! A87 A(39,41,46) 119.3026 calculate D2E/DX2 analytically ! ! A88 A(34,42,43) 112.8711 calculate D2E/DX2 analytically ! ! A89 A(34,42,44) 110.638 calculate D2E/DX2 analytically ! ! A90 A(34,42,45) 110.7694 calculate D2E/DX2 analytically ! ! A91 A(43,42,44) 108.1906 calculate D2E/DX2 analytically ! ! A92 A(43,42,45) 106.4384 calculate D2E/DX2 analytically ! ! A93 A(44,42,45) 107.7053 calculate D2E/DX2 analytically ! ! A94 A(41,46,47) 111.0763 calculate D2E/DX2 analytically ! ! A95 A(41,46,48) 112.6669 calculate D2E/DX2 analytically ! ! A96 A(41,46,49) 110.3408 calculate D2E/DX2 analytically ! ! A97 A(47,46,48) 107.6568 calculate D2E/DX2 analytically ! ! A98 A(47,46,49) 107.6936 calculate D2E/DX2 analytically ! ! A99 A(48,46,49) 107.1915 calculate D2E/DX2 analytically ! ! A100 A(57,50,58) 110.3959 calculate D2E/DX2 analytically ! ! A101 A(57,50,59) 122.6931 calculate D2E/DX2 analytically ! ! A102 A(58,50,59) 126.8685 calculate D2E/DX2 analytically ! ! A103 A(1,55,3) 128.0176 calculate D2E/DX2 analytically ! ! A104 A(1,55,19) 89.3233 calculate D2E/DX2 analytically ! ! A105 A(3,55,19) 120.7903 calculate D2E/DX2 analytically ! ! A106 A(1,56,19) 91.9139 calculate D2E/DX2 analytically ! ! A107 A(1,56,33) 136.5369 calculate D2E/DX2 analytically ! ! A108 A(19,56,33) 131.3613 calculate D2E/DX2 analytically ! ! A109 A(2,57,17) 138.7783 calculate D2E/DX2 analytically ! ! A110 A(2,57,50) 89.071 calculate D2E/DX2 analytically ! ! A111 A(17,57,50) 121.6868 calculate D2E/DX2 analytically ! ! A112 A(2,58,50) 89.6411 calculate D2E/DX2 analytically ! ! A113 A(2,58,63) 141.1598 calculate D2E/DX2 analytically ! ! A114 A(50,58,63) 126.9212 calculate D2E/DX2 analytically ! ! A115 A(50,59,60) 108.9654 calculate D2E/DX2 analytically ! ! A116 A(50,59,61) 109.7839 calculate D2E/DX2 analytically ! ! A117 A(50,59,62) 111.318 calculate D2E/DX2 analytically ! ! A118 A(60,59,61) 106.733 calculate D2E/DX2 analytically ! ! A119 A(60,59,62) 109.9094 calculate D2E/DX2 analytically ! ! A120 A(61,59,62) 110.0174 calculate D2E/DX2 analytically ! ! A121 A(58,63,64) 117.929 calculate D2E/DX2 analytically ! ! A122 A(58,63,72) 121.0169 calculate D2E/DX2 analytically ! ! A123 A(64,63,72) 120.9108 calculate D2E/DX2 analytically ! ! A124 A(63,64,65) 121.1517 calculate D2E/DX2 analytically ! ! A125 A(63,64,66) 118.6214 calculate D2E/DX2 analytically ! ! A126 A(65,64,66) 120.1923 calculate D2E/DX2 analytically ! ! A127 A(64,65,77) 110.7862 calculate D2E/DX2 analytically ! ! A128 A(64,65,78) 111.9102 calculate D2E/DX2 analytically ! ! A129 A(64,65,79) 110.8786 calculate D2E/DX2 analytically ! ! A130 A(77,65,78) 108.1698 calculate D2E/DX2 analytically ! ! A131 A(77,65,79) 107.6139 calculate D2E/DX2 analytically ! ! A132 A(78,65,79) 107.3034 calculate D2E/DX2 analytically ! ! A133 A(64,66,67) 118.8465 calculate D2E/DX2 analytically ! ! A134 A(64,66,68) 121.0705 calculate D2E/DX2 analytically ! ! A135 A(67,66,68) 120.0826 calculate D2E/DX2 analytically ! ! A136 A(66,68,69) 120.1915 calculate D2E/DX2 analytically ! ! A137 A(66,68,70) 119.6015 calculate D2E/DX2 analytically ! ! A138 A(69,68,70) 120.1849 calculate D2E/DX2 analytically ! ! A139 A(68,70,71) 120.0006 calculate D2E/DX2 analytically ! ! A140 A(68,70,72) 121.3176 calculate D2E/DX2 analytically ! ! A141 A(71,70,72) 118.6699 calculate D2E/DX2 analytically ! ! A142 A(63,72,70) 118.2125 calculate D2E/DX2 analytically ! ! A143 A(63,72,73) 123.1068 calculate D2E/DX2 analytically ! ! A144 A(70,72,73) 118.6139 calculate D2E/DX2 analytically ! ! A145 A(72,73,74) 112.3114 calculate D2E/DX2 analytically ! ! A146 A(72,73,75) 109.6721 calculate D2E/DX2 analytically ! ! A147 A(72,73,76) 112.1647 calculate D2E/DX2 analytically ! ! A148 A(74,73,75) 106.9246 calculate D2E/DX2 analytically ! ! A149 A(74,73,76) 108.1897 calculate D2E/DX2 analytically ! ! A150 A(75,73,76) 107.3227 calculate D2E/DX2 analytically ! ! D1 D(51,1,55,3) -17.3217 calculate D2E/DX2 analytically ! ! D2 D(51,1,55,19) 112.513 calculate D2E/DX2 analytically ! ! D3 D(52,1,55,3) 123.3783 calculate D2E/DX2 analytically ! ! D4 D(52,1,55,19) -106.787 calculate D2E/DX2 analytically ! ! D5 D(56,1,55,3) -132.6576 calculate D2E/DX2 analytically ! ! D6 D(56,1,55,19) -2.8229 calculate D2E/DX2 analytically ! ! D7 D(51,1,56,19) -100.5944 calculate D2E/DX2 analytically ! ! D8 D(51,1,56,33) 84.2524 calculate D2E/DX2 analytically ! ! D9 D(52,1,56,19) 124.8349 calculate D2E/DX2 analytically ! ! D10 D(52,1,56,33) -50.3183 calculate D2E/DX2 analytically ! ! D11 D(55,1,56,19) 2.8785 calculate D2E/DX2 analytically ! ! D12 D(55,1,56,33) -172.2747 calculate D2E/DX2 analytically ! ! D13 D(53,2,57,17) 96.9789 calculate D2E/DX2 analytically ! ! D14 D(53,2,57,50) -121.8789 calculate D2E/DX2 analytically ! ! D15 D(54,2,57,17) -42.9313 calculate D2E/DX2 analytically ! ! D16 D(54,2,57,50) 98.2109 calculate D2E/DX2 analytically ! ! D17 D(58,2,57,17) -146.5625 calculate D2E/DX2 analytically ! ! D18 D(58,2,57,50) -5.4203 calculate D2E/DX2 analytically ! ! D19 D(53,2,58,50) 117.524 calculate D2E/DX2 analytically ! ! D20 D(53,2,58,63) -80.6544 calculate D2E/DX2 analytically ! ! D21 D(54,2,58,50) -105.2266 calculate D2E/DX2 analytically ! ! D22 D(54,2,58,63) 56.5949 calculate D2E/DX2 analytically ! ! D23 D(57,2,58,50) 5.4615 calculate D2E/DX2 analytically ! ! D24 D(57,2,58,63) 167.283 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,5) 176.9404 calculate D2E/DX2 analytically ! ! D26 D(18,3,4,6) -2.0804 calculate D2E/DX2 analytically ! ! D27 D(55,3,4,5) -0.8603 calculate D2E/DX2 analytically ! ! D28 D(55,3,4,6) -179.8812 calculate D2E/DX2 analytically ! ! D29 D(4,3,18,10) 1.908 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,17) -179.6557 calculate D2E/DX2 analytically ! ! D31 D(55,3,18,10) 179.5157 calculate D2E/DX2 analytically ! ! D32 D(55,3,18,17) -2.0481 calculate D2E/DX2 analytically ! ! D33 D(4,3,55,1) 62.9432 calculate D2E/DX2 analytically ! ! D34 D(4,3,55,19) -53.6982 calculate D2E/DX2 analytically ! ! D35 D(18,3,55,1) -114.7499 calculate D2E/DX2 analytically ! ! D36 D(18,3,55,19) 128.6088 calculate D2E/DX2 analytically ! ! D37 D(3,4,6,7) -179.7378 calculate D2E/DX2 analytically ! ! D38 D(3,4,6,8) 0.9192 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,7) 1.2496 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,8) -178.0935 calculate D2E/DX2 analytically ! ! D41 D(4,6,8,9) 179.981 calculate D2E/DX2 analytically ! ! D42 D(4,6,8,10) 0.3377 calculate D2E/DX2 analytically ! ! D43 D(7,6,8,9) 0.6475 calculate D2E/DX2 analytically ! ! D44 D(7,6,8,10) -178.9957 calculate D2E/DX2 analytically ! ! D45 D(6,8,10,11) -179.813 calculate D2E/DX2 analytically ! ! D46 D(6,8,10,18) -0.3977 calculate D2E/DX2 analytically ! ! D47 D(9,8,10,11) 0.5344 calculate D2E/DX2 analytically ! ! D48 D(9,8,10,18) 179.9497 calculate D2E/DX2 analytically ! ! D49 D(8,10,11,12) -0.6112 calculate D2E/DX2 analytically ! ! D50 D(8,10,11,13) 179.1767 calculate D2E/DX2 analytically ! ! D51 D(18,10,11,12) 179.9732 calculate D2E/DX2 analytically ! ! D52 D(18,10,11,13) -0.2389 calculate D2E/DX2 analytically ! ! D53 D(8,10,18,3) -0.7203 calculate D2E/DX2 analytically ! ! D54 D(8,10,18,17) -179.3195 calculate D2E/DX2 analytically ! ! D55 D(11,10,18,3) 178.6807 calculate D2E/DX2 analytically ! ! D56 D(11,10,18,17) 0.0815 calculate D2E/DX2 analytically ! ! D57 D(10,11,13,14) -179.8369 calculate D2E/DX2 analytically ! ! D58 D(10,11,13,15) 0.3681 calculate D2E/DX2 analytically ! ! D59 D(12,11,13,14) -0.0547 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,15) -179.8496 calculate D2E/DX2 analytically ! ! D61 D(11,13,15,16) 179.8959 calculate D2E/DX2 analytically ! ! D62 D(11,13,15,17) -0.3579 calculate D2E/DX2 analytically ! ! D63 D(14,13,15,16) 0.0981 calculate D2E/DX2 analytically ! ! D64 D(14,13,15,17) 179.8443 calculate D2E/DX2 analytically ! ! D65 D(13,15,17,18) 0.2064 calculate D2E/DX2 analytically ! ! D66 D(13,15,17,57) -179.6563 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,18) 179.9562 calculate D2E/DX2 analytically ! ! D68 D(16,15,17,57) 0.0935 calculate D2E/DX2 analytically ! ! D69 D(15,17,18,3) -178.5058 calculate D2E/DX2 analytically ! ! D70 D(15,17,18,10) -0.0662 calculate D2E/DX2 analytically ! ! D71 D(57,17,18,3) 1.3441 calculate D2E/DX2 analytically ! ! D72 D(57,17,18,10) 179.7837 calculate D2E/DX2 analytically ! ! D73 D(15,17,57,2) 44.1784 calculate D2E/DX2 analytically ! ! D74 D(15,17,57,50) -88.3282 calculate D2E/DX2 analytically ! ! D75 D(18,17,57,2) -135.6783 calculate D2E/DX2 analytically ! ! D76 D(18,17,57,50) 91.8151 calculate D2E/DX2 analytically ! ! D77 D(55,19,20,21) -132.7735 calculate D2E/DX2 analytically ! ! D78 D(55,19,20,25) 108.641 calculate D2E/DX2 analytically ! ! D79 D(55,19,20,29) -13.1604 calculate D2E/DX2 analytically ! ! D80 D(56,19,20,21) 46.5914 calculate D2E/DX2 analytically ! ! D81 D(56,19,20,25) -71.9941 calculate D2E/DX2 analytically ! ! D82 D(56,19,20,29) 166.2045 calculate D2E/DX2 analytically ! ! D83 D(20,19,55,1) -176.572 calculate D2E/DX2 analytically ! ! D84 D(20,19,55,3) -41.3392 calculate D2E/DX2 analytically ! ! D85 D(56,19,55,1) 3.969 calculate D2E/DX2 analytically ! ! D86 D(56,19,55,3) 139.2018 calculate D2E/DX2 analytically ! ! D87 D(20,19,56,1) 176.4893 calculate D2E/DX2 analytically ! ! D88 D(20,19,56,33) -7.9519 calculate D2E/DX2 analytically ! ! D89 D(55,19,56,1) -4.0599 calculate D2E/DX2 analytically ! ! D90 D(55,19,56,33) 171.4989 calculate D2E/DX2 analytically ! ! D91 D(19,20,21,22) 56.6842 calculate D2E/DX2 analytically ! ! D92 D(19,20,21,23) -66.5244 calculate D2E/DX2 analytically ! ! D93 D(19,20,21,24) 174.6455 calculate D2E/DX2 analytically ! ! D94 D(25,20,21,22) 176.665 calculate D2E/DX2 analytically ! ! D95 D(25,20,21,23) 53.4564 calculate D2E/DX2 analytically ! ! D96 D(25,20,21,24) -65.3737 calculate D2E/DX2 analytically ! ! D97 D(29,20,21,22) -65.4443 calculate D2E/DX2 analytically ! ! D98 D(29,20,21,23) 171.3471 calculate D2E/DX2 analytically ! ! D99 D(29,20,21,24) 52.517 calculate D2E/DX2 analytically ! ! D100 D(19,20,25,26) -179.346 calculate D2E/DX2 analytically ! ! D101 D(19,20,25,27) 62.3207 calculate D2E/DX2 analytically ! ! D102 D(19,20,25,28) -60.4627 calculate D2E/DX2 analytically ! ! D103 D(21,20,25,26) 60.2633 calculate D2E/DX2 analytically ! ! D104 D(21,20,25,27) -58.0699 calculate D2E/DX2 analytically ! ! D105 D(21,20,25,28) 179.1466 calculate D2E/DX2 analytically ! ! D106 D(29,20,25,26) -56.2737 calculate D2E/DX2 analytically ! ! D107 D(29,20,25,27) -174.6069 calculate D2E/DX2 analytically ! ! D108 D(29,20,25,28) 62.6096 calculate D2E/DX2 analytically ! ! D109 D(19,20,29,30) 73.192 calculate D2E/DX2 analytically ! ! D110 D(19,20,29,31) -49.3687 calculate D2E/DX2 analytically ! ! D111 D(19,20,29,32) -167.7067 calculate D2E/DX2 analytically ! ! D112 D(21,20,29,30) -165.4056 calculate D2E/DX2 analytically ! ! D113 D(21,20,29,31) 72.0337 calculate D2E/DX2 analytically ! ! D114 D(21,20,29,32) -46.3043 calculate D2E/DX2 analytically ! ! D115 D(25,20,29,30) -48.8017 calculate D2E/DX2 analytically ! ! D116 D(25,20,29,31) -171.3625 calculate D2E/DX2 analytically ! ! D117 D(25,20,29,32) 70.2995 calculate D2E/DX2 analytically ! ! D118 D(41,33,34,35) 4.3607 calculate D2E/DX2 analytically ! ! D119 D(41,33,34,42) -172.5574 calculate D2E/DX2 analytically ! ! D120 D(56,33,34,35) 178.5391 calculate D2E/DX2 analytically ! ! D121 D(56,33,34,42) 1.6209 calculate D2E/DX2 analytically ! ! D122 D(34,33,41,39) -4.0459 calculate D2E/DX2 analytically ! ! D123 D(34,33,41,46) 175.6294 calculate D2E/DX2 analytically ! ! D124 D(56,33,41,39) -178.0763 calculate D2E/DX2 analytically ! ! D125 D(56,33,41,46) 1.599 calculate D2E/DX2 analytically ! ! D126 D(34,33,56,1) -87.2034 calculate D2E/DX2 analytically ! ! D127 D(34,33,56,19) 99.2566 calculate D2E/DX2 analytically ! ! D128 D(41,33,56,1) 87.0302 calculate D2E/DX2 analytically ! ! D129 D(41,33,56,19) -86.5099 calculate D2E/DX2 analytically ! ! D130 D(33,34,35,36) 179.0432 calculate D2E/DX2 analytically ! ! D131 D(33,34,35,37) -1.815 calculate D2E/DX2 analytically ! ! D132 D(42,34,35,36) -3.9907 calculate D2E/DX2 analytically ! ! D133 D(42,34,35,37) 175.1511 calculate D2E/DX2 analytically ! ! D134 D(33,34,42,43) -46.1394 calculate D2E/DX2 analytically ! ! D135 D(33,34,42,44) -167.5335 calculate D2E/DX2 analytically ! ! D136 D(33,34,42,45) 73.0995 calculate D2E/DX2 analytically ! ! D137 D(35,34,42,43) 136.9937 calculate D2E/DX2 analytically ! ! D138 D(35,34,42,44) 15.5997 calculate D2E/DX2 analytically ! ! D139 D(35,34,42,45) -103.7673 calculate D2E/DX2 analytically ! ! D140 D(34,35,37,38) 179.9102 calculate D2E/DX2 analytically ! ! D141 D(34,35,37,39) -0.9449 calculate D2E/DX2 analytically ! ! D142 D(36,35,37,38) -0.9575 calculate D2E/DX2 analytically ! ! D143 D(36,35,37,39) 178.1873 calculate D2E/DX2 analytically ! ! D144 D(35,37,39,40) -178.6388 calculate D2E/DX2 analytically ! ! D145 D(35,37,39,41) 1.2705 calculate D2E/DX2 analytically ! ! D146 D(38,37,39,40) 0.5057 calculate D2E/DX2 analytically ! ! D147 D(38,37,39,41) -179.585 calculate D2E/DX2 analytically ! ! D148 D(37,39,41,33) 1.1866 calculate D2E/DX2 analytically ! ! D149 D(37,39,41,46) -178.4993 calculate D2E/DX2 analytically ! ! D150 D(40,39,41,33) -178.9028 calculate D2E/DX2 analytically ! ! D151 D(40,39,41,46) 1.4112 calculate D2E/DX2 analytically ! ! D152 D(33,41,46,47) 132.0024 calculate D2E/DX2 analytically ! ! D153 D(33,41,46,48) 11.1238 calculate D2E/DX2 analytically ! ! D154 D(33,41,46,49) -108.6404 calculate D2E/DX2 analytically ! ! D155 D(39,41,46,47) -48.3258 calculate D2E/DX2 analytically ! ! D156 D(39,41,46,48) -169.2044 calculate D2E/DX2 analytically ! ! D157 D(39,41,46,49) 71.0313 calculate D2E/DX2 analytically ! ! D158 D(58,50,57,2) 7.8018 calculate D2E/DX2 analytically ! ! D159 D(58,50,57,17) 158.733 calculate D2E/DX2 analytically ! ! D160 D(59,50,57,2) -169.9748 calculate D2E/DX2 analytically ! ! D161 D(59,50,57,17) -19.0437 calculate D2E/DX2 analytically ! ! D162 D(57,50,58,2) -7.8269 calculate D2E/DX2 analytically ! ! D163 D(57,50,58,63) -173.6607 calculate D2E/DX2 analytically ! ! D164 D(59,50,58,2) 169.8342 calculate D2E/DX2 analytically ! ! D165 D(59,50,58,63) 4.0004 calculate D2E/DX2 analytically ! ! D166 D(57,50,59,60) 70.5817 calculate D2E/DX2 analytically ! ! D167 D(57,50,59,61) -45.9792 calculate D2E/DX2 analytically ! ! D168 D(57,50,59,62) -168.0434 calculate D2E/DX2 analytically ! ! D169 D(58,50,59,60) -106.8132 calculate D2E/DX2 analytically ! ! D170 D(58,50,59,61) 136.6259 calculate D2E/DX2 analytically ! ! D171 D(58,50,59,62) 14.5617 calculate D2E/DX2 analytically ! ! D172 D(2,58,63,64) 74.3903 calculate D2E/DX2 analytically ! ! D173 D(2,58,63,72) -101.2965 calculate D2E/DX2 analytically ! ! D174 D(50,58,63,64) -128.5783 calculate D2E/DX2 analytically ! ! D175 D(50,58,63,72) 55.7348 calculate D2E/DX2 analytically ! ! D176 D(58,63,64,65) -3.4188 calculate D2E/DX2 analytically ! ! D177 D(58,63,64,66) 178.7198 calculate D2E/DX2 analytically ! ! D178 D(72,63,64,65) 172.2729 calculate D2E/DX2 analytically ! ! D179 D(72,63,64,66) -5.5886 calculate D2E/DX2 analytically ! ! D180 D(58,63,72,70) -178.8623 calculate D2E/DX2 analytically ! ! D181 D(58,63,72,73) 4.1559 calculate D2E/DX2 analytically ! ! D182 D(64,63,72,70) 5.5796 calculate D2E/DX2 analytically ! ! D183 D(64,63,72,73) -171.4022 calculate D2E/DX2 analytically ! ! D184 D(63,64,65,77) 161.2908 calculate D2E/DX2 analytically ! ! D185 D(63,64,65,78) 40.4813 calculate D2E/DX2 analytically ! ! D186 D(63,64,65,79) -79.2895 calculate D2E/DX2 analytically ! ! D187 D(66,64,65,77) -20.8811 calculate D2E/DX2 analytically ! ! D188 D(66,64,65,78) -141.6906 calculate D2E/DX2 analytically ! ! D189 D(66,64,65,79) 98.5386 calculate D2E/DX2 analytically ! ! D190 D(63,64,66,67) -178.5053 calculate D2E/DX2 analytically ! ! D191 D(63,64,66,68) 1.7414 calculate D2E/DX2 analytically ! ! D192 D(65,64,66,67) 3.6121 calculate D2E/DX2 analytically ! ! D193 D(65,64,66,68) -176.1412 calculate D2E/DX2 analytically ! ! D194 D(64,66,68,69) -179.7026 calculate D2E/DX2 analytically ! ! D195 D(64,66,68,70) 1.9988 calculate D2E/DX2 analytically ! ! D196 D(67,66,68,69) 0.5472 calculate D2E/DX2 analytically ! ! D197 D(67,66,68,70) -177.7515 calculate D2E/DX2 analytically ! ! D198 D(66,68,70,71) 176.7379 calculate D2E/DX2 analytically ! ! D199 D(66,68,70,72) -1.9898 calculate D2E/DX2 analytically ! ! D200 D(69,68,70,71) -1.5608 calculate D2E/DX2 analytically ! ! D201 D(69,68,70,72) 179.7114 calculate D2E/DX2 analytically ! ! D202 D(68,70,72,63) -1.7536 calculate D2E/DX2 analytically ! ! D203 D(68,70,72,73) 175.3666 calculate D2E/DX2 analytically ! ! D204 D(71,70,72,63) 179.5021 calculate D2E/DX2 analytically ! ! D205 D(71,70,72,73) -3.3777 calculate D2E/DX2 analytically ! ! D206 D(63,72,73,74) -99.4698 calculate D2E/DX2 analytically ! ! D207 D(63,72,73,75) 141.7871 calculate D2E/DX2 analytically ! ! D208 D(63,72,73,76) 22.6384 calculate D2E/DX2 analytically ! ! D209 D(70,72,73,74) 83.5598 calculate D2E/DX2 analytically ! ! D210 D(70,72,73,75) -35.1832 calculate D2E/DX2 analytically ! ! D211 D(70,72,73,76) -154.3319 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 Oct 29 12:16:37 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l202.exe) Stoichiometry C33H36Al2I4N4 Framework group C1[X(C33H36Al2I4N4)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.41D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.277190 -0.189419 -0.928942 2 13 0 2.797679 0.101150 0.783143 3 6 0 -1.207442 2.552710 -0.164127 4 6 0 -2.384511 3.284774 -0.197656 5 1 0 -3.317282 2.762439 -0.025103 6 6 0 -2.413187 4.664353 -0.465038 7 1 0 -3.361661 5.191044 -0.475272 8 6 0 -1.236515 5.317810 -0.722346 9 1 0 -1.223707 6.382769 -0.932902 10 6 0 -0.003552 4.616278 -0.727492 11 6 0 1.183868 5.343428 -0.995899 12 1 0 1.100308 6.407170 -1.196847 13 6 0 2.404924 4.720554 -0.997191 14 1 0 3.316264 5.273563 -1.199465 15 6 0 2.470311 3.340485 -0.735422 16 1 0 3.431864 2.840425 -0.736332 17 6 0 1.340692 2.584009 -0.467620 18 6 0 0.043248 3.196876 -0.453141 19 6 0 -2.019023 0.733846 1.231164 20 6 0 -1.913684 1.376825 2.626508 21 6 0 -1.708065 0.291654 3.709995 22 1 0 -0.829351 -0.319290 3.506521 23 1 0 -2.575975 -0.354930 3.820325 24 1 0 -1.543311 0.799870 4.664150 25 6 0 -3.222888 2.126949 2.959798 26 1 0 -3.115599 2.582488 3.949076 27 1 0 -4.074326 1.445345 2.998119 28 1 0 -3.431306 2.924256 2.244027 29 6 0 -0.722945 2.352179 2.716303 30 1 0 -0.898838 3.280618 2.175218 31 1 0 0.194642 1.895671 2.341234 32 1 0 -0.563798 2.604658 3.767978 33 6 0 -3.518789 -1.236345 1.706466 34 6 0 -4.910207 -1.029943 1.805224 35 6 0 -5.662246 -1.930142 2.564851 36 1 0 -6.732429 -1.771395 2.660365 37 6 0 -5.061710 -3.027105 3.179163 38 1 0 -5.659657 -3.716517 3.767234 39 6 0 -3.697185 -3.245431 3.021557 40 1 0 -3.227993 -4.111457 3.480135 41 6 0 -2.903859 -2.366290 2.275399 42 6 0 -5.597107 0.087320 1.060062 43 1 0 -5.072534 1.040667 1.147068 44 1 0 -6.617272 0.224611 1.426681 45 1 0 -5.655274 -0.137921 -0.010346 46 6 0 -1.436017 -2.662141 2.103786 47 1 0 -0.969049 -2.905458 3.062599 48 1 0 -0.887601 -1.827226 1.671985 49 1 0 -1.296034 -3.519864 1.438428 50 6 0 1.612355 0.294961 -1.213612 51 53 0 -3.861788 0.869905 -2.573806 52 53 0 -1.287757 -2.307345 -1.835056 53 53 0 2.100008 -0.719306 3.045584 54 53 0 5.218327 0.786326 0.661130 55 7 0 -1.346973 1.158118 0.119151 56 7 0 -2.765513 -0.331007 0.903469 57 7 0 1.577422 1.200825 -0.215603 58 7 0 2.281164 -0.797914 -0.828182 59 6 0 1.017272 0.553244 -2.558357 60 1 0 1.626978 1.296560 -3.080094 61 1 0 0.021732 0.986948 -2.444814 62 1 0 0.960872 -0.359372 -3.147790 63 6 0 2.635667 -1.909937 -1.636172 64 6 0 2.299027 -3.198934 -1.171021 65 6 0 1.654991 -3.397406 0.174529 66 6 0 2.616384 -4.300347 -1.966242 67 1 0 2.337006 -5.292204 -1.623201 68 6 0 3.284680 -4.143138 -3.179099 69 1 0 3.520299 -5.009808 -3.788947 70 6 0 3.678934 -2.874470 -3.586091 71 1 0 4.246612 -2.750418 -4.504122 72 6 0 3.382294 -1.739131 -2.820598 73 6 0 3.930640 -0.403760 -3.264783 74 1 0 3.303915 0.070038 -4.028442 75 1 0 4.921140 -0.541155 -3.706348 76 1 0 4.039795 0.294245 -2.432283 77 1 0 1.173532 -4.376538 0.233351 78 1 0 0.903953 -2.636746 0.381666 79 1 0 2.401016 -3.345870 0.976181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0544765 0.0337759 0.0329770 Leave Link 202 at Sun Oct 29 12:16:37 2023, MaxMem= 1073741824 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l301.exe) Basis read from chk: "wfn.chk" (5D, 7F) Pseudo-potential data read from chk file. There are 805 symmetry adapted cartesian basis functions of A symmetry. There are 766 symmetry adapted basis functions of A symmetry. 766 basis functions, 1440 primitive gaussians, 805 cartesian basis functions 158 alpha electrons 158 beta electrons nuclear repulsion energy 5608.6456628924 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 79 NActive= 79 NUniq= 79 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.2648233298 Hartrees. Nuclear repulsion after empirical dispersion term = 5608.3808395626 Hartrees. No density basis found on file 20724. Leave Link 301 at Sun Oct 29 12:16:38 2023, MaxMem= 1073741824 cpu: 0.5 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 766 RedAO= T EigKep= 2.15D-04 NBF= 766 NBsUse= 766 1.00D-06 EigRej= -1.00D+00 NBFU= 766 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 776 779 779 779 MxSgAt= 79 MxSgA2= 79. Leave Link 302 at Sun Oct 29 12:16:41 2023, MaxMem= 1073741824 cpu: 23.9 elap: 3.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 29 12:16:41 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "wfn.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 Oct 29 12:16:42 2023, MaxMem= 1073741824 cpu: 6.8 elap: 0.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072430841 LenY= 1071782011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. E= -2029.28634555435 DIIS: error= 5.34D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2029.28634555435 IErMin= 1 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 4.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=9.52D-09 MaxDP=9.28D-07 OVMax= 1.98D-06 SCF Done: E(RB3LYP) = -2029.28634555 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0225 KE= 1.984618845986D+03 PE=-1.593239172547D+04 EE= 6.310105694365D+03 Leave Link 502 at Sun Oct 29 12:17:12 2023, MaxMem= 1073741824 cpu: 243.7 elap: 30.5 (Enter /opt/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 766 NBasis= 766 NAE= 158 NBE= 158 NFC= 0 NFV= 0 NROrb= 766 NOA= 158 NOB= 158 NVA= 608 NVB= 608 Leave Link 801 at Sun Oct 29 12:17:12 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.1 (Enter /opt/g16/l1101.exe) Using compressed storage, NAtomX= 79. Will process 80 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 6 Len= 172 Number of processors reduced to 3 by ecpmxn. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sun Oct 29 12:17:20 2023, MaxMem= 1073741824 cpu: 36.9 elap: 7.2 (Enter /opt/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Oct 29 12:17:20 2023, MaxMem= 1073741824 cpu: 0.9 elap: 0.2 (Enter /opt/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 79. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1073735368. G2DrvN: will do 80 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 Oct 29 12:36:27 2023, MaxMem= 1073741824 cpu: 9166.3 elap: 1147.0 (Enter /opt/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 24019 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1073741824 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= 830000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 240 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 237 vectors produced by pass 0 Test12= 9.61D-14 1.00D-09 XBig12= 6.62D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 237 vectors produced by pass 1 Test12= 9.61D-14 1.00D-09 XBig12= 1.23D+02 2.14D+00. 237 vectors produced by pass 2 Test12= 9.61D-14 1.00D-09 XBig12= 8.70D-01 1.30D-01. 237 vectors produced by pass 3 Test12= 9.61D-14 1.00D-09 XBig12= 3.95D-03 3.57D-03. 237 vectors produced by pass 4 Test12= 9.61D-14 1.00D-09 XBig12= 7.18D-06 1.52D-04. 185 vectors produced by pass 5 Test12= 9.61D-14 1.00D-09 XBig12= 7.46D-09 5.47D-06. 15 vectors produced by pass 6 Test12= 9.61D-14 1.00D-09 XBig12= 5.99D-12 1.87D-07. 3 vectors produced by pass 7 Test12= 9.61D-14 1.00D-09 XBig12= 5.19D-15 5.84D-09. 3 vectors produced by pass 8 Test12= 9.61D-14 1.00D-09 XBig12= 4.15D-15 2.48D-09. 3 vectors produced by pass 9 Test12= 9.61D-14 1.00D-09 XBig12= 5.29D-15 2.66D-09. 2 vectors produced by pass 10 Test12= 9.61D-14 1.00D-09 XBig12= 3.73D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1396 with 240 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 502.74 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 Oct 29 13:41:59 2023, MaxMem= 1073741824 cpu: 31422.7 elap: 3932.3 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.08548 -56.08257 -14.36210 -14.35857 -14.35557 Alpha occ. eigenvalues -- -14.35442 -10.30911 -10.30815 -10.24637 -10.24552 Alpha occ. eigenvalues -- -10.23127 -10.22925 -10.22734 -10.22048 -10.21420 Alpha occ. eigenvalues -- -10.21134 -10.20339 -10.20327 -10.20250 -10.20224 Alpha occ. eigenvalues -- -10.20221 -10.20190 -10.20163 -10.20019 -10.20007 Alpha occ. eigenvalues -- -10.19538 -10.19143 -10.19088 -10.18915 -10.18824 Alpha occ. eigenvalues -- -10.18543 -10.18517 -10.18500 -10.18366 -10.18226 Alpha occ. eigenvalues -- -10.17966 -10.17872 -10.17867 -10.17366 -4.17659 Alpha occ. eigenvalues -- -4.17423 -2.72970 -2.72925 -2.72911 -2.72770 Alpha occ. eigenvalues -- -2.72667 -2.72652 -1.00682 -1.00257 -0.92540 Alpha occ. eigenvalues -- -0.91292 -0.88125 -0.85797 -0.85123 -0.83328 Alpha occ. eigenvalues -- -0.82918 -0.79172 -0.78992 -0.78673 -0.77075 Alpha occ. eigenvalues -- -0.76200 -0.75998 -0.75230 -0.73097 -0.70759 Alpha occ. eigenvalues -- -0.70359 -0.69857 -0.69542 -0.68535 -0.68057 Alpha occ. eigenvalues -- -0.67142 -0.67076 -0.65827 -0.65769 -0.65578 Alpha occ. eigenvalues -- -0.64875 -0.63612 -0.62699 -0.61550 -0.59527 Alpha occ. eigenvalues -- -0.58608 -0.58130 -0.56628 -0.54814 -0.53860 Alpha occ. eigenvalues -- -0.53544 -0.52734 -0.51757 -0.51512 -0.50594 Alpha occ. eigenvalues -- -0.49348 -0.48939 -0.48435 -0.48057 -0.47678 Alpha occ. eigenvalues -- -0.47163 -0.45903 -0.45687 -0.45305 -0.44655 Alpha occ. eigenvalues -- -0.44567 -0.44226 -0.43722 -0.43093 -0.42878 Alpha occ. eigenvalues -- -0.42608 -0.42428 -0.42034 -0.41723 -0.41429 Alpha occ. eigenvalues -- -0.41250 -0.41086 -0.40956 -0.40648 -0.40533 Alpha occ. eigenvalues -- -0.40368 -0.39991 -0.39723 -0.39191 -0.38634 Alpha occ. eigenvalues -- -0.38378 -0.38030 -0.37988 -0.37814 -0.37524 Alpha occ. eigenvalues -- -0.37218 -0.36647 -0.36089 -0.35675 -0.35601 Alpha occ. eigenvalues -- -0.35144 -0.35107 -0.34722 -0.34604 -0.34284 Alpha occ. eigenvalues -- -0.33842 -0.33501 -0.33155 -0.32546 -0.30614 Alpha occ. eigenvalues -- -0.30418 -0.29264 -0.27822 -0.27255 -0.27126 Alpha occ. eigenvalues -- -0.27091 -0.26971 -0.26484 -0.26187 -0.25849 Alpha occ. eigenvalues -- -0.25447 -0.25205 -0.24838 -0.24497 -0.24282 Alpha occ. eigenvalues -- -0.23905 -0.23107 -0.22275 Alpha virt. eigenvalues -- -0.06285 -0.04369 -0.03901 -0.02744 -0.01923 Alpha virt. eigenvalues -- -0.01186 -0.00920 -0.00643 -0.00355 0.00586 Alpha virt. eigenvalues -- 0.01590 0.01942 0.02196 0.06038 0.06309 Alpha virt. eigenvalues -- 0.06949 0.07904 0.08348 0.08839 0.09397 Alpha virt. eigenvalues -- 0.09571 0.10075 0.10150 0.10436 0.11056 Alpha virt. eigenvalues -- 0.11787 0.11912 0.12113 0.12313 0.12735 Alpha virt. eigenvalues -- 0.12858 0.13608 0.14001 0.14334 0.14734 Alpha virt. eigenvalues -- 0.14979 0.15353 0.15490 0.15893 0.15923 Alpha virt. eigenvalues -- 0.16097 0.16554 0.16715 0.16808 0.16991 Alpha virt. eigenvalues -- 0.17683 0.17928 0.18050 0.18099 0.18196 Alpha virt. eigenvalues -- 0.18668 0.18836 0.19130 0.19588 0.19883 Alpha virt. eigenvalues -- 0.19942 0.20351 0.21292 0.21563 0.22038 Alpha virt. eigenvalues -- 0.22493 0.22890 0.23283 0.23661 0.24077 Alpha virt. eigenvalues -- 0.24177 0.24265 0.24521 0.24851 0.25335 Alpha virt. eigenvalues -- 0.25676 0.25773 0.26125 0.27038 0.27860 Alpha virt. eigenvalues -- 0.27946 0.28594 0.29579 0.29918 0.30264 Alpha virt. eigenvalues -- 0.31254 0.31608 0.32028 0.32331 0.32878 Alpha virt. eigenvalues -- 0.33245 0.33545 0.34004 0.34566 0.34657 Alpha virt. eigenvalues -- 0.34999 0.35274 0.35868 0.36520 0.37026 Alpha virt. eigenvalues -- 0.37413 0.37523 0.38107 0.39483 0.39794 Alpha virt. eigenvalues -- 0.41258 0.41716 0.42383 0.43394 0.44323 Alpha virt. eigenvalues -- 0.45002 0.45328 0.45626 0.45923 0.46029 Alpha virt. eigenvalues -- 0.46681 0.47040 0.47142 0.48162 0.48524 Alpha virt. eigenvalues -- 0.48920 0.49566 0.49861 0.49918 0.51126 Alpha virt. eigenvalues -- 0.51243 0.51556 0.51860 0.52387 0.52749 Alpha virt. eigenvalues -- 0.53121 0.53753 0.54256 0.54609 0.54994 Alpha virt. eigenvalues -- 0.55261 0.55288 0.55677 0.56006 0.56469 Alpha virt. eigenvalues -- 0.56769 0.57145 0.57708 0.57855 0.58309 Alpha virt. eigenvalues -- 0.58573 0.58640 0.58949 0.59403 0.59596 Alpha virt. eigenvalues -- 0.59652 0.60081 0.60420 0.60534 0.60860 Alpha virt. eigenvalues -- 0.61180 0.61409 0.61463 0.61969 0.62154 Alpha virt. eigenvalues -- 0.62173 0.62856 0.63502 0.63638 0.63782 Alpha virt. eigenvalues -- 0.64117 0.64604 0.64824 0.65201 0.66045 Alpha virt. eigenvalues -- 0.66473 0.66801 0.67001 0.67329 0.67833 Alpha virt. eigenvalues -- 0.68048 0.68605 0.69256 0.69733 0.70183 Alpha virt. eigenvalues -- 0.70658 0.71385 0.71773 0.72529 0.73189 Alpha virt. eigenvalues -- 0.73333 0.73799 0.74217 0.74790 0.74918 Alpha virt. eigenvalues -- 0.75574 0.76038 0.76769 0.77314 0.78044 Alpha virt. eigenvalues -- 0.78995 0.79216 0.79560 0.79867 0.80071 Alpha virt. eigenvalues -- 0.80516 0.81011 0.81047 0.81632 0.81865 Alpha virt. eigenvalues -- 0.82170 0.82527 0.82562 0.83293 0.83878 Alpha virt. eigenvalues -- 0.83949 0.84139 0.85054 0.85191 0.85542 Alpha virt. eigenvalues -- 0.85821 0.86191 0.86480 0.87110 0.87522 Alpha virt. eigenvalues -- 0.88067 0.88260 0.88279 0.88737 0.89086 Alpha virt. eigenvalues -- 0.89390 0.89711 0.89915 0.90797 0.91205 Alpha virt. eigenvalues -- 0.91311 0.92655 0.92747 0.93080 0.93389 Alpha virt. eigenvalues -- 0.94120 0.94990 0.95809 0.96167 0.96332 Alpha virt. eigenvalues -- 0.96837 0.97057 0.97497 0.98158 0.98370 Alpha virt. eigenvalues -- 0.98463 0.99307 0.99719 1.00989 1.01689 Alpha virt. eigenvalues -- 1.02148 1.02868 1.03413 1.03951 1.04409 Alpha virt. eigenvalues -- 1.05082 1.05507 1.06473 1.06846 1.07390 Alpha virt. eigenvalues -- 1.07786 1.08396 1.08684 1.10171 1.10488 Alpha virt. eigenvalues -- 1.10558 1.11594 1.12761 1.12882 1.13650 Alpha virt. eigenvalues -- 1.15770 1.16030 1.16497 1.16983 1.17195 Alpha virt. eigenvalues -- 1.17621 1.18477 1.19866 1.20421 1.20543 Alpha virt. eigenvalues -- 1.21426 1.22370 1.22604 1.22939 1.23975 Alpha virt. eigenvalues -- 1.24534 1.24727 1.26189 1.27323 1.28131 Alpha virt. eigenvalues -- 1.29688 1.30508 1.30839 1.31642 1.32150 Alpha virt. eigenvalues -- 1.32505 1.33014 1.33814 1.34131 1.35030 Alpha virt. eigenvalues -- 1.36056 1.37096 1.37463 1.37632 1.37908 Alpha virt. eigenvalues -- 1.38741 1.38815 1.38903 1.39669 1.39964 Alpha virt. eigenvalues -- 1.40700 1.41707 1.41929 1.42701 1.43086 Alpha virt. eigenvalues -- 1.44453 1.44701 1.45374 1.46014 1.46994 Alpha virt. eigenvalues -- 1.48887 1.49850 1.51920 1.53200 1.54199 Alpha virt. eigenvalues -- 1.55481 1.56118 1.57050 1.57953 1.58207 Alpha virt. eigenvalues -- 1.59787 1.61665 1.62091 1.63352 1.65583 Alpha virt. eigenvalues -- 1.65936 1.67642 1.68221 1.70262 1.71179 Alpha virt. eigenvalues -- 1.71640 1.72178 1.72942 1.73092 1.73528 Alpha virt. eigenvalues -- 1.74398 1.75846 1.76126 1.76569 1.76841 Alpha virt. eigenvalues -- 1.77199 1.77316 1.77808 1.78039 1.78704 Alpha virt. eigenvalues -- 1.79792 1.80251 1.81228 1.81396 1.82595 Alpha virt. eigenvalues -- 1.82622 1.83330 1.83795 1.84284 1.84706 Alpha virt. eigenvalues -- 1.85424 1.85729 1.85991 1.86973 1.87236 Alpha virt. eigenvalues -- 1.88135 1.88387 1.88740 1.89041 1.89781 Alpha virt. eigenvalues -- 1.90593 1.91058 1.91251 1.91573 1.92394 Alpha virt. eigenvalues -- 1.93266 1.93819 1.95399 1.95509 1.96605 Alpha virt. eigenvalues -- 1.97610 1.97828 1.98211 1.98501 1.98666 Alpha virt. eigenvalues -- 1.99301 1.99706 2.00034 2.00398 2.01098 Alpha virt. eigenvalues -- 2.01290 2.01640 2.02133 2.02613 2.02857 Alpha virt. eigenvalues -- 2.03290 2.03849 2.04062 2.04670 2.04992 Alpha virt. eigenvalues -- 2.05226 2.05422 2.06012 2.06627 2.07892 Alpha virt. eigenvalues -- 2.08118 2.08409 2.08866 2.09261 2.09405 Alpha virt. eigenvalues -- 2.10289 2.10913 2.11313 2.11771 2.12286 Alpha virt. eigenvalues -- 2.12479 2.13009 2.13884 2.14078 2.14170 Alpha virt. eigenvalues -- 2.15064 2.15418 2.15911 2.16290 2.16876 Alpha virt. eigenvalues -- 2.17093 2.18135 2.18314 2.18744 2.19297 Alpha virt. eigenvalues -- 2.19839 2.20241 2.20639 2.21489 2.23307 Alpha virt. eigenvalues -- 2.24156 2.25052 2.25863 2.26713 2.27428 Alpha virt. eigenvalues -- 2.27502 2.28285 2.28926 2.29142 2.29480 Alpha virt. eigenvalues -- 2.30151 2.30322 2.31406 2.32212 2.32843 Alpha virt. eigenvalues -- 2.33360 2.34577 2.34862 2.35136 2.36621 Alpha virt. eigenvalues -- 2.37095 2.37299 2.37784 2.38172 2.38469 Alpha virt. eigenvalues -- 2.38839 2.39193 2.39567 2.40869 2.40987 Alpha virt. eigenvalues -- 2.41682 2.42436 2.42836 2.43033 2.43532 Alpha virt. eigenvalues -- 2.43853 2.44142 2.45111 2.46031 2.46279 Alpha virt. eigenvalues -- 2.46417 2.48455 2.49447 2.50119 2.51232 Alpha virt. eigenvalues -- 2.52150 2.53031 2.53350 2.53907 2.54641 Alpha virt. eigenvalues -- 2.55085 2.55756 2.56160 2.56483 2.56931 Alpha virt. eigenvalues -- 2.57402 2.57991 2.58190 2.58860 2.59243 Alpha virt. eigenvalues -- 2.59905 2.60332 2.61504 2.62031 2.62197 Alpha virt. eigenvalues -- 2.62770 2.64007 2.64603 2.64823 2.65492 Alpha virt. eigenvalues -- 2.65781 2.66808 2.67848 2.68297 2.69045 Alpha virt. eigenvalues -- 2.69563 2.70287 2.70744 2.71185 2.71484 Alpha virt. eigenvalues -- 2.71659 2.71986 2.72886 2.72933 2.73213 Alpha virt. eigenvalues -- 2.73299 2.74623 2.76003 2.77534 2.79855 Alpha virt. eigenvalues -- 2.80029 2.80772 2.80828 2.81294 2.81860 Alpha virt. eigenvalues -- 2.82275 2.84011 2.84731 2.84984 2.85691 Alpha virt. eigenvalues -- 2.86703 2.86929 2.87310 2.88325 2.89056 Alpha virt. eigenvalues -- 2.89506 2.89948 2.90686 2.91753 2.93022 Alpha virt. eigenvalues -- 2.94599 2.95618 2.96952 2.98740 2.99740 Alpha virt. eigenvalues -- 3.01239 3.04640 3.05796 3.07093 3.07622 Alpha virt. eigenvalues -- 3.08300 3.11584 3.14220 3.16576 3.17907 Alpha virt. eigenvalues -- 3.18502 3.18687 3.20789 3.21200 3.21911 Alpha virt. eigenvalues -- 3.22171 3.22662 3.22993 3.23457 3.23548 Alpha virt. eigenvalues -- 3.24758 3.26326 3.26817 3.27169 3.28993 Alpha virt. eigenvalues -- 3.29818 3.31226 3.32592 3.35021 3.36363 Alpha virt. eigenvalues -- 3.39676 3.39930 3.40421 3.41434 3.42876 Alpha virt. eigenvalues -- 3.44001 3.44159 3.44773 3.44881 3.45652 Alpha virt. eigenvalues -- 3.46177 3.46503 3.46926 3.47383 3.48469 Alpha virt. eigenvalues -- 3.49458 3.51012 3.53062 3.53510 3.55072 Alpha virt. eigenvalues -- 3.78399 3.81760 3.82228 3.83978 11.67393 Alpha virt. eigenvalues -- 11.98850 12.16194 12.25791 Condensed to atoms (all electrons): Mulliken charges: 1 1 Al 0.541999 2 Al 0.568904 3 C 0.147096 4 C -0.093336 5 H 0.109145 6 C -0.099458 7 H 0.100465 8 C -0.125589 9 H 0.093363 10 C 0.061946 11 C -0.123488 12 H 0.092990 13 C -0.102715 14 H 0.101602 15 C -0.084022 16 H 0.102193 17 C 0.128316 18 C 0.137161 19 C 0.497885 20 C -0.013696 21 C -0.308660 22 H 0.125483 23 H 0.122178 24 H 0.104527 25 C -0.305028 26 H 0.112057 27 H 0.120381 28 H 0.105586 29 C -0.311973 30 H 0.116592 31 H 0.131039 32 H 0.104263 33 C 0.105148 34 C 0.132862 35 C -0.147662 36 H 0.083617 37 C -0.065016 38 H 0.088916 39 C -0.140750 40 H 0.085593 41 C 0.142912 42 C -0.370209 43 H 0.111083 44 H 0.107129 45 H 0.148030 46 C -0.369979 47 H 0.122998 48 H 0.119221 49 H 0.138767 50 C 0.490826 51 I -0.258699 52 I -0.243847 53 I -0.259521 54 I -0.254641 55 N -0.592263 56 N -0.587080 57 N -0.557430 58 N -0.571940 59 C -0.372747 60 H 0.153217 61 H 0.150908 62 H 0.167032 63 C 0.129396 64 C 0.132006 65 C -0.369103 66 C -0.141460 67 H 0.082930 68 C -0.064423 69 H 0.087156 70 C -0.142075 71 H 0.081398 72 C 0.139612 73 C -0.385836 74 H 0.115688 75 H 0.123963 76 H 0.125892 77 H 0.107369 78 H 0.129027 79 H 0.134780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541999 2 Al 0.568904 3 C 0.147096 4 C 0.015810 6 C 0.001007 8 C -0.032226 10 C 0.061946 11 C -0.030498 13 C -0.001113 15 C 0.018172 17 C 0.128316 18 C 0.137161 19 C 0.497885 20 C -0.013696 21 C 0.043527 25 C 0.032997 29 C 0.039920 33 C 0.105148 34 C 0.132862 35 C -0.064045 37 C 0.023899 39 C -0.055157 41 C 0.142912 42 C -0.003968 46 C 0.011008 50 C 0.490826 51 I -0.258699 52 I -0.243847 53 I -0.259521 54 I -0.254641 55 N -0.592263 56 N -0.587080 57 N -0.557430 58 N -0.571940 59 C 0.098409 63 C 0.129396 64 C 0.132006 65 C 0.002073 66 C -0.058530 68 C 0.022733 70 C -0.060677 72 C 0.139612 73 C -0.020293 APT charges: 1 1 Al 1.548796 2 Al 1.604140 3 C 0.384202 4 C -0.107480 5 H 0.035115 6 C 0.019757 7 H 0.023084 8 C -0.032453 9 H 0.016757 10 C -0.001769 11 C -0.033029 12 H 0.017241 13 C 0.016109 14 H 0.019562 15 C -0.115975 16 H 0.068654 17 C 0.418060 18 C -0.052909 19 C 0.972614 20 C 0.058219 21 C 0.018034 22 H 0.033567 23 H 0.001322 24 H -0.023900 25 C 0.026352 26 H -0.017929 27 H 0.000726 28 H 0.010959 29 C 0.026556 30 H -0.004927 31 H 0.010574 32 H -0.023350 33 C 0.320753 34 C 0.009502 35 C -0.060682 36 H 0.008658 37 C 0.014370 38 H 0.008145 39 C -0.063842 40 H 0.014092 41 C 0.015217 42 C 0.058622 43 H -0.013075 44 H -0.022421 45 H 0.007586 46 C 0.017676 47 H -0.001966 48 H -0.005182 49 H 0.004483 50 C 0.950909 51 I -0.532334 52 I -0.492019 53 I -0.543421 54 I -0.558270 55 N -1.131112 56 N -1.070097 57 N -1.164291 58 N -1.022520 59 C -0.079578 60 H 0.040781 61 H 0.018283 62 H 0.060810 63 C 0.311300 64 C 0.034091 65 C 0.035839 66 C -0.066330 67 H 0.016718 68 C 0.003938 69 H 0.008911 70 C -0.046074 71 H 0.007171 72 C -0.013101 73 C 0.051321 74 H -0.018943 75 H -0.011111 76 H 0.003803 77 H -0.007661 78 H -0.000431 79 H -0.015198 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.548796 2 Al 1.604140 3 C 0.384202 4 C -0.072365 6 C 0.042842 8 C -0.015696 10 C -0.001769 11 C -0.015788 13 C 0.035672 15 C -0.047321 17 C 0.418060 18 C -0.052909 19 C 0.972614 20 C 0.058219 21 C 0.029023 25 C 0.020109 29 C 0.008852 33 C 0.320753 34 C 0.009502 35 C -0.052024 37 C 0.022515 39 C -0.049750 41 C 0.015217 42 C 0.030712 46 C 0.015010 50 C 0.950909 51 I -0.532334 52 I -0.492019 53 I -0.543421 54 I -0.558270 55 N -1.131112 56 N -1.070097 57 N -1.164291 58 N -1.022520 59 C 0.040297 63 C 0.311300 64 C 0.034091 65 C 0.012549 66 C -0.049612 68 C 0.012849 70 C -0.038902 72 C -0.013101 73 C 0.025070 Electronic spatial extent (au): = 22644.7719 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5762 Y= 2.9527 Z= 0.5518 Tot= 3.9573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -336.3135 YY= -297.9688 ZZ= -326.4469 XY= -3.9254 XZ= -36.5779 YZ= -5.5003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0705 YY= 22.2742 ZZ= -6.2038 XY= -3.9254 XZ= -36.5779 YZ= -5.5003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3252 YYY= -28.2120 ZZZ= -50.2878 XYY= 56.5178 XXY= -27.9430 XXZ= -6.4049 XZZ= 72.2752 YZZ= -48.6716 YYZ= -20.4317 XYZ= 17.2570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18182.2075 YYYY= -10693.6151 ZZZZ= -8462.0101 XXXY= 219.6797 XXXZ= 894.3944 YYYX= 60.4740 YYYZ= -164.7391 ZZZX= 1169.4400 ZZZY= 85.4767 XXYY= -4794.5167 XXZZ= -4394.7929 YYZZ= -3294.4143 XXYZ= -55.4145 YYXZ= 294.2991 ZZXY= 50.4089 N-N= 5.608380839563D+03 E-N=-1.593239178480D+04 KE= 1.984618845986D+03 Exact polarizability: 540.739 -0.622 551.854 -65.491 -34.369 415.615 Approx polarizability: 826.309 -13.427 850.428 -82.620 -77.598 623.936 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Oct 29 13:42:00 2023, MaxMem= 1073741824 cpu: 5.1 elap: 0.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39903 NPrTT= 209183 LenC2= 30027 LenP2D= 87658. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Oct 29 13:42:06 2023, MaxMem= 1073741824 cpu: 45.0 elap: 5.7 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 29 13:42:06 2023, MaxMem= 1073741824 cpu: 0.2 elap: 0.0 (Enter /opt/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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Sun Oct 29 14:10:56 2023, MaxMem= 1073741824 cpu: 13824.4 elap: 1729.7 (Enter /opt/g16/l716.exe) Dipole =-1.01355057D+00 1.16169388D+00 2.17093672D-01 Polarizability= 5.40739359D+02-6.21745475D-01 5.51853776D+02 -6.54907018D+01-3.43686411D+01 4.15615353D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.7420 -1.5489 -0.0013 -0.0011 -0.0009 1.1209 Low frequencies --- 12.9467 17.1273 24.2663 Diagonal vibrational polarizability: 125.9125850 105.6337708 85.9040916 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 -- 12.9101 17.1073 24.2596 Red. masses -- 10.5791 9.2899 13.0904 Frc consts -- 0.0010 0.0016 0.0045 IR Inten -- 0.3661 0.5320 0.1535 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 -0.01 0.01 0.01 0.01 0.03 0.03 -0.01 0.05 2 13 0.01 0.02 -0.00 -0.01 0.01 -0.02 -0.03 -0.01 -0.04 3 6 -0.01 -0.00 0.03 -0.00 -0.02 0.07 -0.00 0.01 0.00 4 6 -0.02 -0.02 0.01 -0.00 -0.01 0.14 -0.01 0.01 -0.01 5 1 -0.02 -0.04 -0.01 0.01 -0.01 0.18 -0.00 0.00 -0.00 6 6 -0.04 -0.02 0.03 -0.01 -0.01 0.15 -0.01 0.00 -0.02 7 1 -0.05 -0.03 0.02 -0.00 -0.00 0.21 -0.01 -0.00 -0.03 8 6 -0.05 0.01 0.07 -0.02 -0.02 0.07 -0.01 0.01 -0.02 9 1 -0.06 0.01 0.09 -0.02 -0.02 0.07 -0.01 0.00 -0.03 10 6 -0.03 0.03 0.09 -0.02 -0.03 -0.01 -0.01 0.01 -0.02 11 6 -0.04 0.05 0.15 -0.04 -0.04 -0.11 -0.01 0.01 -0.02 12 1 -0.05 0.06 0.17 -0.04 -0.05 -0.12 -0.01 0.01 -0.03 13 6 -0.03 0.08 0.17 -0.04 -0.06 -0.21 -0.01 0.01 -0.02 14 1 -0.03 0.10 0.22 -0.05 -0.07 -0.30 -0.01 0.01 -0.02 15 6 -0.01 0.07 0.14 -0.04 -0.06 -0.19 -0.01 0.01 -0.02 16 1 -0.00 0.08 0.15 -0.04 -0.06 -0.25 -0.01 0.01 -0.02 17 6 -0.01 0.04 0.08 -0.02 -0.04 -0.08 -0.01 0.01 -0.01 18 6 -0.02 0.02 0.06 -0.02 -0.03 0.00 -0.01 0.01 -0.01 19 6 -0.02 -0.01 0.01 -0.01 -0.03 0.05 0.00 0.04 0.03 20 6 -0.05 -0.01 0.01 -0.01 -0.06 0.06 0.01 0.06 0.02 21 6 -0.02 -0.01 0.01 0.03 -0.09 0.03 -0.02 0.07 0.04 22 1 0.02 0.03 0.01 0.04 -0.06 -0.00 -0.04 0.05 0.05 23 1 0.01 -0.05 -0.01 0.05 -0.11 0.01 -0.04 0.10 0.05 24 1 -0.05 -0.01 0.01 0.02 -0.11 0.04 -0.01 0.08 0.03 25 6 -0.08 -0.06 0.00 -0.02 -0.10 0.10 0.02 0.09 0.01 26 1 -0.10 -0.05 0.01 -0.02 -0.13 0.12 0.03 0.10 0.00 27 1 -0.05 -0.09 -0.00 -0.00 -0.12 0.09 0.01 0.11 0.02 28 1 -0.10 -0.06 0.00 -0.05 -0.08 0.13 0.04 0.09 -0.00 29 6 -0.08 0.03 0.03 -0.03 -0.04 0.07 0.03 0.03 0.01 30 1 -0.10 0.03 0.04 -0.05 -0.03 0.09 0.05 0.03 -0.01 31 1 -0.06 0.06 0.04 -0.02 -0.02 0.06 0.02 0.01 0.02 32 1 -0.10 0.03 0.03 -0.02 -0.06 0.08 0.03 0.05 0.00 33 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.01 -0.01 0.05 0.06 34 6 -0.03 -0.03 -0.07 -0.04 -0.02 -0.04 -0.00 0.08 0.05 35 6 -0.04 -0.04 -0.10 -0.06 -0.03 -0.08 -0.02 0.11 0.07 36 1 -0.05 -0.06 -0.14 -0.06 -0.03 -0.10 -0.02 0.13 0.07 37 6 -0.05 -0.04 -0.08 -0.08 -0.05 -0.09 -0.04 0.11 0.10 38 1 -0.06 -0.05 -0.10 -0.10 -0.06 -0.12 -0.05 0.14 0.12 39 6 -0.04 -0.02 -0.03 -0.08 -0.05 -0.06 -0.04 0.09 0.10 40 1 -0.05 -0.01 -0.02 -0.10 -0.06 -0.07 -0.06 0.09 0.12 41 6 -0.03 -0.01 -0.00 -0.06 -0.04 -0.02 -0.03 0.05 0.08 42 6 -0.01 -0.04 -0.09 -0.01 0.01 -0.03 0.02 0.07 0.02 43 1 -0.05 -0.02 -0.03 -0.04 0.01 0.07 0.01 0.08 0.05 44 1 -0.04 -0.08 -0.16 -0.04 -0.04 -0.09 0.00 0.07 -0.02 45 1 0.06 -0.01 -0.10 0.07 0.07 -0.04 0.07 0.08 0.02 46 6 -0.02 0.01 0.05 -0.05 -0.04 0.01 -0.03 0.02 0.08 47 1 -0.04 0.06 0.07 -0.07 -0.01 0.03 -0.03 0.05 0.09 48 1 -0.02 0.01 0.03 -0.05 -0.06 -0.00 -0.02 0.00 0.06 49 1 0.02 -0.01 0.09 -0.04 -0.06 0.04 -0.05 0.00 0.11 50 6 -0.05 0.04 0.04 0.00 -0.05 -0.03 -0.01 0.02 -0.04 51 53 0.11 -0.00 -0.06 0.10 0.09 -0.01 0.10 -0.04 -0.03 52 53 -0.00 -0.05 0.06 -0.03 -0.02 0.04 0.03 -0.04 0.12 53 53 0.03 0.08 0.03 0.02 -0.01 -0.02 -0.09 -0.11 -0.09 54 53 0.03 -0.07 -0.09 -0.03 0.10 -0.02 -0.03 0.02 0.05 55 7 0.00 -0.01 0.02 0.01 -0.02 0.06 0.01 0.02 0.03 56 7 -0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.00 0.03 0.05 57 7 0.01 0.04 0.04 -0.02 -0.03 -0.05 -0.01 0.01 -0.03 58 7 -0.05 0.03 0.01 0.01 -0.03 -0.01 0.00 0.02 -0.06 59 6 -0.10 0.06 0.06 0.01 -0.08 -0.04 -0.05 0.03 -0.03 60 1 -0.11 0.06 0.04 0.02 -0.10 -0.06 -0.08 0.05 -0.03 61 1 -0.09 0.07 0.10 0.01 -0.07 -0.06 -0.05 0.01 0.00 62 1 -0.12 0.06 0.05 0.01 -0.09 -0.02 -0.04 0.03 -0.04 63 6 -0.08 0.03 -0.00 0.01 -0.05 0.02 0.01 0.05 -0.10 64 6 -0.04 0.03 0.02 -0.01 -0.04 0.03 0.06 0.03 -0.12 65 6 0.03 0.04 0.06 -0.03 -0.01 0.03 0.12 -0.04 -0.10 66 6 -0.07 0.03 0.01 -0.01 -0.06 0.05 0.06 0.06 -0.17 67 1 -0.05 0.03 0.03 -0.02 -0.05 0.07 0.09 0.04 -0.19 68 6 -0.14 0.03 -0.02 0.01 -0.08 0.06 0.02 0.11 -0.18 69 1 -0.16 0.03 -0.03 0.01 -0.10 0.08 0.02 0.13 -0.22 70 6 -0.17 0.03 -0.05 0.03 -0.09 0.04 -0.02 0.13 -0.15 71 1 -0.21 0.03 -0.08 0.04 -0.11 0.05 -0.04 0.17 -0.16 72 6 -0.14 0.03 -0.04 0.03 -0.08 0.02 -0.02 0.10 -0.11 73 6 -0.16 0.03 -0.07 0.03 -0.09 0.00 -0.04 0.12 -0.07 74 1 -0.18 0.02 -0.05 0.04 -0.10 -0.01 -0.06 0.14 -0.05 75 1 -0.17 0.03 -0.10 0.04 -0.10 0.01 -0.05 0.15 -0.09 76 1 -0.13 0.04 -0.08 0.04 -0.08 -0.01 -0.04 0.10 -0.05 77 1 0.06 0.02 0.10 -0.05 -0.00 0.03 0.15 -0.05 -0.12 78 1 0.02 0.02 0.08 -0.01 0.01 0.01 0.11 -0.07 -0.04 79 1 0.07 0.07 0.02 -0.04 -0.03 0.03 0.15 -0.05 -0.13 4 5 6 A A A Frequencies -- 28.5546 34.2260 37.1145 Red. masses -- 9.5712 7.7441 7.9060 Frc consts -- 0.0046 0.0053 0.0064 IR Inten -- 0.1195 0.1321 0.2343 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.05 0.01 -0.01 2 13 0.05 0.02 0.03 -0.01 -0.00 -0.02 -0.01 0.00 0.01 3 6 0.00 -0.03 -0.03 -0.01 -0.01 0.04 -0.02 0.01 -0.02 4 6 -0.01 -0.05 -0.04 -0.01 -0.02 0.06 -0.02 0.01 -0.02 5 1 -0.00 -0.06 -0.06 -0.01 -0.02 0.06 -0.02 0.01 -0.02 6 6 -0.03 -0.05 -0.04 -0.02 -0.01 0.09 -0.02 0.01 -0.03 7 1 -0.04 -0.06 -0.06 -0.02 -0.01 0.11 -0.02 0.01 -0.04 8 6 -0.03 -0.03 -0.01 -0.02 -0.00 0.09 -0.02 0.00 -0.03 9 1 -0.05 -0.02 -0.01 -0.03 -0.00 0.11 -0.01 0.00 -0.04 10 6 -0.02 -0.00 0.02 -0.02 -0.00 0.05 -0.02 0.00 -0.01 11 6 -0.03 0.02 0.07 -0.03 0.00 0.04 -0.01 0.00 0.00 12 1 -0.04 0.02 0.07 -0.03 0.01 0.06 -0.01 -0.00 -0.00 13 6 -0.01 0.05 0.11 -0.03 0.01 0.00 -0.01 0.00 0.03 14 1 -0.02 0.07 0.15 -0.03 0.01 -0.01 -0.01 0.00 0.04 15 6 0.01 0.05 0.10 -0.02 0.00 -0.02 -0.02 0.00 0.04 16 1 0.02 0.07 0.13 -0.02 0.00 -0.04 -0.02 0.00 0.06 17 6 0.01 0.02 0.05 -0.01 -0.00 -0.01 -0.02 0.00 0.02 18 6 -0.00 -0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.01 19 6 0.02 -0.03 -0.03 -0.02 -0.02 0.02 -0.02 0.01 -0.01 20 6 0.06 -0.04 -0.03 -0.02 -0.04 0.03 0.00 0.01 -0.01 21 6 0.08 -0.05 -0.04 -0.00 -0.06 0.00 0.02 0.01 -0.01 22 1 0.07 -0.05 -0.07 -0.01 -0.06 -0.03 0.03 0.02 -0.02 23 1 0.08 -0.05 -0.03 -0.01 -0.06 0.00 0.03 0.00 -0.01 24 1 0.11 -0.06 -0.04 0.02 -0.08 0.01 0.02 0.01 -0.01 25 6 0.08 -0.02 0.01 -0.01 -0.04 0.06 0.01 0.01 0.01 26 1 0.12 -0.01 0.00 0.00 -0.06 0.06 0.02 0.02 0.00 27 1 0.07 -0.01 0.05 -0.01 -0.05 0.07 0.01 0.01 0.02 28 1 0.07 -0.02 0.01 -0.03 -0.04 0.07 -0.00 0.01 0.00 29 6 0.08 -0.05 -0.05 -0.02 -0.03 0.04 0.01 0.01 -0.02 30 1 0.07 -0.04 -0.04 -0.03 -0.02 0.05 0.00 0.01 -0.02 31 1 0.06 -0.06 -0.08 -0.02 -0.02 0.02 0.00 0.00 -0.04 32 1 0.11 -0.07 -0.05 -0.01 -0.05 0.04 0.02 0.01 -0.03 33 6 -0.05 0.04 -0.01 -0.08 0.03 -0.00 -0.03 0.02 0.00 34 6 -0.04 0.12 0.01 -0.07 0.11 -0.00 -0.03 0.01 0.00 35 6 -0.08 0.17 0.03 -0.12 0.16 -0.00 -0.02 0.00 0.00 36 1 -0.07 0.23 0.04 -0.11 0.22 0.01 -0.02 -0.00 0.00 37 6 -0.13 0.14 0.03 -0.18 0.12 -0.01 -0.02 0.01 -0.00 38 1 -0.16 0.18 0.05 -0.22 0.15 -0.01 -0.01 0.00 -0.01 39 6 -0.14 0.06 0.01 -0.19 0.03 -0.01 -0.01 0.02 -0.00 40 1 -0.18 0.04 0.02 -0.25 0.00 -0.02 -0.01 0.02 -0.00 41 6 -0.10 0.01 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 42 6 0.02 0.15 0.00 -0.01 0.15 0.00 -0.03 0.01 0.01 43 1 0.06 0.13 0.01 0.08 0.11 -0.05 -0.07 0.03 0.07 44 1 0.02 0.20 0.00 0.02 0.25 0.05 -0.05 -0.03 -0.03 45 1 0.01 0.15 0.00 -0.08 0.12 0.01 0.02 0.05 -0.00 46 6 -0.12 -0.07 -0.03 -0.16 -0.09 -0.02 -0.02 0.03 0.01 47 1 -0.14 -0.15 -0.04 -0.19 -0.20 -0.03 -0.01 0.10 0.02 48 1 -0.07 -0.08 0.02 -0.10 -0.09 0.06 -0.03 0.01 -0.05 49 1 -0.17 -0.04 -0.07 -0.20 -0.05 -0.09 -0.01 -0.01 0.06 50 6 0.01 0.02 0.05 0.01 0.00 -0.03 -0.03 -0.00 0.03 51 53 -0.02 -0.05 -0.04 -0.03 -0.05 0.03 -0.01 0.03 -0.04 52 53 -0.04 -0.04 -0.03 0.10 0.04 -0.01 -0.10 -0.03 0.04 53 53 0.11 -0.07 0.01 -0.02 0.02 -0.02 0.05 -0.03 0.02 54 53 0.03 0.10 0.02 0.00 -0.04 -0.07 0.01 -0.04 -0.05 55 7 0.01 -0.03 -0.04 -0.00 -0.02 0.03 -0.03 0.01 -0.02 56 7 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 -0.04 0.02 -0.00 57 7 0.03 0.02 0.05 -0.01 -0.00 -0.02 -0.02 0.00 0.03 58 7 0.02 0.02 0.04 0.01 0.00 -0.02 -0.03 0.00 0.03 59 6 -0.01 0.01 0.06 0.03 0.01 -0.03 -0.03 -0.01 0.03 60 1 -0.02 0.01 0.05 0.04 0.02 -0.02 -0.05 0.00 0.03 61 1 -0.01 0.02 0.07 0.03 0.01 -0.05 -0.04 -0.04 0.03 62 1 -0.03 0.01 0.07 0.05 0.02 -0.05 -0.01 -0.02 0.03 63 6 -0.03 0.01 0.03 0.04 -0.00 -0.00 0.06 0.03 0.02 64 6 -0.08 0.02 0.01 0.07 -0.00 0.02 0.10 0.01 -0.01 65 6 -0.08 0.03 0.01 0.06 0.01 0.02 0.02 -0.03 -0.05 66 6 -0.12 0.02 -0.00 0.11 -0.01 0.05 0.24 0.03 0.01 67 1 -0.16 0.03 -0.02 0.14 -0.01 0.07 0.28 0.01 -0.01 68 6 -0.13 0.01 -0.01 0.13 -0.02 0.06 0.32 0.08 0.07 69 1 -0.17 0.01 -0.02 0.16 -0.03 0.08 0.44 0.10 0.09 70 6 -0.08 0.00 0.01 0.09 -0.02 0.03 0.26 0.11 0.09 71 1 -0.09 -0.01 0.00 0.10 -0.02 0.04 0.31 0.15 0.13 72 6 -0.03 0.00 0.02 0.05 -0.01 0.00 0.12 0.09 0.07 73 6 -0.00 -0.01 0.03 0.02 -0.00 -0.02 0.04 0.13 0.09 74 1 -0.01 0.02 0.05 0.01 -0.03 -0.04 0.02 0.08 0.07 75 1 -0.02 -0.03 0.01 0.03 0.01 -0.01 0.06 0.20 0.12 76 1 0.03 -0.02 0.04 -0.00 0.02 -0.03 -0.04 0.14 0.09 77 1 -0.15 0.06 -0.01 0.10 -0.01 0.04 0.05 -0.05 -0.10 78 1 -0.03 0.07 0.03 0.03 -0.02 -0.00 -0.02 -0.06 -0.09 79 1 -0.08 -0.04 0.01 0.05 0.05 0.03 -0.03 -0.02 -0.01 7 8 9 A A A Frequencies -- 41.0006 45.0365 49.8719 Red. masses -- 8.2120 20.1688 6.6491 Frc consts -- 0.0081 0.0241 0.0097 IR Inten -- 0.3055 0.3291 0.4120 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 0.04 0.01 0.03 -0.04 0.01 -0.01 0.01 -0.01 2 13 0.02 -0.01 0.01 0.12 0.03 -0.05 0.01 -0.01 -0.04 3 6 0.01 0.04 -0.01 0.07 -0.05 0.01 0.02 0.02 -0.00 4 6 0.03 0.06 -0.03 0.06 -0.06 0.03 0.03 0.03 -0.00 5 1 0.02 0.07 -0.03 0.07 -0.07 0.03 0.02 0.03 -0.06 6 6 0.05 0.05 -0.05 0.04 -0.05 0.06 0.06 0.05 0.10 7 1 0.06 0.07 -0.06 0.03 -0.07 0.08 0.06 0.06 0.11 8 6 0.06 0.03 -0.05 0.03 -0.03 0.06 0.07 0.06 0.20 9 1 0.08 0.02 -0.07 0.01 -0.03 0.09 0.10 0.07 0.29 10 6 0.05 0.01 -0.04 0.03 -0.02 0.03 0.06 0.04 0.17 11 6 0.06 -0.02 -0.05 0.02 0.01 0.04 0.08 0.04 0.25 12 1 0.08 -0.02 -0.06 -0.00 0.01 0.06 0.10 0.06 0.35 13 6 0.05 -0.04 -0.04 0.03 0.04 0.01 0.07 0.02 0.20 14 1 0.06 -0.06 -0.04 0.02 0.06 0.01 0.08 0.02 0.26 15 6 0.03 -0.03 -0.01 0.06 0.03 -0.02 0.04 -0.01 0.08 16 1 0.02 -0.05 -0.01 0.07 0.05 -0.04 0.03 -0.02 0.04 17 6 0.02 -0.01 0.00 0.07 0.01 -0.03 0.02 -0.01 0.02 18 6 0.03 0.01 -0.01 0.06 -0.02 0.00 0.03 0.01 0.05 19 6 -0.02 0.05 0.00 0.05 -0.03 0.00 -0.01 0.02 -0.02 20 6 -0.01 0.04 -0.00 0.02 -0.02 0.00 -0.03 0.04 -0.03 21 6 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-0.05 -0.07 -0.19 -0.13 -0.05 -0.12 0.05 0.03 0.03 40 1 -0.05 -0.09 -0.23 -0.17 -0.08 -0.14 0.07 0.05 0.05 41 6 -0.03 0.01 -0.07 -0.07 -0.04 -0.04 0.03 0.04 0.02 42 6 -0.05 0.01 -0.05 0.03 0.08 -0.04 -0.02 -0.05 -0.04 43 1 -0.04 0.01 -0.00 0.14 0.03 -0.14 -0.03 -0.04 -0.07 44 1 -0.05 0.00 -0.04 0.08 0.21 0.06 -0.02 -0.05 -0.03 45 1 -0.05 0.07 -0.06 -0.11 0.04 -0.02 -0.02 -0.08 -0.03 46 6 -0.01 0.08 0.03 -0.07 -0.07 0.01 0.04 0.06 0.03 47 1 -0.03 0.28 0.09 -0.11 -0.05 0.03 0.05 0.11 0.03 48 1 -0.05 0.04 -0.09 -0.04 -0.09 0.01 0.02 0.06 -0.00 49 1 0.08 -0.02 0.19 -0.06 -0.09 0.04 0.06 0.04 0.06 50 6 0.01 -0.01 0.01 0.08 0.00 -0.04 0.01 -0.02 -0.04 51 53 -0.08 -0.03 0.02 -0.04 -0.01 0.10 -0.02 -0.02 -0.02 52 53 0.03 0.03 0.11 -0.14 -0.13 0.00 -0.02 -0.01 0.02 53 53 0.05 -0.04 0.00 -0.08 0.16 -0.08 -0.03 -0.02 -0.06 54 53 0.01 0.02 0.00 0.14 -0.00 0.11 -0.01 0.06 -0.03 55 7 -0.01 0.04 -0.00 0.08 -0.05 0.01 -0.00 0.01 -0.02 56 7 -0.04 0.06 0.00 0.03 -0.02 0.00 -0.00 0.02 -0.01 57 7 0.00 -0.01 0.01 0.11 0.01 -0.06 0.01 -0.02 -0.04 58 7 0.02 -0.01 0.00 0.12 0.02 -0.05 0.02 -0.02 -0.04 59 6 0.00 -0.01 0.01 0.01 -0.05 -0.02 0.02 -0.02 -0.04 60 1 0.01 -0.01 0.01 -0.03 -0.06 -0.08 0.03 -0.03 -0.05 61 1 0.01 -0.00 0.02 0.01 -0.05 0.02 0.03 -0.00 -0.05 62 1 -0.00 -0.01 0.01 -0.01 -0.07 0.01 0.01 -0.02 -0.04 63 6 0.01 -0.00 -0.00 0.09 0.02 -0.07 0.01 -0.04 -0.00 64 6 0.02 -0.01 -0.00 0.05 0.02 -0.09 -0.00 -0.03 0.03 65 6 0.06 -0.02 0.02 0.04 0.03 -0.09 -0.04 0.01 0.02 66 6 -0.01 -0.00 -0.02 0.02 0.03 -0.11 0.03 -0.06 0.08 67 1 -0.01 -0.00 -0.02 -0.00 0.03 -0.13 0.02 -0.05 0.12 68 6 -0.05 0.00 -0.04 0.03 0.03 -0.10 0.06 -0.10 0.10 69 1 -0.07 0.01 -0.06 0.01 0.04 -0.12 0.09 -0.13 0.14 70 6 -0.05 0.01 -0.04 0.06 0.03 -0.09 0.06 -0.12 0.06 71 1 -0.07 0.01 -0.05 0.06 0.03 -0.09 0.09 -0.15 0.07 72 6 -0.02 0.00 -0.02 0.08 0.02 -0.07 0.04 -0.09 0.00 73 6 -0.02 -0.00 -0.02 0.09 0.03 -0.05 0.03 -0.10 -0.04 74 1 -0.02 0.00 -0.02 0.07 0.07 -0.00 0.01 -0.11 -0.03 75 1 -0.02 -0.01 -0.02 0.07 0.02 -0.10 0.02 -0.11 -0.06 76 1 -0.01 -0.00 -0.02 0.14 -0.00 -0.03 0.05 -0.08 -0.05 77 1 0.07 -0.02 0.02 0.07 0.02 -0.07 -0.09 0.04 0.01 78 1 0.06 -0.02 0.05 0.01 0.01 -0.12 -0.00 0.05 0.00 79 1 0.09 -0.02 -0.01 0.02 0.08 -0.08 -0.05 -0.03 0.03 10 11 12 A A A Frequencies -- 54.1153 57.8608 62.0621 Red. masses -- 4.1394 7.9358 9.8676 Frc consts -- 0.0071 0.0157 0.0224 IR Inten -- 0.3481 0.1939 0.2493 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.01 -0.01 0.08 -0.02 0.03 -0.08 0.03 0.00 2 13 -0.03 0.01 0.00 0.01 0.05 0.01 0.06 0.06 -0.04 3 6 0.00 0.02 -0.00 0.01 0.01 -0.01 -0.05 -0.02 0.01 4 6 0.00 0.01 0.01 -0.01 -0.03 -0.05 -0.07 -0.04 0.02 5 1 0.00 0.01 0.00 0.01 -0.04 -0.03 -0.05 -0.06 0.05 6 6 -0.00 0.02 0.02 -0.05 -0.04 -0.12 -0.10 -0.05 -0.00 7 1 -0.01 0.01 0.02 -0.06 -0.07 -0.15 -0.11 -0.07 -0.00 8 6 -0.01 0.02 0.02 -0.07 -0.02 -0.14 -0.12 -0.03 -0.03 9 1 -0.01 0.02 0.02 -0.10 -0.03 -0.19 -0.14 -0.03 -0.05 10 6 -0.00 0.03 0.01 -0.04 0.02 -0.08 -0.10 -0.00 -0.03 11 6 -0.01 0.03 0.01 -0.06 0.05 -0.06 -0.13 0.03 -0.04 12 1 -0.01 0.03 0.02 -0.08 0.04 -0.10 -0.16 0.03 -0.05 13 6 -0.01 0.03 0.01 -0.04 0.09 0.01 -0.10 0.07 -0.01 14 1 -0.01 0.04 0.01 -0.05 0.12 0.03 -0.12 0.10 -0.01 15 6 -0.00 0.03 0.00 0.00 0.10 0.05 -0.06 0.08 -0.00 16 1 -0.00 0.03 -0.00 0.02 0.13 0.09 -0.04 0.11 0.01 17 6 -0.00 0.03 -0.00 0.01 0.07 0.02 -0.04 0.04 -0.01 18 6 -0.00 0.03 -0.00 -0.00 0.04 -0.03 -0.06 0.00 -0.01 19 6 0.05 0.00 -0.00 0.04 0.02 0.02 -0.04 -0.02 0.02 20 6 0.11 -0.02 0.00 -0.01 0.05 0.00 0.01 -0.04 0.02 21 6 0.00 -0.04 -0.01 -0.02 0.08 0.03 0.04 -0.05 0.01 22 1 -0.07 -0.14 -0.01 0.01 0.10 0.06 0.04 -0.04 -0.02 23 1 -0.07 0.05 -0.00 0.00 0.04 0.00 0.05 -0.06 0.02 24 1 0.07 -0.07 -0.01 -0.07 0.09 0.03 0.06 -0.05 0.01 25 6 0.19 0.11 0.02 -0.04 0.03 -0.04 0.01 -0.05 0.07 26 1 0.25 0.09 0.03 -0.08 0.04 -0.04 0.04 -0.05 0.07 27 1 0.12 0.20 0.02 -0.03 0.01 -0.07 0.02 -0.05 0.09 28 1 0.27 0.15 0.03 -0.04 0.02 -0.06 -0.01 -0.05 0.08 29 6 0.20 -0.13 -0.02 -0.04 0.08 0.02 0.01 -0.04 -0.00 30 1 0.26 -0.11 0.00 -0.04 0.06 -0.02 -0.01 -0.03 0.01 31 1 0.15 -0.20 -0.05 -0.02 0.08 0.06 -0.00 -0.03 -0.03 32 1 0.26 -0.16 -0.02 -0.08 0.12 0.01 0.04 -0.05 -0.00 33 6 0.04 -0.01 -0.01 0.04 0.00 0.01 -0.04 -0.01 0.02 34 6 0.05 0.02 0.03 0.03 -0.01 -0.06 -0.04 -0.04 0.06 35 6 0.04 -0.01 -0.02 -0.01 -0.02 -0.12 -0.00 -0.06 0.07 36 1 0.04 0.01 0.00 -0.01 -0.02 -0.17 -0.01 -0.09 0.10 37 6 0.02 -0.06 -0.10 -0.04 -0.02 -0.10 0.04 -0.05 0.06 38 1 0.01 -0.09 -0.14 -0.07 -0.03 -0.14 0.07 -0.06 0.07 39 6 0.02 -0.07 -0.12 -0.02 -0.01 -0.02 0.04 -0.01 0.02 40 1 0.01 -0.11 -0.17 -0.05 -0.01 -0.00 0.07 -0.00 0.01 41 6 0.03 -0.04 -0.07 0.01 0.00 0.03 -0.00 0.00 0.00 42 6 0.06 0.08 0.10 0.06 -0.01 -0.09 -0.08 -0.05 0.08 43 1 0.07 0.07 0.18 0.13 -0.04 -0.20 -0.20 0.01 0.26 44 1 0.06 0.06 0.10 0.09 0.09 -0.03 -0.14 -0.21 -0.04 45 1 0.07 0.16 0.08 -0.04 -0.08 -0.07 0.10 0.07 0.05 46 6 0.02 -0.05 -0.08 0.02 0.01 0.11 -0.00 0.03 -0.04 47 1 0.03 -0.04 -0.08 -0.02 0.04 0.13 0.03 0.03 -0.05 48 1 0.02 -0.05 -0.09 0.03 0.00 0.11 -0.02 0.04 -0.04 49 1 0.02 -0.06 -0.07 0.06 -0.01 0.14 -0.00 0.04 -0.05 50 6 -0.02 0.02 0.00 -0.01 0.06 0.03 0.02 0.04 -0.02 51 53 0.01 -0.02 -0.02 0.03 0.01 0.10 -0.02 0.02 -0.07 52 53 -0.01 -0.01 0.02 0.00 -0.03 -0.04 0.01 0.07 0.06 53 53 -0.04 0.01 -0.00 -0.04 -0.08 -0.05 0.00 -0.02 -0.10 54 53 -0.03 -0.00 -0.01 0.02 -0.00 -0.04 0.11 -0.06 0.06 55 7 0.01 0.01 -0.02 0.05 0.01 0.02 -0.04 -0.02 0.01 56 7 0.04 0.01 0.00 0.07 -0.01 0.03 -0.08 0.02 0.01 57 7 -0.00 0.03 -0.00 0.04 0.08 0.02 0.02 0.05 -0.02 58 7 -0.04 0.01 0.01 -0.04 0.05 0.03 0.05 0.06 -0.03 59 6 -0.03 0.02 0.01 -0.02 0.06 0.03 0.01 0.02 -0.02 60 1 -0.03 0.01 -0.00 -0.02 0.06 0.03 0.01 0.01 -0.03 61 1 -0.03 0.02 0.01 -0.02 0.07 0.03 0.01 0.03 -0.02 62 1 -0.04 0.01 0.01 -0.03 0.06 0.04 0.01 0.02 -0.01 63 6 -0.03 0.01 0.02 -0.04 0.03 0.06 0.01 0.02 0.01 64 6 -0.00 0.01 0.05 -0.07 0.04 0.07 -0.03 0.05 0.06 65 6 -0.00 0.02 0.05 -0.13 0.06 0.04 -0.07 0.10 0.05 66 6 0.02 -0.00 0.07 -0.03 0.02 0.11 -0.04 0.00 0.11 67 1 0.04 0.00 0.09 -0.05 0.03 0.12 -0.08 0.03 0.14 68 6 0.02 -0.01 0.07 0.02 -0.00 0.14 -0.01 -0.07 0.12 69 1 0.04 -0.02 0.08 0.05 -0.02 0.17 -0.02 -0.10 0.16 70 6 -0.01 -0.01 0.04 0.03 -0.01 0.12 0.02 -0.09 0.07 71 1 -0.01 -0.02 0.04 0.06 -0.03 0.14 0.04 -0.15 0.07 72 6 -0.03 -0.00 0.02 -0.01 0.01 0.07 0.03 -0.05 0.01 73 6 -0.06 -0.00 -0.01 -0.01 0.00 0.05 0.04 -0.08 -0.04 74 1 -0.07 -0.02 -0.01 -0.02 -0.01 0.05 0.01 -0.06 -0.00 75 1 -0.06 0.01 -0.01 -0.02 -0.00 0.04 0.01 -0.11 -0.10 76 1 -0.06 0.02 -0.02 -0.01 0.01 0.04 0.11 -0.07 -0.05 77 1 -0.00 0.02 0.06 -0.25 0.12 -0.02 -0.20 0.17 0.02 78 1 -0.00 0.02 0.04 -0.03 0.14 0.06 0.04 0.20 0.06 79 1 -0.00 0.02 0.05 -0.14 -0.07 0.06 -0.06 -0.02 0.05 13 14 15 A A A Frequencies -- 67.2451 69.6701 79.1994 Red. masses -- 5.0237 6.5739 4.7512 Frc consts -- 0.0134 0.0188 0.0176 IR Inten -- 0.5833 0.5386 0.4671 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 -0.02 -0.03 0.04 0.01 -0.01 0.02 0.02 -0.01 2 13 0.02 -0.02 -0.01 -0.06 0.02 -0.04 0.04 0.03 0.05 3 6 -0.01 -0.03 -0.03 -0.00 0.04 -0.01 0.02 0.04 0.04 4 6 -0.00 -0.03 -0.06 -0.00 0.05 0.05 0.03 0.05 0.05 5 1 -0.01 -0.02 -0.05 0.00 0.04 0.04 0.03 0.06 0.05 6 6 -0.01 -0.03 -0.10 -0.00 0.06 0.11 0.05 0.06 0.07 7 1 -0.01 -0.04 -0.13 0.00 0.07 0.17 0.06 0.08 0.10 8 6 -0.00 -0.04 -0.09 -0.00 0.07 0.11 0.06 0.04 0.04 9 1 -0.00 -0.04 -0.11 -0.01 0.08 0.15 0.07 0.04 0.03 10 6 -0.00 -0.03 -0.04 -0.01 0.06 0.03 0.04 0.02 -0.00 11 6 0.01 -0.02 0.01 -0.01 0.05 -0.01 0.04 -0.01 -0.09 12 1 0.01 -0.02 0.00 -0.01 0.06 0.02 0.05 -0.01 -0.12 13 6 0.01 -0.01 0.08 -0.02 0.04 -0.08 0.03 -0.03 -0.13 14 1 0.02 -0.00 0.12 -0.02 0.03 -0.12 0.03 -0.05 -0.21 15 6 0.01 -0.01 0.08 -0.02 0.03 -0.10 0.02 -0.01 -0.07 16 1 0.01 -0.00 0.11 -0.02 0.02 -0.14 0.02 -0.03 -0.09 17 6 0.00 -0.02 0.02 -0.01 0.04 -0.06 0.03 0.01 0.01 18 6 -0.00 -0.03 -0.02 -0.01 0.05 -0.01 0.03 0.02 0.03 19 6 -0.01 -0.03 -0.03 0.03 0.03 -0.02 -0.02 0.02 -0.00 20 6 -0.01 -0.03 -0.03 0.02 0.02 -0.02 -0.06 -0.00 0.01 21 6 -0.03 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-0.02 0.04 -0.06 0.02 0.02 0.06 58 7 0.00 -0.01 -0.01 -0.07 0.03 -0.05 0.01 0.01 0.06 59 6 -0.06 -0.01 0.03 -0.07 0.03 -0.04 -0.04 -0.01 0.09 60 1 -0.09 0.00 0.02 -0.08 0.03 -0.06 -0.06 -0.01 0.06 61 1 -0.06 -0.02 0.07 -0.07 0.03 -0.03 -0.04 -0.00 0.11 62 1 -0.08 -0.00 0.02 -0.08 0.03 -0.04 -0.06 -0.01 0.09 63 6 0.00 -0.02 -0.01 -0.05 0.02 -0.02 -0.00 0.02 0.05 64 6 0.11 -0.02 0.06 0.02 0.02 0.03 0.03 0.01 0.06 65 6 0.18 -0.00 0.09 0.03 0.04 0.04 0.05 0.01 0.07 66 6 0.14 -0.03 0.09 0.08 -0.00 0.08 0.03 0.02 0.05 67 1 0.22 -0.04 0.15 0.13 -0.00 0.13 0.05 0.02 0.06 68 6 0.05 -0.04 0.04 0.06 -0.02 0.07 -0.02 0.03 0.03 69 1 0.07 -0.06 0.07 0.11 -0.04 0.12 -0.02 0.04 0.02 70 6 -0.06 -0.04 -0.04 -0.02 -0.02 0.01 -0.06 0.04 0.01 71 1 -0.13 -0.04 -0.08 -0.03 -0.03 0.00 -0.09 0.05 -0.01 72 6 -0.08 -0.02 -0.07 -0.07 0.00 -0.04 -0.05 0.03 0.03 73 6 -0.17 -0.01 -0.15 -0.13 0.01 -0.10 -0.08 0.04 0.01 74 1 -0.24 -0.07 -0.13 -0.17 -0.03 -0.09 -0.10 0.02 0.01 75 1 -0.19 0.01 -0.21 -0.14 0.02 -0.14 -0.08 0.06 -0.00 76 1 -0.15 0.02 -0.18 -0.12 0.03 -0.13 -0.09 0.06 -0.00 77 1 0.34 -0.08 0.20 0.07 0.02 0.08 0.10 -0.02 0.09 78 1 0.05 -0.11 0.04 -0.01 0.01 0.01 0.02 -0.03 0.06 79 1 0.18 0.20 0.07 0.02 0.11 0.04 0.06 0.06 0.06 16 17 18 A A A Frequencies -- 79.6665 83.1945 87.3932 Red. masses -- 7.3133 3.3561 2.9624 Frc consts -- 0.0273 0.0137 0.0133 IR Inten -- 0.1837 0.2001 0.8176 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 -0.01 -0.10 -0.01 0.01 -0.01 -0.01 0.02 0.00 2 13 -0.02 0.04 0.02 0.02 0.01 0.02 0.01 -0.01 0.01 3 6 0.00 0.01 -0.04 0.00 -0.00 0.03 0.02 -0.01 -0.00 4 6 -0.00 0.00 0.01 0.00 -0.00 0.05 0.02 -0.01 -0.01 5 1 0.00 -0.01 -0.00 0.01 -0.01 0.04 0.02 -0.00 0.01 6 6 -0.01 0.02 0.09 0.00 0.00 0.09 0.02 -0.02 -0.05 7 1 -0.01 0.02 0.14 0.00 0.01 0.12 0.02 -0.02 -0.07 8 6 -0.02 0.03 0.09 -0.00 0.01 0.08 0.02 -0.02 -0.06 9 1 -0.02 0.04 0.14 -0.00 0.01 0.10 0.02 -0.03 -0.09 10 6 -0.02 0.03 0.02 -0.00 0.00 0.02 0.02 -0.01 -0.03 11 6 -0.03 0.04 0.00 -0.01 -0.01 -0.03 0.02 -0.01 -0.01 12 1 -0.03 0.05 0.03 -0.02 -0.01 -0.04 0.02 -0.02 -0.03 13 6 -0.02 0.04 -0.05 -0.02 -0.01 -0.09 0.03 -0.01 0.04 14 1 -0.03 0.05 -0.08 -0.02 -0.02 -0.15 0.03 -0.00 0.06 15 6 -0.01 0.04 -0.07 -0.01 -0.01 -0.07 0.03 -0.00 0.05 16 1 -0.01 0.05 -0.08 -0.01 -0.01 -0.09 0.03 -0.00 0.07 17 6 -0.00 0.03 -0.04 0.00 0.00 -0.00 0.02 -0.01 0.02 18 6 -0.00 0.03 -0.02 0.00 -0.00 0.02 0.02 -0.01 -0.00 19 6 0.03 -0.04 -0.09 0.02 -0.03 0.00 0.04 -0.02 0.01 20 6 0.03 -0.06 -0.08 0.03 -0.02 0.00 0.06 -0.04 0.02 21 6 0.05 -0.07 -0.10 -0.07 -0.01 0.03 0.19 -0.06 -0.03 22 1 0.04 -0.08 -0.13 -0.11 -0.07 0.07 0.21 -0.01 -0.11 23 1 0.05 -0.06 -0.07 -0.12 0.05 0.03 0.23 -0.11 0.02 24 1 0.10 -0.09 -0.10 -0.06 0.01 0.02 0.24 -0.08 -0.02 25 6 0.01 -0.10 -0.06 0.06 0.06 -0.05 0.01 -0.16 0.09 26 1 -0.01 -0.15 -0.04 0.03 0.01 -0.02 0.03 -0.15 0.08 27 1 0.02 -0.12 -0.10 0.01 0.13 -0.13 0.08 -0.24 0.15 28 1 -0.00 -0.08 -0.03 0.17 0.11 -0.02 -0.10 -0.19 0.10 29 6 0.00 -0.03 -0.06 0.09 -0.10 0.01 -0.02 0.05 -0.01 30 1 -0.02 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-0.04 -0.14 -0.24 49 1 -0.01 -0.09 -0.02 0.04 -0.13 0.38 0.03 -0.24 0.37 50 6 0.01 0.02 0.01 0.00 -0.00 0.03 0.00 -0.01 0.02 51 53 -0.06 0.07 0.01 -0.02 -0.01 -0.02 -0.01 -0.00 -0.02 52 53 0.05 -0.07 0.08 -0.01 0.02 -0.02 -0.01 0.03 -0.00 53 53 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.05 0.01 0.00 54 53 -0.01 -0.02 -0.02 0.03 0.00 -0.00 -0.00 0.02 -0.02 55 7 0.01 -0.00 -0.09 0.00 -0.01 -0.00 0.02 -0.01 0.00 56 7 0.04 -0.04 -0.10 0.01 -0.02 -0.00 0.03 -0.01 0.01 57 7 0.01 0.04 -0.02 0.01 0.01 0.02 0.02 -0.01 0.02 58 7 -0.01 0.02 0.04 0.01 0.00 0.03 -0.01 -0.01 0.02 59 6 0.04 -0.01 -0.01 -0.02 -0.01 0.04 -0.00 -0.00 0.03 60 1 0.05 -0.03 -0.02 -0.03 -0.00 0.03 -0.00 0.00 0.03 61 1 0.04 0.01 -0.04 -0.02 -0.01 0.05 -0.00 -0.00 0.03 62 1 0.04 -0.02 0.01 -0.02 -0.01 0.04 -0.00 0.00 0.02 63 6 -0.00 0.02 0.04 0.00 0.01 0.02 -0.00 -0.01 0.01 64 6 -0.05 0.02 0.00 0.03 0.01 0.03 0.01 -0.01 0.01 65 6 -0.04 -0.01 0.00 0.05 0.00 0.04 0.01 -0.03 0.01 66 6 -0.09 0.03 -0.03 0.03 0.01 0.02 0.01 -0.01 0.00 67 1 -0.14 0.03 -0.07 0.05 0.01 0.03 0.02 -0.01 -0.00 68 6 -0.07 0.05 -0.02 -0.00 0.02 0.00 0.00 0.00 -0.00 69 1 -0.11 0.06 -0.05 -0.01 0.02 -0.00 0.00 0.01 -0.01 70 6 -0.00 0.04 0.03 -0.03 0.02 -0.01 -0.01 0.01 0.00 71 1 0.02 0.05 0.05 -0.06 0.03 -0.02 -0.02 0.02 -0.00 72 6 0.03 0.03 0.07 -0.03 0.02 -0.00 -0.01 0.00 0.01 73 6 0.10 0.02 0.13 -0.05 0.02 -0.02 -0.02 0.01 0.01 74 1 0.16 0.06 0.10 -0.07 0.01 -0.01 -0.02 0.00 0.01 75 1 0.13 -0.00 0.19 -0.05 0.04 -0.02 -0.02 0.01 0.02 76 1 0.07 0.00 0.15 -0.06 0.03 -0.02 -0.03 0.01 0.01 77 1 -0.17 0.05 -0.06 0.13 -0.04 0.07 0.06 -0.05 0.02 78 1 0.06 0.07 0.08 -0.02 -0.05 0.00 -0.02 -0.05 -0.00 79 1 -0.01 -0.16 -0.01 0.04 0.10 0.03 0.01 0.02 0.01 19 20 21 A A A Frequencies -- 99.4322 101.0077 108.8106 Red. masses -- 3.3701 4.2450 1.5241 Frc consts -- 0.0196 0.0255 0.0106 IR Inten -- 0.3302 0.1262 0.6686 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.03 -0.00 -0.02 -0.04 -0.01 -0.00 0.00 -0.00 2 13 -0.00 0.02 0.03 0.03 -0.00 -0.02 0.00 0.01 -0.00 3 6 -0.01 -0.02 -0.03 -0.02 -0.01 -0.02 -0.02 0.02 0.01 4 6 -0.02 -0.03 0.00 -0.01 0.00 -0.00 -0.01 0.03 -0.01 5 1 -0.02 -0.05 -0.01 -0.01 0.01 -0.01 -0.02 0.04 -0.01 6 6 -0.04 -0.02 0.06 0.01 0.01 0.04 0.00 0.03 -0.02 7 1 -0.04 -0.03 0.09 0.02 0.03 0.07 0.00 0.04 -0.03 8 6 -0.04 -0.01 0.07 0.01 0.01 0.06 0.01 0.02 -0.01 9 1 -0.05 0.00 0.12 0.03 0.01 0.09 0.02 0.02 -0.02 10 6 -0.04 -0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.00 11 6 -0.05 0.02 0.03 0.01 -0.02 0.02 0.01 -0.00 -0.00 12 1 -0.06 0.02 0.05 0.02 -0.01 0.04 0.02 -0.01 -0.01 13 6 -0.04 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.00 14 1 -0.05 0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.03 -0.00 15 6 -0.03 0.02 -0.03 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 16 1 -0.02 0.03 -0.04 -0.01 -0.04 -0.03 -0.02 -0.02 0.01 17 6 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 18 6 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 19 6 -0.03 0.03 -0.02 -0.03 0.01 -0.02 -0.02 0.00 -0.00 20 6 -0.00 0.06 -0.04 -0.01 0.03 -0.03 -0.04 -0.01 0.00 21 6 0.05 0.07 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0.01 58 7 0.06 0.01 0.01 -0.10 -0.06 0.06 0.02 0.01 -0.01 59 6 0.08 -0.02 -0.02 -0.15 -0.08 0.07 0.01 0.01 -0.00 60 1 0.09 -0.03 -0.02 -0.20 -0.04 0.06 0.01 0.00 -0.00 61 1 0.08 -0.01 -0.05 -0.16 -0.12 0.10 0.01 0.01 -0.01 62 1 0.09 -0.03 -0.01 -0.13 -0.07 0.06 0.00 0.01 -0.00 63 6 0.06 0.01 0.02 -0.08 -0.04 0.04 0.01 0.01 -0.01 64 6 0.06 0.01 0.03 -0.06 -0.07 -0.01 -0.00 0.01 -0.00 65 6 0.12 0.03 0.06 -0.10 -0.14 -0.04 -0.01 0.03 -0.00 66 6 -0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 0.01 0.01 67 1 -0.01 0.01 0.02 0.02 -0.05 -0.07 -0.02 0.01 0.01 68 6 -0.07 0.00 -0.03 0.05 0.02 -0.00 -0.00 -0.01 0.01 69 1 -0.13 0.00 -0.05 0.10 0.05 -0.02 -0.01 -0.01 0.01 70 6 -0.05 -0.00 -0.03 0.01 0.05 0.04 0.01 -0.01 -0.00 71 1 -0.08 -0.01 -0.05 0.03 0.10 0.06 0.01 -0.02 -0.00 72 6 0.03 -0.00 -0.00 -0.06 0.02 0.06 0.01 -0.00 -0.01 73 6 0.07 -0.02 0.00 -0.11 0.05 0.11 0.01 -0.01 -0.02 74 1 0.12 -0.01 -0.03 -0.14 0.06 0.13 0.01 -0.01 -0.01 75 1 0.09 -0.05 0.05 -0.11 0.11 0.09 0.01 -0.02 -0.03 76 1 0.06 -0.01 -0.00 -0.13 0.03 0.13 0.03 -0.01 -0.02 77 1 0.26 -0.04 0.15 -0.22 -0.09 -0.15 -0.02 0.03 -0.00 78 1 0.02 -0.06 0.02 -0.00 -0.07 0.05 0.00 0.04 -0.01 79 1 0.13 0.20 0.04 -0.09 -0.32 -0.02 -0.01 0.02 -0.00 22 23 24 A A A Frequencies -- 115.1996 123.1297 125.6308 Red. masses -- 2.5663 2.4686 3.4402 Frc consts -- 0.0201 0.0221 0.0320 IR Inten -- 0.3029 1.1994 0.5419 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.01 -0.01 -0.01 -0.02 0.00 -0.03 -0.02 -0.00 2 13 -0.00 -0.02 -0.00 -0.00 0.02 0.01 0.02 -0.03 0.02 3 6 0.04 -0.00 0.02 -0.05 0.05 -0.01 0.01 -0.03 -0.01 4 6 0.04 -0.01 0.02 -0.03 0.09 -0.02 0.01 -0.04 0.01 5 1 0.04 -0.01 0.04 -0.05 0.12 -0.02 0.01 -0.05 -0.01 6 6 0.03 -0.01 -0.01 0.02 0.10 -0.01 0.00 -0.03 0.05 7 1 0.02 -0.02 -0.01 0.04 0.13 -0.02 -0.00 -0.04 0.08 8 6 0.02 -0.01 -0.04 0.05 0.06 -0.01 -0.00 -0.02 0.06 9 1 0.01 -0.02 -0.07 0.08 0.06 -0.01 -0.01 -0.02 0.08 10 6 0.02 -0.00 -0.02 0.02 0.02 -0.00 -0.00 -0.02 0.02 11 6 0.02 0.00 -0.04 0.05 -0.02 -0.01 -0.01 -0.02 -0.03 12 1 0.01 -0.01 -0.07 0.08 -0.02 -0.02 -0.03 -0.02 -0.04 13 6 0.03 0.01 -0.01 0.03 -0.06 -0.00 -0.01 -0.01 -0.06 14 1 0.02 0.02 -0.02 0.04 -0.09 -0.01 -0.02 -0.01 -0.10 15 6 0.04 0.02 0.02 -0.02 -0.06 0.02 0.01 -0.01 -0.02 16 1 0.04 0.02 0.03 -0.04 -0.09 0.02 0.01 -0.00 -0.03 17 6 0.04 0.02 0.02 -0.04 -0.02 0.02 0.02 -0.01 0.02 18 6 0.03 0.00 0.01 -0.03 0.02 0.01 0.01 -0.02 0.01 19 6 -0.02 0.00 -0.01 -0.04 0.02 -0.01 0.02 -0.01 -0.01 20 6 -0.02 -0.04 0.01 -0.02 0.01 -0.00 0.03 0.03 -0.02 21 6 -0.04 -0.08 -0.02 0.00 0.00 -0.02 0.06 0.06 0.00 22 1 -0.08 -0.12 -0.06 -0.01 0.00 -0.05 0.09 0.10 0.04 23 1 -0.08 -0.03 -0.00 0.00 0.00 -0.01 0.09 0.02 -0.01 24 1 0.01 -0.10 -0.01 0.03 -0.01 -0.02 0.01 0.09 -0.00 25 6 -0.01 -0.02 0.03 -0.01 0.02 0.04 0.01 0.01 -0.03 26 1 -0.01 -0.07 0.05 0.05 0.07 0.01 0.02 0.04 -0.05 27 1 -0.02 -0.01 -0.00 0.00 0.02 0.12 0.03 -0.01 0.00 28 1 0.02 0.01 0.06 -0.05 -0.01 0.01 -0.01 -0.02 -0.05 29 6 0.00 -0.07 0.04 -0.02 0.01 -0.03 0.01 0.05 -0.05 30 1 0.03 -0.06 0.05 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0.04 0.04 0.07 0.21 49 1 0.00 -0.13 0.21 -0.03 -0.08 0.02 0.03 0.12 -0.07 50 6 0.02 0.04 -0.01 -0.01 0.01 0.01 0.02 0.02 0.00 51 53 0.00 -0.01 0.02 -0.00 0.01 0.01 -0.01 0.02 -0.02 52 53 0.01 -0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.01 0.00 53 53 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.06 54 53 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.01 -0.01 55 7 0.03 -0.01 0.02 -0.09 0.05 -0.02 0.01 -0.04 -0.02 56 7 -0.07 0.05 -0.04 0.03 -0.04 0.01 0.00 -0.01 0.02 57 7 0.03 0.02 0.01 -0.07 -0.02 0.04 0.02 -0.00 0.03 58 7 0.00 0.02 -0.03 0.04 0.04 -0.02 0.04 0.02 -0.04 59 6 0.01 0.06 -0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 60 1 0.01 0.06 0.00 0.00 0.01 0.01 -0.04 0.07 0.02 61 1 0.02 0.08 0.01 -0.01 0.02 0.00 -0.01 0.04 0.06 62 1 -0.01 0.07 -0.01 -0.00 0.02 0.00 -0.02 0.06 0.01 63 6 -0.01 0.02 -0.03 0.02 0.03 -0.01 0.00 0.02 -0.06 64 6 -0.03 0.03 -0.02 -0.00 0.04 -0.00 -0.04 0.04 -0.05 65 6 -0.07 0.04 -0.04 -0.02 0.08 -0.01 -0.13 0.07 -0.09 66 6 -0.00 0.01 0.01 -0.02 0.03 0.01 0.00 0.01 -0.01 67 1 -0.01 0.02 0.02 -0.05 0.04 0.02 -0.01 0.02 0.00 68 6 0.03 -0.01 0.03 -0.01 0.00 0.02 0.07 -0.02 0.02 69 1 0.06 -0.02 0.05 -0.02 -0.01 0.03 0.11 -0.04 0.07 70 6 0.03 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.03 -0.01 71 1 0.04 -0.03 0.01 0.02 -0.03 0.00 0.06 -0.05 -0.01 72 6 -0.00 0.00 -0.03 0.02 0.01 -0.02 -0.00 -0.00 -0.07 73 6 -0.03 -0.00 -0.06 0.02 0.00 -0.04 -0.08 0.00 -0.15 74 1 -0.06 -0.01 -0.04 -0.00 0.00 -0.02 -0.17 -0.04 -0.10 75 1 -0.04 0.00 -0.10 0.01 -0.01 -0.07 -0.12 0.02 -0.25 76 1 -0.00 0.01 -0.07 0.05 0.00 -0.04 -0.02 0.02 -0.17 77 1 -0.19 0.10 -0.09 -0.08 0.10 -0.01 -0.35 0.17 -0.19 78 1 0.02 0.12 -0.02 0.02 0.12 -0.01 0.03 0.21 -0.06 79 1 -0.07 -0.08 -0.03 -0.02 0.04 -0.00 -0.15 -0.16 -0.06 25 26 27 A A A Frequencies -- 141.0478 146.4321 154.6781 Red. masses -- 3.2406 4.2122 5.1011 Frc consts -- 0.0380 0.0532 0.0719 IR Inten -- 0.2980 0.8249 0.4333 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.03 -0.01 0.01 0.01 0.00 -0.05 -0.04 0.02 2 13 0.01 -0.02 0.00 0.00 0.01 0.01 -0.00 0.02 0.01 3 6 -0.01 -0.01 -0.01 -0.09 0.04 -0.03 0.05 -0.05 -0.06 4 6 -0.03 -0.04 -0.01 -0.08 0.06 0.01 0.05 -0.04 -0.11 5 1 -0.01 -0.07 -0.02 -0.08 0.08 0.03 0.04 -0.05 -0.16 6 6 -0.06 -0.04 0.00 -0.04 0.07 0.01 0.06 -0.03 -0.03 7 1 -0.07 -0.06 -0.00 -0.03 0.09 0.04 0.05 -0.04 -0.05 8 6 -0.06 -0.02 0.03 -0.03 0.04 -0.01 0.06 0.00 0.07 9 1 -0.08 -0.01 0.05 -0.01 0.04 -0.00 0.06 0.01 0.14 10 6 -0.05 0.00 0.02 -0.05 0.01 -0.02 0.06 0.00 0.05 11 6 -0.06 0.03 0.03 -0.02 -0.02 0.01 0.05 0.01 0.04 12 1 -0.08 0.03 0.06 0.01 -0.02 0.02 0.04 0.02 0.09 13 6 -0.06 0.04 0.00 -0.04 -0.05 0.05 0.05 0.01 -0.07 14 1 -0.07 0.06 0.01 -0.02 -0.07 0.09 0.04 0.02 -0.11 15 6 -0.03 0.03 -0.03 -0.08 -0.05 0.04 0.06 0.01 -0.10 16 1 -0.02 0.05 -0.05 -0.08 -0.06 0.07 0.05 -0.00 -0.15 17 6 -0.01 0.00 -0.03 -0.09 -0.04 0.00 0.06 0.02 -0.04 18 6 -0.02 -0.00 -0.01 -0.08 0.00 -0.03 0.05 -0.01 -0.01 19 6 0.01 0.01 -0.01 -0.03 0.03 -0.03 0.00 -0.03 -0.04 20 6 -0.04 0.03 -0.02 0.05 0.01 -0.03 0.02 0.02 -0.08 21 6 -0.07 0.03 -0.01 0.11 -0.03 -0.08 0.05 0.03 -0.09 22 1 -0.08 0.01 -0.01 0.06 -0.06 -0.18 0.03 0.01 -0.13 23 1 -0.08 0.05 -0.02 0.09 0.00 -0.02 0.04 0.04 -0.05 24 1 -0.06 0.03 -0.01 0.23 -0.07 -0.08 0.11 0.02 -0.09 25 6 -0.05 0.04 -0.05 0.07 0.00 0.05 0.01 0.02 -0.12 26 1 -0.04 0.09 -0.07 0.06 -0.14 0.11 -0.01 0.04 -0.12 27 1 -0.04 0.03 0.00 0.04 0.03 -0.08 0.02 0.01 -0.12 28 1 -0.06 0.00 -0.08 0.12 0.11 0.15 0.02 -0.00 -0.14 29 6 -0.05 0.04 0.00 0.07 -0.01 -0.08 0.01 0.04 -0.13 30 1 -0.04 0.03 -0.02 0.05 0.01 -0.05 -0.03 0.04 -0.11 31 1 -0.03 0.05 0.05 0.04 -0.01 -0.15 0.00 0.06 -0.17 32 1 -0.10 0.07 0.01 0.14 -0.04 -0.08 0.06 0.03 -0.13 33 6 0.05 -0.01 -0.03 -0.02 0.03 -0.04 -0.04 -0.05 0.02 34 6 0.06 0.03 -0.01 -0.03 -0.01 -0.06 -0.05 -0.07 0.04 35 6 0.05 0.07 0.01 -0.01 -0.01 -0.04 -0.04 -0.04 0.07 36 1 0.05 0.11 0.03 -0.01 -0.03 -0.05 -0.04 -0.03 0.08 37 6 0.02 0.05 -0.00 0.03 0.04 0.01 -0.05 -0.05 0.08 38 1 0.01 0.07 0.02 0.04 0.05 0.04 -0.04 -0.03 0.10 39 6 0.01 -0.02 -0.05 0.03 0.06 0.01 -0.06 -0.08 0.01 40 1 -0.02 -0.04 -0.07 0.05 0.08 0.03 -0.06 -0.09 -0.02 41 6 0.03 -0.04 -0.06 0.00 0.04 -0.03 -0.06 -0.09 -0.01 42 6 0.11 0.04 -0.05 -0.05 -0.06 -0.11 -0.08 -0.13 -0.02 43 1 -0.08 0.11 0.26 0.09 -0.11 -0.40 -0.14 -0.09 -0.04 44 1 -0.02 -0.18 -0.32 0.04 0.13 0.07 -0.10 -0.18 -0.06 45 1 0.46 0.20 -0.10 -0.30 -0.25 -0.06 -0.04 -0.18 -0.01 46 6 0.02 -0.08 -0.07 -0.00 0.04 -0.09 -0.09 -0.16 -0.06 47 1 0.06 0.08 -0.05 0.04 0.04 -0.12 -0.02 -0.02 -0.05 48 1 -0.00 -0.15 -0.23 -0.02 0.04 -0.12 -0.10 -0.25 -0.24 49 1 -0.01 -0.19 0.07 -0.04 0.05 -0.10 -0.16 -0.28 0.07 50 6 0.01 -0.02 -0.01 -0.03 -0.04 0.01 0.02 0.03 -0.01 51 53 0.00 -0.01 0.01 0.04 -0.03 0.05 0.04 -0.02 0.03 52 53 -0.02 0.04 0.02 -0.01 0.03 0.00 -0.02 0.05 0.02 53 53 -0.01 -0.01 0.04 -0.02 -0.01 0.02 0.00 -0.00 -0.01 54 53 0.03 0.01 -0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.00 55 7 0.03 -0.00 -0.00 -0.06 0.05 -0.04 -0.00 -0.05 -0.05 56 7 0.06 -0.02 -0.01 -0.03 0.03 -0.02 -0.03 -0.04 0.02 57 7 0.03 -0.00 -0.03 -0.09 -0.05 0.02 0.04 0.03 -0.01 58 7 -0.00 -0.03 -0.00 0.04 -0.00 -0.01 -0.01 0.03 0.01 59 6 -0.00 -0.04 -0.01 -0.04 -0.07 0.01 0.01 0.04 -0.00 60 1 -0.00 -0.05 -0.03 -0.04 -0.07 -0.01 -0.01 0.06 0.01 61 1 0.00 -0.03 -0.01 -0.04 -0.08 -0.01 0.00 0.01 0.01 62 1 -0.02 -0.05 0.00 -0.03 -0.08 0.02 0.03 0.04 -0.01 63 6 -0.01 -0.04 -0.01 0.03 -0.01 -0.01 -0.01 0.03 0.01 64 6 0.00 -0.05 -0.03 0.01 -0.00 -0.02 -0.01 0.04 0.02 65 6 -0.02 -0.08 -0.04 -0.01 0.00 -0.03 -0.02 0.07 0.02 66 6 0.02 -0.04 -0.03 -0.01 -0.01 -0.02 -0.01 0.04 0.03 67 1 0.03 -0.05 -0.03 -0.02 -0.00 -0.02 -0.00 0.04 0.03 68 6 0.03 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.04 0.03 69 1 0.05 -0.03 -0.02 -0.01 -0.03 -0.01 -0.00 0.04 0.03 70 6 0.01 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.04 0.02 71 1 0.00 -0.01 -0.02 0.01 -0.03 -0.02 -0.02 0.03 0.01 72 6 -0.01 -0.03 -0.02 0.02 -0.02 -0.02 -0.02 0.04 0.01 73 6 -0.04 -0.03 -0.04 0.00 -0.02 -0.05 -0.02 0.04 0.01 74 1 -0.04 -0.06 -0.06 -0.02 -0.04 -0.03 -0.02 0.04 0.00 75 1 -0.03 -0.01 -0.03 -0.01 -0.02 -0.08 -0.02 0.05 0.02 76 1 -0.07 -0.01 -0.06 0.02 -0.01 -0.06 -0.03 0.05 0.01 77 1 -0.09 -0.05 -0.10 -0.07 0.03 -0.05 0.02 0.05 0.05 78 1 0.03 -0.04 -0.01 0.04 0.04 -0.01 -0.06 0.04 -0.03 79 1 -0.02 -0.18 -0.04 -0.01 -0.06 -0.02 -0.04 0.13 0.03 28 29 30 A A A Frequencies -- 170.0881 172.9624 177.5219 Red. masses -- 2.0551 2.4420 2.2050 Frc consts -- 0.0350 0.0430 0.0409 IR Inten -- 0.3362 0.7746 1.3002 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 2 13 0.01 -0.04 -0.01 0.01 -0.03 -0.00 -0.01 -0.02 -0.03 3 6 0.01 -0.03 0.01 -0.00 0.01 0.00 -0.00 0.03 -0.01 4 6 0.00 -0.03 0.06 0.01 0.03 0.10 0.00 0.05 -0.01 5 1 0.01 -0.03 0.08 0.01 0.04 0.15 -0.00 0.05 0.00 6 6 -0.00 -0.03 0.09 0.01 0.03 0.12 0.00 0.04 -0.02 7 1 0.00 -0.02 0.15 0.02 0.06 0.21 0.00 0.05 -0.03 8 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.01 0.04 -0.02 9 1 -0.02 -0.04 0.02 0.00 0.00 -0.03 0.01 0.04 -0.02 10 6 -0.01 -0.04 -0.03 -0.01 -0.01 -0.08 0.00 0.04 -0.01 11 6 -0.02 -0.05 -0.08 -0.02 -0.01 -0.11 -0.00 0.05 0.01 12 1 -0.02 -0.06 -0.15 -0.03 -0.03 -0.18 -0.01 0.05 0.03 13 6 -0.01 -0.03 -0.00 0.00 0.02 0.03 0.00 0.06 0.00 14 1 -0.01 -0.03 -0.01 0.00 0.03 0.07 0.00 0.07 0.02 15 6 0.00 -0.01 0.09 0.02 0.04 0.12 0.01 0.05 -0.03 16 1 0.01 0.00 0.15 0.03 0.06 0.21 0.01 0.06 -0.04 17 6 0.00 -0.02 0.06 0.01 0.01 0.03 0.01 0.04 -0.04 18 6 -0.00 -0.03 0.01 -0.00 -0.01 -0.03 0.00 0.03 -0.02 19 6 0.01 -0.00 -0.01 -0.02 0.02 -0.00 -0.02 0.01 0.00 20 6 -0.00 0.03 -0.02 -0.00 0.05 -0.01 -0.00 -0.01 0.01 21 6 0.00 0.04 -0.02 0.01 0.04 -0.03 0.00 -0.02 -0.01 22 1 0.00 0.04 -0.01 -0.02 0.01 -0.07 -0.02 -0.04 -0.04 23 1 0.00 0.04 -0.02 -0.00 0.06 -0.00 -0.01 -0.00 0.01 24 1 -0.00 0.05 -0.02 0.07 0.02 -0.03 0.04 -0.04 -0.01 25 6 -0.00 0.04 -0.03 0.01 0.06 0.02 0.00 -0.01 0.03 26 1 -0.01 0.02 -0.02 0.00 -0.02 0.05 0.00 -0.04 0.05 27 1 -0.01 0.04 -0.04 -0.01 0.08 -0.05 -0.00 0.00 0.01 28 1 0.01 0.05 -0.02 0.04 0.12 0.07 0.01 0.02 0.06 29 6 -0.00 0.04 -0.03 0.00 0.05 -0.03 0.00 -0.01 0.01 30 1 -0.02 0.05 -0.01 -0.01 0.05 -0.01 0.01 -0.01 0.01 31 1 -0.00 0.05 -0.04 -0.01 0.05 -0.05 -0.00 -0.02 0.01 32 1 0.00 0.03 -0.03 0.02 0.03 -0.03 0.00 -0.01 0.01 33 6 0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.01 34 6 0.02 0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.01 35 6 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 36 1 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.00 37 6 0.01 0.02 -0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.01 38 1 0.01 0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.02 0.01 39 6 0.01 -0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.02 40 1 0.00 -0.01 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 0.02 41 6 0.01 -0.01 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.02 42 6 0.02 0.00 -0.03 -0.01 -0.05 -0.02 -0.03 -0.02 0.02 43 1 0.01 0.01 -0.02 -0.01 -0.04 -0.07 -0.02 -0.02 -0.00 44 1 0.01 -0.01 -0.06 -0.01 -0.03 -0.02 -0.02 -0.02 0.04 45 1 0.06 -0.00 -0.03 -0.02 -0.09 -0.02 -0.05 -0.03 0.02 46 6 0.01 -0.01 -0.04 -0.02 -0.06 -0.02 -0.02 -0.02 0.02 47 1 0.03 0.04 -0.04 -0.00 -0.05 -0.03 -0.03 -0.05 0.02 48 1 -0.00 -0.03 -0.09 -0.02 -0.08 -0.06 -0.00 -0.01 0.05 49 1 -0.00 -0.05 0.00 -0.06 -0.08 -0.00 -0.02 -0.00 -0.00 50 6 -0.02 0.01 0.03 0.02 0.02 0.00 -0.02 0.02 -0.04 51 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 52 53 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 53 53 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.03 54 53 -0.01 0.00 -0.00 0.00 0.01 0.00 0.03 0.01 0.00 55 7 0.02 -0.02 -0.00 -0.02 0.01 -0.00 -0.03 0.03 -0.00 56 7 0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.01 57 7 -0.00 -0.02 0.05 0.02 0.01 0.01 0.03 0.03 -0.06 58 7 0.00 0.00 -0.02 -0.04 -0.02 0.01 -0.07 -0.02 -0.03 59 6 -0.06 0.05 0.06 0.12 0.08 -0.03 -0.02 0.03 -0.04 60 1 -0.12 0.12 0.10 0.22 0.02 0.01 -0.03 0.04 -0.03 61 1 -0.08 -0.02 0.10 0.15 0.16 -0.09 -0.02 0.02 -0.03 62 1 -0.02 0.08 -0.00 0.08 0.09 -0.04 -0.02 0.04 -0.05 63 6 -0.01 0.00 -0.02 -0.03 -0.01 0.01 -0.06 -0.02 -0.04 64 6 -0.02 0.01 -0.01 -0.00 -0.03 0.00 -0.05 -0.03 -0.04 65 6 0.02 0.05 0.01 -0.00 -0.07 -0.01 -0.03 -0.02 -0.03 66 6 -0.03 0.00 -0.01 0.03 -0.02 0.00 -0.02 -0.03 -0.03 67 1 -0.05 0.01 -0.00 0.06 -0.03 0.01 -0.01 -0.03 -0.03 68 6 -0.00 -0.01 0.01 0.02 -0.01 -0.00 0.03 -0.02 -0.01 69 1 0.00 -0.02 0.02 0.03 -0.00 -0.01 0.07 -0.02 0.01 70 6 0.04 -0.02 0.02 -0.02 0.00 -0.01 0.04 -0.02 0.01 71 1 0.07 -0.04 0.04 -0.03 0.02 -0.01 0.09 -0.02 0.05 72 6 0.03 -0.01 -0.00 -0.04 -0.01 0.00 -0.01 -0.02 -0.01 73 6 0.04 -0.01 0.04 -0.02 -0.02 -0.01 0.01 -0.02 0.03 74 1 -0.14 0.22 0.33 0.19 -0.20 -0.30 -0.02 0.05 0.09 75 1 -0.12 -0.05 -0.31 0.15 0.01 0.35 -0.02 -0.03 -0.04 76 1 0.39 -0.17 0.14 -0.35 0.13 -0.09 0.08 -0.07 0.06 77 1 0.23 -0.05 0.13 -0.03 -0.06 -0.05 0.42 -0.22 0.17 78 1 -0.15 -0.09 -0.10 0.02 -0.05 0.03 -0.38 -0.30 -0.24 79 1 -0.00 0.32 0.00 -0.00 -0.12 -0.00 -0.09 0.51 -0.01 31 32 33 A A A Frequencies -- 180.2677 190.4325 193.6936 Red. masses -- 1.6625 2.7302 3.9877 Frc consts -- 0.0318 0.0583 0.0881 IR Inten -- 1.9379 0.4166 0.5134 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.00 -0.02 0.00 -0.00 -0.03 0.01 0.01 0.03 2 13 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.01 -0.06 -0.01 3 6 -0.01 -0.02 -0.00 -0.03 0.01 -0.02 -0.02 0.01 0.05 4 6 -0.01 -0.03 -0.02 -0.02 0.02 -0.04 -0.04 -0.03 -0.09 5 1 -0.01 -0.04 -0.05 -0.03 0.03 -0.08 -0.04 -0.05 -0.16 6 6 -0.01 -0.03 -0.01 -0.01 0.03 -0.00 -0.05 -0.04 -0.14 7 1 -0.01 -0.03 -0.02 -0.00 0.04 -0.00 -0.06 -0.06 -0.28 8 6 -0.00 -0.02 0.03 0.00 0.03 0.03 -0.03 -0.01 0.02 9 1 -0.00 -0.02 0.04 0.02 0.03 0.05 -0.03 -0.01 0.00 10 6 -0.00 -0.02 0.03 -0.00 0.01 0.02 -0.01 0.01 0.13 11 6 0.00 -0.04 0.01 -0.01 -0.00 -0.03 -0.01 -0.01 0.07 12 1 0.01 -0.04 -0.00 -0.01 -0.01 -0.05 0.00 -0.01 0.08 13 6 -0.01 -0.05 -0.02 -0.01 -0.01 -0.04 -0.04 -0.06 -0.10 14 1 -0.01 -0.07 -0.05 -0.01 -0.02 -0.08 -0.04 -0.10 -0.23 15 6 -0.01 -0.05 0.00 -0.01 0.00 0.01 -0.04 -0.06 -0.09 16 1 -0.02 -0.06 -0.01 -0.01 -0.00 0.01 -0.06 -0.09 -0.20 17 6 -0.02 -0.03 0.03 -0.01 0.01 0.03 -0.03 -0.02 0.08 18 6 -0.01 -0.02 0.02 -0.01 0.01 0.02 -0.01 0.01 0.13 19 6 0.00 -0.02 -0.02 -0.02 -0.03 -0.05 0.02 0.03 0.05 20 6 -0.00 -0.02 -0.02 -0.02 -0.05 -0.05 0.04 0.05 0.05 21 6 -0.01 -0.01 -0.00 -0.02 -0.04 -0.03 0.07 0.04 0.04 22 1 0.02 0.03 0.04 0.03 0.01 0.02 0.04 0.02 -0.02 23 1 0.01 -0.04 -0.03 0.01 -0.09 -0.07 0.06 0.06 0.07 24 1 -0.07 0.01 -0.00 -0.10 -0.02 -0.03 0.14 0.03 0.04 25 6 -0.01 -0.03 -0.04 -0.02 -0.05 -0.04 0.04 0.05 0.05 26 1 0.01 0.05 -0.07 0.04 0.07 -0.11 0.00 -0.01 0.08 27 1 0.01 -0.04 0.04 0.01 -0.08 0.11 0.02 0.07 -0.05 28 1 -0.05 -0.08 -0.08 -0.10 -0.15 -0.12 0.10 0.10 0.08 29 6 -0.00 -0.02 -0.02 -0.01 -0.07 -0.07 0.03 0.07 0.05 30 1 -0.01 -0.02 -0.00 -0.03 -0.04 -0.00 0.02 0.05 0.02 31 1 -0.01 -0.02 -0.05 -0.04 -0.06 -0.16 0.05 0.08 0.09 32 1 0.01 -0.04 -0.02 0.08 -0.14 -0.06 -0.01 0.11 0.05 33 6 0.01 0.00 -0.03 -0.01 -0.02 -0.03 0.00 0.03 0.03 34 6 0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 35 6 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 36 1 0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 37 6 0.02 0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.02 0.00 38 1 0.02 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.01 39 6 0.02 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 -0.02 40 1 0.02 0.02 -0.00 0.01 0.04 0.06 -0.00 -0.02 -0.05 41 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 42 6 0.02 0.05 0.02 0.01 0.05 0.07 -0.01 -0.05 -0.09 43 1 0.02 0.04 0.07 0.02 0.04 0.13 0.01 -0.05 -0.19 44 1 0.02 0.03 0.01 0.02 0.05 0.10 0.00 -0.00 -0.09 45 1 0.04 0.09 0.01 -0.01 0.14 0.05 -0.03 -0.15 -0.07 46 6 0.03 0.05 0.02 0.02 0.05 0.08 -0.02 -0.03 -0.11 47 1 0.00 0.03 0.02 -0.05 -0.04 0.09 0.07 0.07 -0.13 48 1 0.02 0.07 0.05 0.04 0.10 0.20 -0.05 -0.07 -0.24 49 1 0.06 0.07 -0.00 0.09 0.12 0.01 -0.09 -0.10 -0.03 50 6 -0.02 -0.01 0.02 0.01 0.04 -0.00 -0.01 0.03 0.03 51 53 0.01 -0.00 0.01 0.02 -0.01 0.02 -0.02 0.01 -0.01 52 53 -0.00 0.01 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.01 53 53 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 54 53 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 55 7 0.01 -0.02 -0.01 -0.04 0.01 -0.04 0.00 0.02 0.05 56 7 0.00 -0.01 -0.03 -0.01 -0.03 -0.05 0.00 0.04 0.05 57 7 -0.04 -0.03 0.04 -0.00 0.00 0.03 -0.04 -0.02 0.08 58 7 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.01 59 6 0.03 0.02 0.01 0.09 0.16 -0.02 0.09 0.17 0.01 60 1 0.11 -0.06 -0.00 0.12 0.23 0.11 0.17 0.17 0.11 61 1 0.07 0.11 -0.03 0.08 0.14 -0.03 0.11 0.23 -0.01 62 1 -0.04 0.00 0.03 0.14 0.22 -0.12 0.06 0.22 -0.06 63 6 -0.01 0.01 -0.01 -0.05 -0.02 -0.01 -0.05 -0.01 -0.02 64 6 -0.03 0.02 -0.01 0.01 -0.03 0.00 -0.01 -0.02 -0.01 65 6 -0.06 0.06 -0.02 0.04 -0.08 0.02 0.02 -0.04 0.01 66 6 -0.03 0.02 0.00 0.05 -0.03 0.01 0.02 -0.02 0.01 67 1 -0.04 0.02 -0.01 0.10 -0.03 0.04 0.05 -0.02 0.02 68 6 0.00 0.01 0.02 0.02 -0.02 -0.00 0.02 -0.02 0.00 69 1 0.02 0.01 0.02 0.04 -0.02 0.00 0.04 -0.02 0.02 70 6 0.01 0.01 0.02 -0.03 -0.01 -0.02 -0.01 -0.01 -0.00 71 1 0.03 0.01 0.03 -0.04 0.01 -0.02 0.00 -0.01 0.01 72 6 -0.00 0.02 0.01 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 73 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 0.02 -0.02 0.03 74 1 0.16 -0.19 -0.30 -0.05 0.15 0.21 0.04 0.03 0.04 75 1 0.14 0.06 0.32 -0.07 -0.08 -0.14 0.02 -0.04 0.04 76 1 -0.36 0.17 -0.10 0.23 -0.14 0.12 0.03 -0.05 0.05 77 1 0.21 -0.06 0.12 -0.08 -0.03 -0.07 0.03 -0.05 0.00 78 1 -0.27 -0.11 -0.19 0.15 -0.01 0.14 0.02 -0.05 0.04 79 1 -0.12 0.40 0.02 0.09 -0.27 -0.02 0.04 -0.06 -0.01 34 35 36 A A A Frequencies -- 218.5657 219.6687 224.8788 Red. masses -- 4.3458 2.3505 2.5886 Frc consts -- 0.1223 0.0668 0.0771 IR Inten -- 0.5532 1.7950 0.1927 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 13 -0.06 -0.01 -0.06 -0.00 -0.03 -0.03 -0.00 0.03 0.02 3 6 0.01 -0.04 -0.02 0.01 0.01 0.01 -0.02 0.03 0.01 4 6 0.01 -0.04 0.04 0.01 0.01 -0.00 -0.01 0.04 0.01 5 1 0.01 -0.02 0.08 0.00 0.00 -0.02 -0.02 0.05 -0.00 6 6 0.02 -0.03 0.05 0.01 0.01 0.00 -0.01 0.04 0.00 7 1 0.03 -0.02 0.10 0.00 0.01 0.00 -0.00 0.05 0.01 8 6 0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 0.03 -0.01 9 1 0.01 -0.03 0.00 -0.00 0.01 0.01 0.00 0.03 -0.01 10 6 0.01 -0.04 -0.05 0.00 0.01 0.00 -0.01 0.02 -0.01 11 6 0.04 -0.06 0.02 0.00 0.01 -0.03 -0.01 0.02 -0.02 12 1 0.06 -0.05 0.06 0.00 0.00 -0.06 -0.00 0.01 -0.04 13 6 0.03 -0.07 0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 14 1 0.05 -0.07 0.14 0.00 0.00 -0.04 -0.01 0.00 0.00 15 6 -0.00 -0.08 0.00 0.00 0.01 0.02 -0.02 0.01 0.02 16 1 -0.01 -0.10 0.03 0.00 0.01 0.02 -0.02 0.01 0.03 17 6 -0.03 -0.04 -0.06 0.00 0.01 0.02 -0.02 0.01 0.01 18 6 -0.01 -0.04 -0.07 0.00 0.02 0.02 -0.02 0.02 0.01 19 6 0.04 -0.02 0.01 0.02 -0.02 0.00 0.04 -0.02 0.01 20 6 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.05 -0.03 0.01 21 6 0.00 0.02 0.05 0.02 0.02 0.03 0.04 0.03 0.07 22 1 0.02 0.03 0.11 0.08 0.09 0.12 0.20 0.20 0.26 23 1 0.01 0.00 0.03 0.06 -0.05 -0.03 0.14 -0.13 -0.08 24 1 -0.05 0.05 0.04 -0.11 0.05 0.04 -0.26 0.10 0.09 25 6 -0.00 -0.03 -0.04 0.00 -0.03 -0.06 0.01 -0.06 -0.09 26 1 -0.07 -0.06 -0.02 -0.02 0.04 -0.09 -0.06 0.02 -0.12 27 1 0.01 -0.04 -0.12 0.03 -0.06 -0.02 0.05 -0.10 -0.09 28 1 0.04 -0.01 -0.03 -0.02 -0.09 -0.11 0.00 -0.12 -0.16 29 6 0.01 0.01 0.04 0.02 -0.01 0.00 0.05 -0.02 0.02 30 1 0.06 -0.04 -0.05 0.01 -0.00 0.01 0.04 -0.01 0.04 31 1 0.05 -0.02 0.17 0.02 0.00 -0.01 0.05 -0.01 -0.00 32 1 -0.09 0.10 0.04 0.03 -0.02 0.00 0.07 -0.04 0.02 33 6 0.00 0.02 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 34 6 0.01 0.03 0.02 -0.01 0.01 0.02 -0.01 0.03 0.05 35 6 0.01 0.05 0.04 -0.00 0.02 0.04 0.01 0.09 0.13 36 1 0.02 0.06 0.06 0.00 0.03 0.06 0.03 0.14 0.22 37 6 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 38 1 0.00 -0.00 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.01 39 6 -0.00 -0.02 -0.06 -0.02 -0.02 -0.03 -0.04 -0.08 -0.13 40 1 -0.02 -0.06 -0.11 -0.02 -0.04 -0.06 -0.06 -0.15 -0.24 41 6 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.05 42 6 0.01 -0.01 -0.04 -0.03 -0.02 -0.01 -0.06 -0.08 -0.07 43 1 -0.04 0.02 -0.05 -0.06 -0.00 -0.01 -0.15 -0.01 -0.12 44 1 -0.02 -0.04 -0.11 -0.04 -0.05 -0.03 -0.10 -0.15 -0.15 45 1 0.08 -0.05 -0.04 0.00 -0.04 -0.01 0.04 -0.18 -0.05 46 6 0.01 0.04 -0.02 -0.01 0.01 0.01 0.00 0.05 0.05 47 1 0.02 0.06 -0.02 -0.02 0.02 0.02 -0.07 0.05 0.08 48 1 -0.01 0.05 -0.02 -0.01 0.01 0.02 -0.00 0.10 0.13 49 1 0.03 0.03 -0.01 0.02 0.01 0.02 0.11 0.08 0.03 50 6 -0.08 -0.00 -0.10 -0.07 0.02 -0.01 0.03 -0.01 0.02 51 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 53 53 -0.01 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.01 54 53 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 55 7 0.03 -0.04 0.00 0.01 0.00 -0.00 -0.01 0.02 -0.00 56 7 0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 57 7 -0.10 -0.04 -0.08 -0.01 0.01 -0.00 -0.01 0.00 0.01 58 7 -0.10 0.01 -0.07 -0.04 0.02 -0.05 0.03 -0.00 0.03 59 6 -0.00 0.02 -0.14 -0.13 0.03 0.01 0.05 -0.02 0.01 60 1 -0.00 0.08 -0.06 -0.05 -0.10 -0.08 0.03 0.02 0.04 61 1 -0.04 -0.04 -0.19 -0.06 0.18 0.05 0.03 -0.07 -0.01 62 1 0.09 0.05 -0.18 -0.29 -0.00 0.07 0.11 -0.01 -0.00 63 6 -0.07 0.02 -0.04 -0.04 0.01 -0.05 0.03 -0.01 0.03 64 6 -0.00 0.04 0.03 -0.04 0.01 -0.03 0.02 -0.02 0.00 65 6 -0.03 0.12 0.03 0.16 0.00 0.06 -0.05 -0.05 -0.04 66 6 0.09 0.03 0.09 -0.10 0.01 -0.05 0.02 -0.02 -0.01 67 1 0.21 0.02 0.15 -0.15 0.02 -0.06 0.02 -0.02 -0.02 68 6 -0.00 0.05 0.04 -0.00 -0.02 0.00 0.00 -0.01 -0.02 69 1 0.03 0.04 0.06 0.00 -0.03 0.01 -0.01 -0.01 -0.03 70 6 -0.11 0.06 -0.05 0.11 -0.04 0.05 -0.02 -0.01 -0.01 71 1 -0.16 0.05 -0.08 0.21 -0.06 0.11 -0.04 0.01 -0.03 72 6 -0.08 0.05 -0.03 0.04 -0.02 0.00 0.00 -0.01 0.01 73 6 0.06 0.05 0.12 0.04 -0.02 -0.00 -0.02 -0.01 -0.03 74 1 0.17 0.21 0.13 0.15 -0.14 -0.17 -0.09 -0.00 0.03 75 1 0.08 -0.01 0.18 0.14 0.01 0.21 -0.07 -0.02 -0.13 76 1 0.08 -0.06 0.21 -0.17 0.06 -0.05 0.06 -0.02 -0.04 77 1 -0.18 0.19 0.03 0.02 0.07 0.07 0.04 -0.10 -0.05 78 1 0.08 0.23 0.03 0.32 0.10 0.29 -0.14 -0.12 -0.11 79 1 -0.02 0.00 0.04 0.34 -0.19 -0.09 -0.12 0.04 0.02 37 38 39 A A A Frequencies -- 232.4223 237.3744 241.5938 Red. masses -- 2.0645 2.1068 2.3660 Frc consts -- 0.0657 0.0699 0.0814 IR Inten -- 1.2594 0.7878 0.6622 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.05 -0.02 -0.04 -0.02 0.01 0.02 -0.00 -0.01 2 13 0.01 -0.03 -0.01 0.03 -0.04 -0.00 0.01 -0.03 -0.01 3 6 0.01 0.02 0.05 -0.01 0.01 -0.04 0.01 -0.02 0.01 4 6 0.01 0.01 0.04 -0.01 0.01 -0.06 0.01 -0.02 0.02 5 1 0.01 0.01 0.03 -0.01 0.00 -0.09 0.01 -0.02 0.04 6 6 -0.01 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.03 -0.02 7 1 -0.01 -0.01 -0.06 -0.01 0.02 0.01 -0.00 -0.04 -0.04 8 6 -0.01 -0.00 -0.03 -0.00 0.03 0.04 -0.00 -0.03 -0.02 9 1 -0.01 -0.01 -0.07 0.01 0.03 0.08 -0.01 -0.04 -0.05 10 6 -0.00 0.01 0.02 -0.01 0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.01 0.00 -0.02 0.02 -0.04 0.00 -0.00 0.04 12 1 -0.01 0.01 -0.01 -0.03 0.01 -0.08 -0.00 0.00 0.08 13 6 -0.00 0.01 -0.01 -0.02 0.02 -0.04 0.01 0.00 -0.00 14 1 -0.01 0.01 -0.02 -0.02 0.02 -0.08 -0.00 0.01 -0.00 15 6 0.00 0.01 -0.01 -0.00 0.03 0.03 0.01 -0.01 -0.04 16 1 0.00 0.01 -0.03 0.01 0.05 0.04 0.01 -0.01 -0.08 17 6 0.01 0.01 0.02 0.01 0.02 0.04 0.02 -0.01 -0.01 18 6 0.01 0.01 0.04 0.00 0.01 0.01 0.01 -0.02 0.00 19 6 -0.02 -0.01 0.01 0.02 0.02 -0.02 -0.07 0.03 -0.02 20 6 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.06 0.03 -0.02 21 6 0.01 0.04 0.02 0.00 -0.05 -0.05 -0.02 -0.04 -0.09 22 1 0.12 0.17 0.12 -0.11 -0.17 -0.17 -0.08 -0.08 -0.21 23 1 0.09 -0.09 -0.09 -0.08 0.08 0.06 -0.05 0.01 -0.04 24 1 -0.18 0.06 0.04 0.21 -0.08 -0.07 0.11 -0.11 -0.08 25 6 0.01 0.04 0.03 -0.00 -0.03 -0.04 -0.00 0.06 0.13 26 1 0.10 0.17 -0.04 -0.10 -0.18 0.03 0.04 -0.17 0.24 27 1 0.02 0.02 0.20 -0.02 -0.02 -0.23 -0.07 0.14 -0.03 28 1 -0.08 -0.06 -0.06 0.09 0.07 0.04 0.08 0.24 0.31 29 6 0.01 0.00 -0.06 -0.01 -0.00 0.05 -0.03 -0.00 -0.05 30 1 -0.11 0.10 0.14 0.11 -0.09 -0.13 -0.08 0.06 0.06 31 1 -0.07 0.08 -0.34 0.07 -0.07 0.31 -0.08 0.03 -0.21 32 1 0.24 -0.19 -0.05 -0.23 0.17 0.04 0.10 -0.11 -0.05 33 6 -0.01 -0.03 -0.04 0.01 0.03 0.03 0.00 -0.01 -0.01 34 6 -0.01 -0.04 -0.03 0.01 0.03 0.03 0.02 0.02 0.03 35 6 -0.01 -0.02 0.00 0.00 0.01 0.01 0.02 0.07 0.10 36 1 -0.00 -0.01 0.02 0.00 0.01 0.01 0.04 0.13 0.18 37 6 -0.00 0.00 0.04 -0.00 -0.01 -0.03 0.00 0.00 -0.00 38 1 0.00 0.03 0.08 -0.01 -0.04 -0.06 0.00 0.00 -0.00 39 6 -0.01 -0.00 0.02 -0.00 -0.01 -0.02 -0.02 -0.06 -0.10 40 1 0.00 0.02 0.05 -0.01 -0.02 -0.05 -0.04 -0.11 -0.16 41 6 -0.02 -0.03 -0.02 0.01 0.02 0.02 0.00 -0.02 -0.02 42 6 -0.02 -0.02 0.01 -0.01 0.00 0.01 0.03 -0.04 -0.06 43 1 0.01 -0.04 -0.00 -0.06 0.03 0.03 0.01 -0.02 -0.12 44 1 0.00 0.01 0.07 -0.03 -0.05 -0.04 0.01 -0.03 -0.12 45 1 -0.09 -0.00 0.01 0.05 -0.00 0.00 0.08 -0.13 -0.05 46 6 -0.02 -0.03 0.00 0.01 0.02 0.03 0.04 0.06 0.12 47 1 -0.03 0.02 0.02 -0.01 -0.06 0.02 -0.10 -0.08 0.15 48 1 -0.01 -0.05 -0.03 0.03 0.04 0.09 0.07 0.15 0.33 49 1 -0.00 -0.07 0.05 0.01 0.06 -0.03 0.18 0.17 0.00 50 6 -0.02 -0.00 0.00 -0.01 0.01 0.03 0.01 0.00 -0.00 51 53 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 52 53 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 53 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 53 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 55 7 0.01 0.01 0.04 -0.02 0.01 -0.04 -0.00 -0.01 0.01 56 7 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.01 -0.02 57 7 0.02 0.00 0.00 0.04 0.01 0.03 0.03 -0.00 -0.00 58 7 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.00 59 6 -0.07 -0.04 0.02 -0.08 -0.02 0.06 -0.00 0.01 0.00 60 1 0.04 -0.24 -0.13 0.02 -0.19 -0.07 -0.01 0.01 0.00 61 1 0.02 0.18 0.04 0.01 0.18 0.10 0.00 0.02 0.02 62 1 -0.29 -0.11 0.14 -0.28 -0.07 0.16 -0.02 0.02 0.00 63 6 -0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.01 0.00 -0.00 64 6 0.03 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.01 0.00 65 6 -0.04 0.03 -0.03 -0.03 0.01 -0.03 0.02 0.03 0.02 66 6 0.09 -0.01 0.04 0.08 -0.02 0.03 -0.02 0.01 0.00 67 1 0.16 -0.01 0.08 0.14 -0.02 0.07 -0.02 0.01 -0.00 68 6 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.01 0.01 69 1 0.01 -0.01 0.00 0.01 -0.02 -0.00 0.00 0.01 0.01 70 6 -0.08 0.00 -0.06 -0.06 -0.01 -0.06 0.01 0.01 0.01 71 1 -0.13 0.00 -0.09 -0.11 -0.01 -0.09 0.03 0.00 0.02 72 6 -0.02 -0.00 -0.03 -0.01 -0.01 -0.03 0.00 0.01 0.00 73 6 0.08 -0.02 0.04 0.09 -0.04 0.02 -0.01 0.02 0.01 74 1 0.17 0.05 0.01 0.20 -0.00 -0.04 -0.01 0.01 0.00 75 1 0.11 -0.07 0.11 0.14 -0.08 0.14 -0.00 0.03 0.03 76 1 0.07 -0.06 0.07 0.03 -0.05 0.04 -0.03 0.02 0.01 77 1 -0.07 0.04 -0.04 -0.05 0.02 -0.05 -0.02 0.05 0.03 78 1 -0.04 0.05 -0.09 -0.04 0.02 -0.08 0.06 0.06 0.05 79 1 -0.09 0.03 0.02 -0.08 0.01 0.01 0.05 -0.01 -0.01 40 41 42 A A A Frequencies -- 249.3642 263.1478 274.9247 Red. masses -- 2.9895 1.4638 2.9083 Frc consts -- 0.1095 0.0597 0.1295 IR Inten -- 2.9887 0.9970 4.0620 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.09 -0.06 -0.03 -0.02 0.01 -0.03 -0.03 0.01 2 13 -0.03 0.04 0.01 -0.03 0.08 0.02 -0.06 0.17 0.03 3 6 0.01 0.01 0.01 0.01 -0.02 -0.01 0.04 -0.01 0.05 4 6 -0.00 -0.02 0.03 0.01 -0.02 0.01 0.03 -0.03 0.05 5 1 0.00 -0.03 0.04 0.01 -0.01 0.02 0.04 -0.04 0.05 6 6 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.02 -0.04 -0.01 7 1 -0.01 -0.03 0.00 0.02 -0.02 0.03 0.00 -0.06 -0.05 8 6 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.03 9 1 -0.03 -0.01 -0.03 0.00 -0.01 -0.00 -0.03 -0.03 -0.09 10 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.02 0.01 0.02 11 6 0.01 -0.02 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 12 1 0.04 -0.01 0.02 0.02 -0.01 0.03 0.03 -0.00 -0.02 13 6 -0.00 -0.04 0.02 0.02 -0.01 0.01 0.02 -0.01 -0.01 14 1 0.01 -0.05 0.03 0.02 -0.01 0.04 0.02 -0.02 -0.04 15 6 -0.02 -0.05 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 16 1 -0.03 -0.06 -0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.02 17 6 -0.03 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 0.03 18 6 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.02 0.02 0.05 19 6 0.03 -0.01 -0.02 -0.01 -0.00 0.00 0.02 -0.00 -0.01 20 6 0.03 0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.02 21 6 0.03 -0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.02 -0.06 22 1 -0.04 -0.07 -0.15 -0.03 -0.02 0.01 -0.04 -0.04 -0.09 23 1 -0.01 0.07 0.01 -0.03 0.02 0.03 -0.03 -0.00 -0.07 24 1 0.17 -0.03 -0.06 0.01 0.01 0.00 0.01 -0.06 -0.04 25 6 0.02 0.01 -0.06 -0.01 -0.00 0.02 -0.00 0.01 -0.02 26 1 -0.10 -0.19 0.04 0.01 0.01 0.01 -0.04 -0.08 0.02 27 1 -0.02 0.05 -0.32 -0.00 -0.01 0.04 -0.02 0.03 -0.12 28 1 0.17 0.16 0.06 -0.02 -0.01 0.01 0.06 0.08 0.03 29 6 -0.00 0.05 0.03 -0.01 -0.01 -0.02 -0.01 0.02 0.00 30 1 0.09 -0.03 -0.14 -0.02 -0.00 0.01 -0.09 0.10 0.17 31 1 0.08 0.00 0.27 -0.02 -0.01 -0.06 -0.04 0.11 -0.17 32 1 -0.21 0.21 0.02 0.04 -0.03 -0.02 0.10 -0.14 0.03 33 6 -0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 -0.00 34 6 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 35 6 -0.00 -0.03 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 36 1 0.00 -0.01 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 37 6 -0.02 -0.03 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 38 1 -0.02 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.00 39 6 -0.02 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 40 1 -0.00 0.01 0.03 -0.00 -0.01 -0.01 0.01 0.01 0.01 41 6 -0.03 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 42 6 -0.12 -0.02 0.10 0.03 0.01 -0.02 0.01 0.01 0.01 43 1 -0.21 0.03 0.17 0.05 -0.00 -0.04 -0.00 0.01 0.03 44 1 -0.12 -0.15 0.14 0.03 0.04 -0.04 0.00 -0.00 -0.00 45 1 -0.12 0.06 0.08 0.05 -0.02 -0.02 0.02 0.03 0.00 46 6 -0.03 -0.07 0.10 0.01 0.02 -0.02 0.01 0.00 0.01 47 1 -0.12 -0.14 0.12 0.03 0.03 -0.03 -0.01 -0.02 0.01 48 1 0.06 -0.08 0.18 -0.01 0.03 -0.04 0.02 0.01 0.03 49 1 -0.02 -0.04 0.07 0.00 0.02 -0.03 0.01 0.02 -0.00 50 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 51 53 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 53 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 53 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 55 7 0.08 0.01 0.01 -0.00 -0.02 -0.00 0.03 -0.03 0.00 56 7 0.03 -0.00 -0.04 -0.01 -0.00 0.01 0.00 -0.00 -0.00 57 7 -0.07 -0.02 0.01 -0.03 0.01 0.01 -0.07 0.02 0.02 58 7 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.04 -0.02 59 6 0.03 0.01 -0.02 0.02 0.03 -0.00 -0.10 0.07 0.03 60 1 0.14 -0.11 -0.04 0.34 -0.37 -0.19 -0.30 0.34 0.18 61 1 0.09 0.16 -0.06 0.23 0.52 -0.02 -0.22 -0.24 0.09 62 1 -0.09 -0.01 0.02 -0.42 -0.06 0.17 0.17 0.16 -0.13 63 6 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.02 64 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 65 6 0.01 -0.02 0.00 0.00 -0.05 -0.01 -0.01 -0.08 -0.04 66 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.05 -0.02 -0.00 67 1 -0.03 0.00 -0.02 -0.01 0.00 -0.02 0.07 -0.02 0.03 68 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.05 -0.02 69 1 0.01 0.00 -0.00 0.03 0.00 0.00 0.01 -0.06 -0.01 70 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 -0.05 -0.04 71 1 0.03 0.01 0.02 0.02 0.01 0.02 -0.04 -0.04 -0.05 72 6 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.02 73 6 -0.02 0.00 -0.02 -0.00 -0.01 -0.03 0.09 -0.08 -0.02 74 1 -0.09 0.03 0.06 -0.08 0.05 0.08 0.23 -0.12 -0.16 75 1 -0.07 -0.01 -0.13 -0.08 -0.06 -0.19 0.17 -0.11 0.18 76 1 0.09 -0.02 -0.01 0.17 -0.05 -0.02 -0.06 -0.02 -0.05 77 1 0.02 -0.03 -0.01 0.05 -0.08 -0.03 0.06 -0.12 -0.09 78 1 -0.00 -0.04 0.02 -0.03 -0.09 0.01 -0.07 -0.14 -0.04 79 1 0.01 -0.03 -0.01 0.00 -0.03 -0.01 -0.03 -0.05 -0.02 43 44 45 A A A Frequencies -- 278.8792 285.0328 294.2077 Red. masses -- 3.1294 1.7836 2.3781 Frc consts -- 0.1434 0.0854 0.1213 IR Inten -- 0.7319 0.5957 2.4679 Atom AN X Y Z X Y Z X Y Z 1 13 -0.09 -0.04 0.01 -0.05 -0.03 -0.00 0.03 0.01 -0.03 2 13 0.04 -0.07 -0.00 -0.00 0.02 0.00 0.03 0.01 0.02 3 6 -0.00 0.03 0.09 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 4 6 0.01 0.06 0.19 0.00 -0.01 -0.02 0.00 0.02 0.05 5 1 0.02 0.07 0.27 0.00 -0.01 -0.03 0.00 0.04 0.13 6 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.04 7 1 -0.02 0.01 -0.05 0.00 -0.00 0.01 0.02 0.03 0.10 8 6 -0.03 -0.02 -0.16 0.00 -0.00 0.01 0.00 -0.01 -0.06 9 1 -0.04 -0.06 -0.34 0.01 -0.00 0.03 0.01 -0.01 -0.06 10 6 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.07 11 6 -0.00 0.02 0.11 0.00 -0.00 -0.00 0.01 0.01 0.09 12 1 0.01 0.04 0.21 -0.00 -0.00 -0.00 0.02 0.04 0.25 13 6 -0.01 0.01 0.03 0.00 0.00 -0.00 0.01 0.01 0.04 14 1 -0.01 0.02 0.08 0.00 0.00 -0.00 0.02 0.03 0.14 15 6 -0.02 -0.02 -0.12 0.01 0.00 0.00 -0.01 -0.02 -0.12 16 1 -0.03 -0.04 -0.21 0.01 0.00 0.01 -0.01 -0.03 -0.15 17 6 -0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.07 18 6 -0.01 0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.03 -0.10 19 6 0.04 -0.00 -0.03 -0.01 0.02 -0.01 -0.03 -0.02 0.00 20 6 0.03 0.01 -0.05 0.01 0.03 0.00 -0.01 -0.01 0.01 21 6 -0.00 -0.01 -0.07 0.04 -0.01 -0.05 0.02 0.06 0.09 22 1 0.06 0.06 -0.02 0.27 0.28 0.09 -0.01 0.02 0.10 23 1 0.03 -0.07 -0.17 0.20 -0.27 -0.32 0.00 0.09 0.18 24 1 -0.12 -0.03 -0.04 -0.35 -0.05 0.04 0.08 0.15 0.03 25 6 -0.00 -0.02 -0.14 0.04 0.07 0.06 -0.01 -0.01 0.04 26 1 -0.17 -0.20 -0.04 0.10 0.05 0.06 0.05 0.05 0.01 27 1 -0.02 -0.01 -0.40 0.00 0.11 0.08 0.01 -0.04 0.15 28 1 0.14 0.11 -0.03 0.06 0.09 0.08 -0.09 -0.06 0.01 29 6 0.01 0.04 0.04 -0.00 0.03 0.10 0.00 -0.03 -0.07 30 1 -0.05 0.13 0.22 0.14 -0.04 -0.07 0.15 -0.18 -0.36 31 1 0.01 0.14 -0.09 0.08 -0.04 0.38 0.04 -0.20 0.23 32 1 0.07 -0.15 0.08 -0.25 0.17 0.11 -0.17 0.27 -0.11 33 6 0.01 0.00 -0.00 -0.01 -0.06 -0.08 -0.01 -0.01 -0.01 34 6 0.01 0.01 -0.01 -0.01 -0.05 -0.07 -0.01 -0.01 -0.00 35 6 0.00 -0.00 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 36 1 0.00 -0.01 -0.04 0.01 0.02 0.04 -0.00 0.01 0.02 37 6 0.00 0.01 -0.01 0.01 0.04 0.06 -0.00 -0.00 0.00 38 1 -0.00 0.01 -0.01 0.03 0.10 0.15 -0.00 -0.00 0.00 39 6 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 40 1 0.01 0.03 0.04 0.01 0.03 0.06 -0.01 -0.01 -0.01 41 6 0.01 0.01 0.00 -0.01 -0.05 -0.07 -0.00 -0.01 -0.00 42 6 -0.01 0.04 0.04 0.00 0.02 0.01 0.01 -0.01 -0.01 43 1 -0.05 0.05 0.11 0.05 -0.01 0.07 0.03 -0.02 -0.02 44 1 -0.02 -0.03 0.03 0.03 0.04 0.06 0.01 0.02 -0.01 45 1 0.02 0.11 0.02 -0.05 0.10 -0.00 -0.00 -0.02 -0.01 46 6 0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.01 47 1 0.01 0.00 -0.01 -0.05 0.03 0.06 0.01 0.02 -0.01 48 1 0.00 -0.01 -0.02 0.01 0.03 0.07 -0.02 0.00 -0.03 49 1 -0.01 -0.01 -0.00 0.10 0.01 0.04 0.00 -0.00 -0.00 50 6 0.02 -0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.04 51 53 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 53 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 55 7 -0.02 0.01 -0.03 -0.02 -0.01 -0.02 -0.02 -0.00 -0.00 56 7 0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 57 7 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 0.03 58 7 0.01 -0.01 0.01 -0.00 0.00 0.00 0.03 0.01 0.00 59 6 0.03 0.02 0.02 -0.00 0.01 0.00 -0.06 0.13 0.09 60 1 0.09 -0.05 -0.01 0.02 -0.02 -0.01 -0.10 0.22 0.16 61 1 0.07 0.12 0.03 0.01 0.05 0.01 -0.06 0.09 0.19 62 1 -0.07 0.01 0.05 -0.04 0.01 0.01 -0.06 0.21 -0.02 63 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 64 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 65 6 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 66 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 67 1 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 68 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 69 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.01 70 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 71 1 0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.02 72 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 73 6 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.03 -0.02 0.00 74 1 -0.04 0.02 0.03 0.01 -0.00 -0.00 0.09 -0.06 -0.07 75 1 -0.03 0.03 -0.02 0.00 -0.01 -0.00 0.08 -0.01 0.11 76 1 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.07 0.01 -0.01 77 1 -0.02 0.03 0.02 0.01 -0.01 -0.00 0.01 -0.02 -0.03 78 1 0.02 0.04 0.01 -0.00 -0.01 0.00 -0.02 -0.02 -0.03 79 1 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.00 46 47 48 A A A Frequencies -- 308.9089 313.0430 316.7302 Red. masses -- 1.3207 3.1052 2.9312 Frc consts -- 0.0743 0.1793 0.1733 IR Inten -- 0.5327 5.4733 13.3262 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.02 2 13 -0.00 0.00 0.00 -0.01 -0.06 -0.05 -0.03 -0.02 -0.05 3 6 0.01 0.01 0.04 0.00 -0.01 -0.05 0.01 0.01 0.10 4 6 0.01 0.00 0.06 -0.01 -0.02 -0.05 0.01 0.02 0.08 5 1 0.01 -0.00 0.05 -0.00 -0.03 -0.06 0.01 0.02 0.06 6 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.03 7 1 -0.01 -0.02 -0.01 -0.00 -0.00 0.06 0.00 -0.02 -0.13 8 6 -0.01 -0.01 -0.04 -0.00 0.00 0.03 0.01 -0.01 -0.04 9 1 -0.02 -0.02 -0.09 -0.01 0.02 0.10 -0.00 -0.03 -0.15 10 6 -0.00 0.00 0.01 -0.01 -0.00 -0.03 0.02 0.01 0.08 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.03 12 1 -0.00 0.00 0.01 0.02 -0.00 0.02 -0.02 -0.03 -0.14 13 6 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 0.00 -0.03 14 1 -0.01 -0.00 0.00 0.01 -0.01 0.06 -0.00 -0.01 -0.13 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.02 0.05 16 1 -0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.01 17 6 -0.00 -0.00 0.01 -0.02 -0.01 -0.04 0.01 0.02 0.07 18 6 0.01 0.01 0.03 -0.01 -0.01 -0.06 0.02 0.02 0.14 19 6 -0.00 0.02 -0.01 0.02 0.03 0.00 -0.03 -0.05 0.00 20 6 -0.00 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.02 21 6 0.01 -0.04 -0.09 -0.03 -0.05 -0.05 0.06 0.07 0.05 22 1 -0.08 -0.12 -0.23 -0.00 -0.01 -0.04 -0.04 -0.05 -0.03 23 1 -0.04 0.05 -0.02 -0.02 -0.08 -0.16 0.00 0.16 0.25 24 1 0.19 -0.11 -0.08 -0.12 -0.12 -0.00 0.28 0.14 -0.03 25 6 0.01 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 26 1 0.19 0.46 -0.24 0.04 0.10 -0.04 -0.02 -0.07 0.01 27 1 0.08 -0.03 0.44 0.02 -0.01 0.10 -0.02 0.03 -0.10 28 1 -0.24 -0.27 -0.30 -0.05 -0.06 -0.06 0.06 0.06 0.02 29 6 0.01 0.00 0.04 0.01 0.01 0.07 -0.01 -0.01 -0.10 30 1 0.10 -0.03 -0.04 -0.07 0.11 0.25 0.09 -0.14 -0.35 31 1 0.05 -0.05 0.19 -0.02 0.11 -0.11 0.03 -0.12 0.16 32 1 -0.12 0.07 0.04 0.11 -0.18 0.10 -0.17 0.26 -0.14 33 6 -0.00 0.01 0.01 0.01 0.03 0.02 -0.02 -0.05 -0.05 34 6 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.02 -0.03 -0.03 35 6 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 36 1 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.00 0.03 0.05 37 6 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 38 1 0.00 -0.02 -0.01 -0.00 -0.02 -0.02 0.01 0.04 0.06 39 6 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 40 1 -0.00 -0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 41 6 -0.00 0.01 0.01 0.00 0.02 0.01 -0.01 -0.03 -0.03 42 6 0.00 -0.03 -0.03 -0.03 -0.02 -0.00 0.05 0.03 0.00 43 1 0.02 -0.04 -0.08 -0.05 -0.00 -0.03 0.10 -0.00 0.05 44 1 0.01 0.01 -0.02 -0.03 -0.04 0.00 0.05 0.08 -0.01 45 1 -0.02 -0.09 -0.02 -0.03 -0.05 0.00 0.05 0.09 -0.01 46 6 -0.00 0.01 0.02 -0.00 -0.03 0.01 0.01 0.05 -0.01 47 1 -0.02 -0.03 0.02 -0.01 -0.04 0.01 0.01 0.06 -0.01 48 1 0.01 0.02 0.05 0.03 -0.05 0.01 -0.04 0.10 0.02 49 1 0.00 0.03 -0.01 -0.04 -0.03 0.01 0.09 0.08 -0.03 50 6 -0.00 -0.00 0.00 -0.02 0.02 -0.05 -0.00 0.02 -0.07 51 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 54 53 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 55 7 0.01 0.00 0.00 0.03 0.00 -0.01 -0.03 -0.01 0.03 56 7 -0.01 0.02 0.01 0.02 0.03 0.02 -0.03 -0.05 -0.03 57 7 -0.01 -0.00 0.00 -0.02 -0.01 -0.03 0.00 0.01 -0.06 58 7 -0.00 -0.00 0.00 0.00 0.02 -0.04 -0.01 0.02 -0.04 59 6 0.01 -0.02 -0.01 -0.09 0.14 -0.01 -0.04 -0.01 -0.08 60 1 0.01 -0.02 -0.01 -0.05 0.11 -0.01 -0.05 -0.04 -0.13 61 1 0.00 -0.02 -0.02 -0.03 0.25 0.11 -0.03 0.01 -0.05 62 1 0.03 -0.02 0.00 -0.24 0.19 -0.06 -0.08 -0.03 -0.04 63 6 -0.01 0.00 -0.00 0.14 -0.01 0.08 0.07 -0.00 0.05 64 6 -0.01 0.00 -0.00 0.13 -0.01 0.10 0.07 -0.00 0.06 65 6 0.00 0.00 0.00 -0.06 -0.06 0.01 -0.04 -0.05 0.01 66 6 -0.00 0.00 -0.00 0.01 0.01 0.03 0.00 0.01 0.02 67 1 0.00 -0.00 0.00 -0.08 0.02 -0.03 -0.05 0.02 -0.02 68 6 0.01 0.00 0.00 -0.11 0.02 -0.04 -0.07 0.02 -0.02 69 1 0.01 -0.00 0.01 -0.30 0.04 -0.14 -0.17 0.03 -0.07 70 6 -0.00 0.00 -0.00 0.02 0.00 0.02 0.01 0.01 0.02 71 1 0.00 0.00 0.00 -0.06 0.00 -0.03 -0.03 0.01 -0.01 72 6 -0.01 0.00 -0.00 0.13 -0.01 0.08 0.07 -0.00 0.05 73 6 0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.01 74 1 0.00 0.01 0.00 -0.12 -0.12 -0.02 -0.09 -0.05 0.00 75 1 -0.00 -0.01 -0.01 -0.03 0.12 -0.04 -0.04 0.07 -0.06 76 1 0.01 -0.01 0.00 -0.09 0.10 -0.06 -0.02 0.06 -0.04 77 1 0.00 0.01 0.01 -0.05 -0.07 -0.11 -0.01 -0.07 -0.07 78 1 0.01 0.01 0.01 -0.13 -0.09 -0.12 -0.09 -0.09 -0.05 79 1 0.01 0.00 -0.01 -0.22 -0.06 0.15 -0.13 -0.05 0.09 49 50 51 A A A Frequencies -- 329.5133 340.3808 348.4573 Red. masses -- 2.2423 3.1948 2.6044 Frc consts -- 0.1434 0.2181 0.1863 IR Inten -- 5.7431 5.2175 11.2324 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.02 -0.01 0.00 0.01 -0.00 0.05 0.02 0.03 2 13 -0.00 0.01 -0.00 0.01 0.10 0.01 0.01 -0.02 0.01 3 6 -0.00 -0.00 0.01 -0.02 0.01 0.02 -0.01 -0.00 -0.01 4 6 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.04 5 1 -0.00 0.00 0.01 -0.03 0.02 -0.03 -0.02 0.02 -0.05 6 6 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 0.02 0.01 7 1 0.00 -0.00 -0.02 -0.00 0.03 -0.03 0.02 0.04 0.05 8 6 0.00 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 0.02 9 1 0.00 -0.01 -0.03 0.03 -0.01 0.01 0.03 0.03 0.07 10 6 0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.01 -0.05 11 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 -0.00 12 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.06 0.00 0.01 0.04 13 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 14 1 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.02 0.08 15 6 0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 -0.02 16 1 0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 17 6 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.00 -0.04 18 6 0.00 -0.00 0.02 -0.01 -0.02 0.03 -0.02 -0.01 -0.05 19 6 -0.05 0.00 -0.02 -0.00 -0.01 0.01 0.02 -0.04 0.04 20 6 -0.05 0.00 -0.04 0.01 -0.01 0.01 0.05 -0.03 0.02 21 6 0.04 -0.02 -0.10 0.02 -0.01 -0.00 0.01 -0.06 0.00 22 1 0.27 0.28 -0.00 -0.02 -0.05 -0.05 -0.12 -0.21 -0.11 23 1 0.23 -0.29 -0.29 -0.01 0.02 0.03 -0.09 0.09 0.09 24 1 -0.29 -0.05 -0.02 0.09 -0.03 -0.01 0.23 -0.11 -0.01 25 6 -0.03 0.02 -0.03 0.01 0.01 -0.04 0.06 0.02 -0.09 26 1 -0.07 -0.08 0.02 -0.01 0.03 -0.05 -0.00 0.06 -0.10 27 1 -0.07 0.06 -0.14 0.00 0.02 -0.04 0.02 0.07 -0.13 28 1 0.04 0.10 0.04 0.04 -0.01 -0.06 0.17 0.00 -0.14 29 6 0.00 -0.07 -0.01 -0.00 0.02 0.02 -0.03 0.09 0.05 30 1 0.15 -0.10 -0.09 -0.04 0.03 0.06 -0.21 0.13 0.17 31 1 -0.00 -0.19 0.13 0.00 0.06 -0.01 0.01 0.27 -0.08 32 1 -0.08 -0.01 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.07 33 6 -0.01 0.02 0.10 -0.00 -0.01 -0.01 -0.05 -0.08 -0.02 34 6 0.00 0.02 0.11 -0.00 -0.01 -0.01 -0.04 -0.08 -0.03 35 6 -0.03 -0.03 0.02 -0.00 0.00 0.00 -0.05 -0.04 0.03 36 1 -0.04 -0.07 -0.05 -0.00 0.01 0.01 -0.04 0.00 0.07 37 6 -0.04 -0.07 -0.02 -0.00 0.00 0.01 -0.04 -0.01 0.08 38 1 -0.06 -0.13 -0.12 -0.00 0.01 0.02 -0.02 0.05 0.16 39 6 -0.01 -0.01 0.06 -0.00 -0.00 -0.00 -0.04 -0.06 0.02 40 1 -0.01 -0.03 0.03 -0.00 -0.00 0.00 -0.04 -0.04 0.05 41 6 -0.01 0.02 0.09 -0.00 -0.01 -0.01 -0.06 -0.07 -0.02 42 6 0.11 -0.01 -0.02 0.00 0.01 0.00 0.10 0.02 0.00 43 1 0.16 -0.03 -0.07 0.01 0.00 0.01 0.23 -0.06 0.08 44 1 0.08 0.09 -0.13 0.01 0.01 0.00 0.10 0.14 -0.03 45 1 0.21 -0.11 -0.00 0.00 0.02 -0.00 0.12 0.10 -0.01 46 6 -0.03 0.06 -0.07 0.00 0.02 -0.00 -0.02 0.16 -0.05 47 1 0.12 0.10 -0.14 0.00 0.02 -0.00 0.05 0.20 -0.07 48 1 -0.13 0.08 -0.16 -0.01 0.03 0.01 -0.19 0.28 -0.02 49 1 -0.09 0.06 -0.08 0.02 0.02 -0.01 0.14 0.23 -0.10 50 6 0.00 0.00 -0.01 0.09 -0.03 -0.06 -0.00 0.00 0.02 51 53 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 53 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 54 53 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 55 7 -0.01 -0.00 0.00 -0.03 0.01 0.01 -0.01 -0.00 0.03 56 7 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.04 0.03 57 7 0.01 0.00 -0.01 0.06 -0.02 -0.05 0.00 0.01 0.01 58 7 0.00 0.00 -0.01 0.12 -0.01 -0.05 -0.00 0.00 0.01 59 6 -0.01 -0.00 -0.01 -0.01 0.08 0.00 -0.00 0.01 0.02 60 1 -0.03 0.01 -0.01 0.02 0.02 -0.04 -0.01 0.03 0.04 61 1 -0.02 -0.02 -0.00 0.06 0.21 0.15 -0.01 -0.01 0.02 62 1 0.00 -0.00 -0.01 -0.20 0.11 -0.03 0.02 0.02 0.00 63 6 0.00 -0.00 0.00 0.03 -0.07 -0.02 -0.01 0.01 0.00 64 6 0.00 -0.00 0.00 0.01 -0.06 -0.03 -0.01 0.01 -0.00 65 6 -0.00 -0.01 0.00 0.01 0.11 -0.01 -0.00 -0.01 0.00 66 6 0.00 0.00 0.00 -0.00 -0.07 -0.04 -0.00 0.01 0.00 67 1 -0.00 0.00 0.00 -0.01 -0.07 -0.05 0.01 0.01 0.01 68 6 -0.00 0.00 -0.00 0.02 -0.06 -0.04 0.00 0.01 0.01 69 1 -0.01 -0.00 -0.00 0.03 -0.07 -0.03 0.02 0.01 0.01 70 6 0.00 -0.00 -0.00 0.02 -0.06 -0.05 -0.01 0.01 0.00 71 1 -0.00 -0.00 -0.00 0.02 -0.05 -0.05 -0.00 0.01 0.01 72 6 0.00 -0.00 0.00 -0.01 -0.07 -0.02 -0.01 0.01 -0.00 73 6 -0.00 0.00 0.00 -0.16 0.05 0.20 0.03 -0.01 -0.03 74 1 -0.00 -0.00 0.00 -0.15 0.07 0.21 0.04 -0.01 -0.03 75 1 0.00 0.01 0.01 -0.08 0.29 0.30 0.02 -0.05 -0.02 76 1 -0.01 0.00 0.01 -0.36 -0.07 0.32 0.05 0.01 -0.04 77 1 0.00 -0.01 -0.00 -0.08 0.16 0.12 0.02 -0.03 -0.01 78 1 -0.01 -0.01 -0.00 0.09 0.21 -0.10 -0.01 -0.03 0.02 79 1 -0.01 -0.00 0.01 0.03 0.14 -0.03 0.00 -0.01 -0.00 52 53 54 A A A Frequencies -- 363.2433 368.7696 375.4562 Red. masses -- 4.0883 3.7415 4.6448 Frc consts -- 0.3178 0.2998 0.3858 IR Inten -- 4.1777 24.5779 5.8753 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.00 -0.02 0.03 -0.01 0.19 0.08 -0.16 0.04 2 13 0.09 -0.00 -0.04 0.03 -0.00 -0.01 -0.01 -0.00 0.00 3 6 -0.04 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 4 6 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.02 5 1 -0.04 0.01 -0.00 0.00 -0.02 -0.02 -0.00 0.02 0.02 6 6 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 7 1 0.01 0.03 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 8 6 0.01 -0.02 0.00 -0.01 0.01 0.03 0.00 0.01 -0.02 9 1 0.03 -0.03 -0.00 -0.01 0.02 0.08 -0.00 0.01 -0.06 10 6 -0.00 -0.04 0.00 -0.00 0.01 -0.02 0.01 0.02 0.02 11 6 0.01 -0.05 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 12 1 0.01 -0.05 0.01 0.02 0.01 0.01 0.01 0.01 -0.01 13 6 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 14 1 0.01 -0.04 0.01 0.01 -0.00 0.04 0.00 -0.01 -0.04 15 6 -0.01 -0.04 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.01 16 1 -0.02 -0.06 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 17 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.02 18 6 -0.02 -0.03 0.01 -0.00 0.00 -0.03 -0.00 0.01 0.02 19 6 -0.00 -0.01 -0.00 -0.02 0.07 0.07 0.06 -0.04 -0.01 20 6 0.01 -0.01 0.01 -0.05 0.07 -0.00 -0.02 0.00 -0.02 21 6 0.01 -0.01 0.01 0.03 0.01 -0.10 -0.04 -0.00 -0.02 22 1 0.01 -0.01 0.01 0.03 0.06 -0.23 -0.02 0.01 0.02 23 1 0.01 -0.01 0.01 0.05 -0.02 -0.10 -0.04 -0.01 -0.06 24 1 0.01 -0.01 0.01 0.10 -0.07 -0.06 -0.09 -0.00 -0.01 25 6 0.02 0.01 -0.00 -0.14 -0.06 -0.07 0.01 0.02 0.08 26 1 0.03 0.05 -0.02 -0.33 -0.11 -0.03 0.14 0.03 0.06 27 1 0.01 0.03 0.03 -0.04 -0.19 -0.20 0.01 0.02 0.20 28 1 0.02 -0.01 -0.03 -0.18 -0.05 -0.05 -0.07 0.01 0.10 29 6 -0.01 0.02 0.03 0.10 -0.10 -0.10 -0.02 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-0.03 -0.00 0.04 0.02 0.08 -0.19 0.23 -0.15 49 1 -0.03 -0.02 0.00 0.12 0.01 0.02 0.05 0.18 -0.13 50 6 0.10 0.08 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 51 53 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 52 53 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 53 53 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 55 7 -0.03 0.00 -0.01 0.04 0.03 0.10 0.01 -0.01 -0.03 56 7 0.01 -0.01 -0.01 0.02 0.04 0.09 0.26 -0.20 0.04 57 7 0.03 0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.00 0.00 58 7 0.20 0.14 -0.10 0.03 0.02 -0.01 0.00 -0.00 -0.00 59 6 -0.04 -0.02 -0.05 0.01 0.01 0.00 0.00 -0.01 -0.00 60 1 -0.14 -0.02 -0.18 0.02 -0.01 -0.00 0.01 -0.03 -0.02 61 1 -0.05 -0.07 0.03 0.01 0.02 -0.01 0.01 0.01 -0.01 62 1 -0.05 -0.06 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.01 63 6 -0.04 0.05 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 64 6 -0.11 0.08 0.03 -0.01 0.01 0.00 0.01 -0.01 -0.00 65 6 -0.03 -0.22 0.04 -0.00 -0.02 0.00 -0.00 0.01 -0.00 66 6 -0.06 0.09 0.05 -0.01 0.01 0.00 0.00 -0.01 -0.00 67 1 -0.03 0.09 0.08 -0.00 0.01 0.01 0.00 -0.01 -0.00 68 6 0.04 0.04 0.11 0.01 0.00 0.01 -0.00 -0.01 -0.01 69 1 0.14 -0.01 0.21 0.02 -0.00 0.02 -0.01 -0.01 -0.01 70 6 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 71 1 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 72 6 -0.08 0.03 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.00 73 6 0.00 0.03 0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 74 1 0.10 0.10 -0.00 0.00 0.02 0.01 -0.02 -0.00 0.02 75 1 0.04 0.01 0.13 -0.00 0.01 0.02 -0.01 0.02 0.01 76 1 -0.04 -0.01 0.07 -0.01 -0.01 0.02 -0.02 -0.01 0.02 77 1 0.22 -0.35 -0.12 0.02 -0.03 -0.01 -0.00 0.01 0.01 78 1 -0.21 -0.44 0.23 -0.02 -0.04 0.02 0.00 0.02 -0.02 79 1 -0.00 -0.20 0.02 0.00 -0.01 -0.00 -0.01 0.02 0.00 55 56 57 A A A Frequencies -- 386.1668 399.8305 405.3315 Red. masses -- 3.8424 4.7750 5.3808 Frc consts -- 0.3376 0.4498 0.5209 IR Inten -- 8.4941 72.5011 56.2751 Atom AN X Y Z X Y Z X Y Z 1 13 0.02 0.00 0.02 0.03 -0.01 -0.04 -0.03 -0.02 0.04 2 13 0.05 0.08 -0.02 0.20 0.12 -0.11 0.22 0.05 -0.15 3 6 -0.07 -0.01 0.04 -0.03 0.01 -0.01 0.06 -0.01 0.01 4 6 -0.05 0.03 -0.01 -0.03 0.01 0.02 0.06 -0.03 0.00 5 1 -0.07 0.05 -0.05 -0.03 0.01 0.02 0.06 -0.03 0.01 6 6 -0.00 0.03 -0.01 -0.02 0.01 -0.02 0.03 -0.02 0.01 7 1 0.03 0.09 -0.02 -0.01 0.02 -0.07 -0.00 -0.07 0.04 8 6 0.04 -0.05 0.02 0.00 -0.03 -0.00 -0.02 0.07 -0.01 9 1 0.12 -0.05 0.04 0.03 -0.04 -0.05 -0.10 0.07 0.01 10 6 -0.00 -0.11 0.01 0.00 -0.03 0.06 0.01 0.11 -0.04 11 6 -0.03 -0.09 -0.00 -0.01 -0.05 0.00 0.03 0.09 -0.02 12 1 -0.08 -0.09 -0.01 -0.02 -0.06 -0.05 0.09 0.10 -0.01 13 6 0.00 -0.01 0.02 -0.00 -0.04 -0.01 0.01 0.02 0.01 14 1 -0.02 0.03 0.04 -0.01 -0.04 -0.08 0.04 -0.02 0.03 15 6 0.01 -0.00 -0.00 -0.00 -0.02 0.04 -0.03 0.01 -0.01 16 1 0.01 -0.00 -0.01 -0.01 -0.02 0.02 -0.03 0.01 -0.01 17 6 0.02 -0.03 -0.03 -0.00 -0.02 0.02 -0.04 0.03 -0.00 18 6 -0.02 -0.09 0.02 -0.01 -0.02 0.04 0.01 0.09 -0.02 19 6 -0.06 -0.02 0.05 0.03 0.04 -0.04 0.01 -0.05 0.01 20 6 -0.05 -0.05 0.05 0.07 0.10 -0.05 -0.04 -0.10 0.02 21 6 0.13 -0.05 0.02 -0.11 0.09 -0.04 0.03 -0.09 0.04 22 1 0.17 0.06 -0.14 -0.19 -0.06 0.06 0.11 0.02 0.04 23 1 0.22 -0.16 0.12 -0.23 0.25 -0.09 0.10 -0.19 0.02 24 1 0.23 -0.08 0.01 -0.12 0.09 -0.04 -0.04 -0.07 0.04 25 6 -0.01 0.10 -0.10 -0.02 -0.12 0.07 0.06 0.09 -0.02 26 1 -0.05 0.20 -0.14 -0.04 -0.20 0.11 0.15 0.12 -0.05 27 1 -0.11 0.23 -0.13 0.15 -0.33 0.09 -0.10 0.28 -0.01 28 1 0.20 0.05 -0.21 -0.29 -0.11 0.17 0.25 0.10 -0.07 29 6 -0.06 -0.04 0.02 0.13 0.05 0.05 -0.14 -0.01 -0.09 30 1 -0.11 -0.02 0.08 0.24 0.10 0.09 -0.28 -0.09 -0.17 31 1 -0.07 -0.01 -0.04 0.12 -0.00 0.08 -0.09 0.07 -0.06 32 1 -0.01 -0.09 0.03 0.10 -0.03 0.08 -0.17 0.13 -0.12 33 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 34 6 0.02 0.06 -0.01 -0.01 -0.04 0.00 -0.01 0.02 0.02 35 6 0.03 0.05 -0.03 -0.02 -0.03 0.01 0.00 0.01 0.00 36 1 0.03 0.03 -0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.00 37 6 0.03 0.04 -0.06 -0.02 -0.02 0.04 0.01 -0.00 -0.02 38 1 0.02 0.02 -0.09 -0.02 -0.00 0.07 0.02 -0.03 -0.05 39 6 0.03 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.02 -0.00 40 1 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.02 0.02 -0.01 41 6 0.04 0.02 0.00 -0.03 -0.02 -0.00 0.02 0.02 0.00 42 6 -0.08 0.02 -0.00 0.04 -0.01 0.01 -0.00 0.00 -0.01 43 1 -0.17 0.07 -0.03 0.09 -0.05 0.03 -0.01 0.01 -0.03 44 1 -0.08 -0.08 0.04 0.04 0.04 -0.00 -0.01 0.01 -0.03 45 1 -0.10 0.01 -0.00 0.04 0.00 0.01 0.01 -0.03 -0.01 46 6 0.04 -0.04 0.01 -0.03 0.03 -0.01 0.01 -0.03 0.01 47 1 0.02 -0.06 0.02 -0.00 0.05 -0.02 -0.01 -0.03 0.02 48 1 0.09 -0.07 0.01 -0.07 0.06 -0.01 0.06 -0.06 0.01 49 1 0.00 -0.05 0.02 0.01 0.04 -0.02 -0.03 -0.04 0.03 50 6 0.00 -0.03 -0.02 -0.05 -0.04 -0.01 -0.13 -0.01 0.07 51 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 54 53 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 55 7 -0.09 0.02 0.05 -0.01 0.01 -0.07 0.09 -0.03 0.05 56 7 0.01 -0.04 0.01 0.01 0.03 0.00 -0.03 -0.00 -0.02 57 7 0.15 0.02 -0.07 0.07 -0.00 -0.05 -0.15 -0.01 0.07 58 7 -0.12 -0.07 0.05 -0.09 -0.05 0.02 0.01 0.03 -0.01 59 6 -0.03 0.04 -0.00 0.00 0.02 -0.03 0.06 -0.02 -0.02 60 1 -0.04 0.08 0.03 0.06 0.04 0.05 0.21 -0.06 0.11 61 1 -0.02 0.03 0.06 0.01 0.04 -0.08 0.05 0.02 -0.25 62 1 -0.05 0.08 -0.06 0.02 0.06 -0.09 0.17 -0.03 -0.01 63 6 -0.02 0.00 0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.00 64 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.00 65 6 -0.00 0.03 0.01 -0.01 0.03 0.01 0.00 0.01 -0.01 66 6 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.01 67 1 0.03 -0.01 -0.02 0.03 -0.02 -0.02 0.01 -0.01 -0.00 68 6 -0.01 0.04 -0.01 -0.01 0.03 -0.02 -0.01 -0.02 -0.03 69 1 -0.01 0.06 -0.04 -0.03 0.05 -0.05 -0.05 -0.02 -0.04 70 6 -0.00 0.04 0.03 0.00 0.03 0.02 0.01 -0.03 -0.01 71 1 -0.00 0.05 0.03 0.00 0.05 0.02 0.01 -0.02 -0.02 72 6 0.00 0.04 0.03 0.01 0.02 0.03 0.02 -0.03 0.01 73 6 0.07 -0.02 -0.09 0.03 -0.01 -0.05 -0.04 -0.00 0.04 74 1 0.07 -0.05 -0.11 0.01 -0.03 -0.04 -0.09 0.00 0.09 75 1 0.04 -0.14 -0.12 0.00 -0.08 -0.10 -0.05 0.07 0.00 76 1 0.16 0.06 -0.16 0.11 0.04 -0.10 -0.05 -0.04 0.07 77 1 -0.04 0.05 0.04 -0.04 0.04 0.04 -0.01 0.01 -0.01 78 1 0.03 0.07 -0.01 0.02 0.06 -0.02 0.01 0.02 -0.05 79 1 0.00 0.03 0.00 -0.01 0.04 0.02 -0.02 0.03 0.01 58 59 60 A A A Frequencies -- 412.2399 421.0678 464.1806 Red. masses -- 7.2316 2.6555 4.0939 Frc consts -- 0.7241 0.2774 0.5197 IR Inten -- 96.7885 14.9222 5.9381 Atom AN X Y Z X Y Z X Y Z 1 13 -0.21 0.34 0.00 -0.05 0.02 -0.09 -0.04 -0.05 -0.02 2 13 0.01 0.02 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.02 3 6 0.02 0.02 0.02 0.03 -0.01 -0.01 0.03 0.04 0.07 4 6 -0.00 -0.02 -0.01 0.03 -0.03 -0.03 0.01 0.00 0.04 5 1 0.02 -0.04 0.04 0.04 -0.05 -0.04 0.02 -0.01 0.04 6 6 -0.03 -0.04 -0.01 0.00 -0.03 0.00 -0.03 -0.01 -0.08 7 1 -0.03 -0.04 -0.02 -0.01 -0.05 0.02 -0.07 -0.09 -0.20 8 6 -0.01 -0.03 0.04 -0.01 0.00 0.02 -0.05 0.11 0.06 9 1 -0.01 -0.02 0.09 -0.04 0.01 0.06 -0.12 0.11 0.09 10 6 -0.00 -0.02 -0.00 0.00 0.02 -0.03 -0.01 0.13 0.02 11 6 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.04 0.03 -0.09 12 1 -0.01 -0.02 -0.01 0.01 0.03 0.01 0.14 0.02 -0.19 13 6 -0.00 -0.01 0.01 0.00 0.02 0.01 0.00 -0.06 0.05 14 1 -0.01 0.00 0.02 0.01 0.02 0.04 0.05 -0.12 0.10 15 6 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.05 -0.06 0.05 16 1 0.03 0.00 0.02 0.02 0.02 0.00 -0.06 -0.07 0.12 17 6 0.02 -0.02 -0.02 0.01 0.01 -0.02 -0.08 -0.04 -0.11 18 6 0.02 -0.02 -0.02 0.02 0.02 -0.03 -0.03 0.09 -0.02 19 6 0.06 -0.01 0.04 -0.03 0.01 -0.01 0.05 -0.01 -0.02 20 6 -0.00 -0.00 -0.02 -0.08 0.06 0.03 -0.04 -0.01 -0.01 21 6 -0.08 -0.06 -0.08 0.13 0.09 0.03 0.02 0.02 0.00 22 1 -0.03 -0.01 -0.02 0.08 0.10 -0.20 0.03 0.04 -0.02 23 1 -0.07 -0.10 -0.27 0.17 0.07 0.29 0.04 -0.01 0.06 24 1 -0.25 -0.14 -0.01 0.40 0.12 -0.04 0.05 0.04 -0.02 25 6 0.01 -0.00 0.04 -0.11 0.05 -0.00 -0.02 0.02 0.01 26 1 0.07 -0.02 0.04 -0.17 0.06 0.00 0.03 0.01 0.02 27 1 0.01 -0.00 0.07 -0.10 0.03 -0.04 -0.05 0.06 0.04 28 1 -0.03 0.01 0.06 -0.10 0.04 -0.02 -0.01 0.04 0.03 29 6 -0.03 0.02 -0.13 0.05 -0.09 0.14 -0.03 -0.03 -0.01 30 1 -0.04 -0.08 -0.29 0.20 0.06 0.34 0.00 -0.03 -0.01 31 1 -0.01 -0.03 -0.03 -0.06 -0.18 -0.01 -0.04 -0.06 -0.01 32 1 -0.06 0.21 -0.17 0.18 -0.35 0.18 -0.01 -0.03 -0.01 33 6 0.05 -0.03 0.02 0.02 -0.03 -0.02 -0.01 0.01 -0.02 34 6 0.06 0.02 -0.01 0.02 -0.01 -0.02 -0.00 -0.01 0.01 35 6 0.02 0.04 -0.03 0.01 0.01 -0.00 0.00 -0.02 0.02 36 1 0.03 0.08 -0.07 0.01 0.05 0.00 0.00 -0.01 0.03 37 6 -0.06 0.02 -0.01 -0.03 -0.00 0.00 -0.01 -0.03 0.01 38 1 -0.12 0.05 -0.04 -0.05 0.02 0.00 0.00 -0.04 0.00 39 6 -0.05 -0.04 0.04 -0.03 -0.02 0.01 -0.00 0.00 0.00 40 1 -0.10 -0.06 0.06 -0.05 -0.03 0.02 0.03 0.01 -0.01 41 6 -0.01 -0.05 0.05 -0.01 -0.03 0.02 -0.02 0.02 -0.00 42 6 -0.07 -0.04 0.03 -0.01 -0.01 0.02 0.03 -0.01 0.00 43 1 -0.20 0.04 0.02 -0.04 0.00 0.04 0.05 -0.03 0.01 44 1 -0.07 -0.18 0.09 -0.01 -0.06 0.04 0.02 0.02 -0.02 45 1 -0.12 -0.03 0.03 -0.03 0.02 0.01 0.05 -0.01 0.00 46 6 0.01 0.09 -0.05 -0.00 0.04 -0.02 -0.04 0.01 0.00 47 1 0.14 0.13 -0.11 0.05 0.05 -0.05 -0.05 0.00 0.01 48 1 -0.16 0.18 -0.09 -0.08 0.08 -0.03 -0.03 -0.00 0.00 49 1 0.06 0.14 -0.10 0.02 0.06 -0.05 -0.05 0.00 0.01 50 6 -0.00 -0.02 -0.00 -0.04 -0.00 0.03 0.09 -0.07 -0.05 51 53 0.02 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 52 53 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 7 0.02 0.04 0.04 -0.01 -0.01 -0.02 0.15 -0.02 0.04 56 7 0.16 -0.08 0.06 0.05 -0.05 -0.03 0.02 0.00 -0.04 57 7 0.01 -0.01 -0.01 -0.07 -0.01 0.03 0.03 -0.04 -0.11 58 7 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.07 -0.06 0.04 59 6 -0.00 0.02 0.00 0.02 -0.01 0.00 -0.04 0.08 0.03 60 1 -0.01 0.05 0.04 0.05 -0.02 0.04 -0.10 0.14 0.05 61 1 -0.01 0.00 0.03 0.01 -0.00 -0.06 0.01 0.12 0.29 62 1 -0.01 0.04 -0.03 0.05 -0.01 0.01 -0.21 0.18 -0.12 63 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.06 0.06 64 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.08 -0.07 0.01 65 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.03 0.07 66 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.04 67 1 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.07 -0.12 68 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.09 0.06 0.03 69 1 0.01 0.01 0.01 -0.02 -0.02 -0.00 0.22 0.09 0.04 70 6 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.05 0.09 0.01 71 1 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.06 0.13 0.00 72 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 0.04 0.03 73 6 0.02 -0.00 -0.02 -0.02 0.00 0.02 0.05 -0.02 -0.06 74 1 0.03 -0.00 -0.03 -0.02 0.01 0.03 0.10 -0.03 -0.11 75 1 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.03 -0.19 -0.05 76 1 0.03 0.01 -0.03 -0.03 -0.02 0.03 0.14 0.06 -0.14 77 1 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.05 0.05 0.19 78 1 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.03 0.08 0.06 79 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.07 0.00 61 62 63 A A A Frequencies -- 480.4320 492.4871 494.1693 Red. masses -- 4.7847 3.9241 3.9907 Frc consts -- 0.6507 0.5608 0.5742 IR Inten -- 12.4267 7.7542 1.5754 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 0.01 -0.00 0.03 -0.00 0.01 -0.02 -0.03 -0.02 2 13 0.04 -0.01 0.06 -0.02 -0.01 -0.05 0.03 -0.01 0.06 3 6 -0.08 0.01 -0.06 0.04 0.02 0.01 -0.01 0.03 0.17 4 6 -0.13 -0.07 -0.00 0.01 -0.05 -0.12 -0.04 -0.03 -0.09 5 1 -0.12 -0.09 0.02 0.02 -0.12 -0.27 -0.06 -0.06 -0.27 6 6 -0.09 -0.05 0.08 -0.02 -0.01 0.13 -0.00 -0.01 0.01 7 1 -0.08 -0.01 0.18 -0.01 0.00 0.31 0.00 0.00 0.02 8 6 -0.10 -0.01 -0.05 -0.04 -0.04 -0.06 0.00 0.02 0.07 9 1 -0.22 -0.01 -0.05 -0.07 -0.04 -0.07 -0.01 0.04 0.18 10 6 0.00 0.09 -0.04 -0.01 -0.01 -0.08 -0.00 -0.00 -0.10 11 6 0.16 -0.04 0.04 -0.01 0.00 -0.05 0.02 -0.03 -0.16 12 1 0.30 -0.02 0.07 -0.00 0.00 -0.05 0.03 -0.04 -0.21 13 6 0.15 -0.13 -0.02 0.02 0.04 0.10 0.05 0.03 0.20 14 1 0.18 -0.20 -0.07 0.01 0.09 0.21 0.09 0.06 0.49 15 6 0.03 -0.10 0.01 0.05 -0.01 -0.11 -0.02 -0.04 -0.14 16 1 -0.06 -0.25 -0.02 0.04 -0.02 -0.29 -0.06 -0.10 -0.25 17 6 -0.05 0.08 0.07 0.06 0.01 0.07 -0.03 0.01 -0.06 18 6 -0.07 0.09 -0.00 0.07 0.04 0.15 -0.01 0.04 0.13 19 6 0.03 0.01 -0.01 -0.05 0.03 -0.01 -0.01 -0.03 0.01 20 6 -0.03 -0.01 0.01 0.02 -0.01 0.00 0.03 0.03 -0.02 21 6 0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.03 0.03 -0.04 22 1 0.03 0.02 -0.02 -0.01 -0.02 0.05 -0.04 -0.00 -0.01 23 1 0.04 -0.04 0.06 -0.02 0.01 -0.01 -0.05 0.06 -0.10 24 1 0.05 0.00 0.01 -0.03 0.01 0.01 -0.06 0.00 -0.02 25 6 -0.02 0.02 -0.00 0.02 -0.02 0.00 0.01 -0.03 0.02 26 1 -0.01 0.04 -0.01 -0.00 -0.03 0.01 0.01 -0.07 0.04 27 1 -0.05 0.05 0.00 0.03 -0.03 -0.03 0.06 -0.08 0.01 28 1 0.02 0.02 -0.02 0.02 -0.02 -0.00 -0.05 -0.01 0.05 29 6 -0.02 -0.03 0.00 0.01 0.01 -0.00 0.04 0.04 -0.01 30 1 -0.03 -0.02 0.01 -0.01 0.00 -0.01 0.08 0.03 -0.02 31 1 -0.05 -0.04 -0.04 0.02 0.03 0.01 0.06 0.02 0.05 32 1 0.02 -0.04 -0.00 -0.01 0.03 -0.00 -0.01 0.05 -0.00 33 6 0.01 0.02 0.01 0.03 -0.03 0.01 -0.02 -0.03 -0.04 34 6 0.00 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.02 0.02 35 6 -0.00 -0.02 -0.01 -0.01 0.03 -0.02 0.00 0.02 0.04 36 1 -0.00 -0.01 -0.02 -0.01 0.06 -0.05 0.00 0.03 0.07 37 6 -0.01 0.00 0.03 -0.04 0.03 -0.02 -0.00 -0.03 -0.06 38 1 0.00 0.02 0.06 -0.05 0.04 -0.02 -0.01 -0.08 -0.12 39 6 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.02 0.03 40 1 -0.01 -0.01 -0.02 -0.08 -0.00 0.04 0.02 0.04 0.06 41 6 -0.01 -0.00 -0.01 0.03 -0.03 0.01 0.01 0.01 0.02 42 6 0.01 -0.01 0.01 -0.01 -0.03 0.03 -0.00 0.01 -0.01 43 1 0.02 -0.02 0.02 -0.05 -0.00 0.01 -0.01 0.02 -0.03 44 1 0.01 -0.00 0.01 0.00 -0.08 0.06 -0.01 0.01 -0.04 45 1 0.00 0.01 0.01 -0.03 -0.04 0.03 0.02 -0.03 -0.01 46 6 -0.01 0.01 0.00 0.06 -0.00 -0.01 0.01 -0.01 -0.00 47 1 -0.02 0.01 0.00 0.10 0.02 -0.03 0.02 -0.02 -0.01 48 1 -0.02 0.02 0.01 -0.00 0.03 -0.02 0.02 -0.02 -0.02 49 1 0.01 0.01 -0.00 0.08 0.01 -0.03 -0.03 -0.01 0.00 50 6 0.08 0.17 -0.04 0.03 0.01 -0.02 -0.03 0.01 0.02 51 53 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 53 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 55 7 0.06 -0.00 -0.02 -0.10 0.04 -0.03 0.01 0.00 0.08 56 7 0.01 0.02 0.01 -0.05 0.03 -0.00 -0.01 -0.04 -0.04 57 7 0.12 0.12 -0.02 -0.08 -0.03 0.03 0.03 0.03 -0.02 58 7 -0.08 0.07 0.01 0.09 0.03 -0.03 -0.07 -0.01 0.03 59 6 -0.01 -0.03 -0.06 -0.02 0.01 -0.01 0.01 -0.00 -0.00 60 1 -0.16 -0.06 -0.27 -0.06 0.02 -0.03 0.03 -0.01 0.01 61 1 -0.06 -0.15 -0.05 -0.02 -0.02 0.04 0.01 0.00 -0.04 62 1 0.04 -0.16 0.14 -0.02 0.01 -0.02 0.03 -0.01 0.00 63 6 -0.07 0.04 0.02 -0.02 -0.06 0.07 0.01 0.05 -0.04 64 6 0.03 0.00 -0.03 -0.06 -0.08 0.04 0.04 0.06 -0.03 65 6 0.02 0.03 -0.05 -0.04 0.04 0.10 0.03 -0.02 -0.08 66 6 0.07 -0.01 -0.03 0.02 -0.01 -0.07 -0.01 0.01 0.05 67 1 0.10 -0.00 0.01 0.07 -0.06 -0.17 -0.04 0.04 0.12 68 6 -0.03 -0.03 -0.08 0.07 0.08 -0.06 -0.05 -0.06 0.03 69 1 -0.10 -0.01 -0.14 0.14 0.11 -0.07 -0.10 -0.08 0.04 70 6 0.02 -0.02 0.03 -0.00 0.09 -0.01 -0.00 -0.06 0.01 71 1 0.03 0.06 0.04 -0.01 0.20 0.00 -0.00 -0.13 0.00 72 6 0.01 -0.05 0.07 -0.05 -0.02 0.08 0.03 0.01 -0.04 73 6 -0.04 -0.09 0.03 0.00 -0.10 -0.02 -0.01 0.06 0.02 74 1 -0.08 -0.14 0.04 0.01 -0.16 -0.06 -0.02 0.09 0.05 75 1 -0.05 -0.07 0.00 -0.03 -0.24 -0.04 0.01 0.15 0.03 76 1 -0.04 -0.05 -0.00 0.09 0.00 -0.12 -0.07 -0.01 0.08 77 1 -0.01 0.05 -0.01 -0.10 0.07 0.25 0.07 -0.05 -0.17 78 1 0.05 0.07 -0.10 0.02 0.11 0.02 -0.01 -0.07 -0.03 79 1 0.01 0.05 -0.04 -0.00 0.11 0.06 0.01 -0.06 -0.06 64 65 66 A A A Frequencies -- 496.7693 499.3420 504.1140 Red. masses -- 4.2189 4.7925 5.4089 Frc consts -- 0.6134 0.7041 0.8099 IR Inten -- 20.4042 2.6317 6.0931 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 -0.04 0.00 -0.00 -0.01 0.01 -0.02 -0.01 -0.02 2 13 0.01 -0.01 0.01 -0.03 0.04 -0.04 0.01 0.02 0.04 3 6 0.02 0.04 0.02 0.06 0.07 -0.07 -0.00 -0.06 -0.05 4 6 -0.02 -0.02 0.10 0.00 -0.01 -0.07 0.06 0.04 -0.10 5 1 0.03 -0.08 0.15 0.06 -0.12 -0.12 -0.01 0.14 -0.13 6 6 -0.09 -0.07 -0.06 -0.12 0.02 0.12 0.14 0.11 0.07 7 1 -0.11 -0.12 -0.20 -0.14 -0.02 0.25 0.15 0.14 0.23 8 6 -0.07 -0.01 0.07 -0.14 -0.00 -0.08 0.09 0.07 -0.11 9 1 -0.14 -0.01 0.06 -0.17 -0.01 -0.15 0.17 0.06 -0.14 10 6 0.00 0.06 0.05 -0.05 0.05 -0.01 -0.01 -0.03 -0.03 11 6 0.05 -0.00 -0.01 0.00 -0.02 0.01 -0.08 0.02 0.04 12 1 0.11 -0.00 -0.05 0.09 -0.02 -0.03 -0.11 0.02 0.06 13 6 0.06 -0.03 -0.03 0.00 -0.06 0.03 -0.12 -0.01 0.01 14 1 0.05 -0.03 -0.07 -0.02 -0.02 0.00 -0.09 -0.07 -0.01 15 6 0.08 -0.01 0.05 0.10 -0.07 -0.03 -0.17 -0.00 -0.02 16 1 0.09 -0.01 0.17 0.11 -0.05 -0.15 -0.18 -0.01 -0.16 17 6 0.03 0.01 -0.09 0.10 -0.02 0.06 -0.09 -0.04 0.12 18 6 0.02 0.03 -0.09 0.09 0.06 0.09 -0.05 -0.02 0.09 19 6 -0.07 0.05 -0.01 0.03 0.07 -0.04 0.06 0.00 -0.01 20 6 0.03 -0.01 0.01 -0.03 -0.04 0.02 -0.03 -0.00 0.01 21 6 -0.00 -0.02 0.02 0.02 -0.03 0.06 0.01 -0.00 0.00 22 1 -0.01 -0.04 0.05 0.05 0.00 0.05 0.02 0.02 -0.03 23 1 -0.02 -0.00 -0.01 0.06 -0.06 0.13 0.04 -0.03 0.04 24 1 -0.03 -0.02 0.02 0.04 0.03 0.02 0.04 0.00 -0.00 25 6 0.03 -0.02 -0.03 -0.01 0.02 0.00 -0.03 0.03 0.02 26 1 -0.01 0.03 -0.05 0.01 0.03 -0.00 -0.00 0.01 0.03 27 1 0.04 -0.03 -0.03 -0.06 0.09 -0.01 -0.05 0.06 0.02 28 1 0.04 -0.05 -0.06 0.08 0.03 -0.01 -0.00 0.04 0.03 29 6 0.01 0.02 -0.01 -0.06 -0.05 -0.02 -0.03 -0.04 -0.01 30 1 -0.03 0.00 -0.03 -0.10 -0.07 -0.04 -0.02 -0.04 -0.01 31 1 0.03 0.06 0.01 -0.08 -0.05 -0.06 -0.06 -0.07 -0.04 32 1 -0.02 0.06 -0.01 -0.01 -0.02 -0.04 0.02 -0.03 -0.02 33 6 0.08 -0.07 0.00 0.02 0.07 0.03 0.08 -0.01 0.03 34 6 0.10 -0.03 0.04 0.01 -0.03 -0.02 0.08 -0.05 0.04 35 6 -0.06 0.08 -0.05 0.02 -0.06 -0.02 -0.06 0.02 -0.06 36 1 -0.05 0.19 -0.14 0.02 -0.08 -0.06 -0.06 0.11 -0.17 37 6 -0.13 0.08 -0.05 0.02 -0.01 0.09 -0.11 0.07 0.02 38 1 -0.16 0.09 -0.07 0.03 0.04 0.17 -0.10 0.10 0.06 39 6 -0.10 0.04 0.03 -0.01 -0.03 -0.04 -0.10 0.03 -0.01 40 1 -0.23 0.02 0.13 0.05 -0.03 -0.10 -0.18 0.02 0.04 41 6 0.09 -0.09 0.01 -0.06 0.02 -0.03 0.05 -0.06 -0.03 42 6 0.01 -0.11 0.09 0.03 -0.01 0.01 0.03 -0.12 0.09 43 1 -0.12 -0.04 0.03 0.07 -0.04 0.04 -0.04 -0.07 0.06 44 1 0.02 -0.25 0.17 0.03 0.03 0.01 0.04 -0.21 0.14 45 1 -0.06 -0.14 0.10 0.03 0.03 0.00 -0.01 -0.12 0.09 46 6 0.15 0.00 -0.04 -0.09 0.02 0.01 0.10 0.01 -0.03 47 1 0.26 0.05 -0.08 -0.13 0.02 0.03 0.14 0.05 -0.04 48 1 0.00 0.10 -0.05 -0.07 0.02 0.04 -0.01 0.09 -0.01 49 1 0.24 0.05 -0.08 -0.07 0.02 0.02 0.19 0.05 -0.06 50 6 -0.02 -0.03 0.02 0.01 -0.10 -0.00 0.04 0.00 -0.04 51 53 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 53 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 55 7 -0.09 0.05 0.00 -0.01 0.08 -0.08 0.22 -0.10 0.02 56 7 -0.14 0.09 -0.03 0.07 0.04 0.02 -0.07 0.11 -0.01 57 7 -0.01 0.00 -0.02 0.06 -0.06 -0.02 0.07 -0.02 -0.02 58 7 -0.01 -0.02 0.02 -0.04 -0.11 0.01 -0.05 -0.03 -0.00 59 6 0.00 0.01 0.02 0.01 -0.00 0.04 -0.01 -0.00 -0.04 60 1 0.04 0.01 0.07 0.05 0.02 0.11 -0.06 0.00 -0.09 61 1 0.02 0.04 0.01 0.05 0.06 0.10 -0.02 -0.02 0.02 62 1 -0.01 0.04 -0.02 -0.05 0.06 -0.06 -0.05 -0.01 -0.02 63 6 0.03 0.01 -0.01 0.06 -0.01 -0.07 -0.00 0.01 -0.02 64 6 0.01 0.02 -0.01 0.03 0.02 0.01 0.02 0.01 -0.00 65 6 0.01 -0.01 -0.03 0.00 -0.04 -0.01 0.00 -0.01 -0.02 66 6 -0.03 -0.00 0.02 -0.07 -0.02 0.07 -0.01 -0.01 0.02 67 1 -0.05 0.01 0.05 -0.13 0.00 0.08 -0.02 -0.00 0.04 68 6 -0.01 -0.02 0.04 -0.03 -0.02 0.10 -0.03 -0.01 0.02 69 1 -0.00 -0.03 0.05 -0.02 -0.04 0.13 -0.04 -0.01 0.02 70 6 -0.02 -0.03 0.00 -0.01 -0.03 -0.00 0.00 -0.01 0.02 71 1 -0.02 -0.07 -0.01 -0.01 -0.18 -0.02 0.01 -0.05 0.02 72 6 0.01 0.02 -0.03 0.02 0.07 -0.11 0.01 0.02 -0.02 73 6 0.01 0.05 -0.00 0.05 0.15 -0.03 0.01 0.04 -0.01 74 1 0.01 0.08 0.01 0.09 0.24 -0.01 0.02 0.06 -0.00 75 1 0.02 0.08 0.01 0.08 0.21 0.02 0.02 0.05 0.00 76 1 -0.02 0.01 0.03 -0.00 0.06 0.05 -0.00 0.02 0.01 77 1 0.04 -0.03 -0.07 0.04 -0.07 -0.12 0.02 -0.02 -0.05 78 1 -0.01 -0.04 -0.00 -0.04 -0.10 0.04 -0.01 -0.02 -0.01 79 1 0.01 -0.03 -0.03 -0.02 -0.09 0.02 -0.01 -0.02 -0.00 67 68 69 A A A Frequencies -- 513.6748 518.1999 522.4469 Red. masses -- 8.1451 3.2846 3.3964 Frc consts -- 1.2663 0.5197 0.5462 IR Inten -- 84.5635 0.8496 11.4364 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.02 0.05 2 13 0.17 -0.02 0.32 0.00 -0.00 0.00 0.02 0.00 0.04 3 6 0.13 0.05 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 4 6 0.14 0.05 0.01 0.02 0.00 -0.00 0.01 -0.01 -0.01 5 1 0.18 -0.03 0.02 0.02 -0.00 -0.01 0.01 -0.01 -0.01 6 6 -0.04 0.02 -0.04 0.00 0.00 0.00 0.01 -0.00 0.03 7 1 -0.10 -0.08 -0.09 -0.00 -0.00 0.00 0.00 -0.01 0.07 8 6 -0.05 0.03 0.03 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 9 1 0.01 0.03 0.02 0.01 -0.00 -0.02 -0.03 0.01 -0.06 10 6 -0.07 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.03 0.00 11 6 -0.12 -0.04 -0.01 -0.02 -0.00 0.00 0.01 0.03 0.01 12 1 -0.11 -0.04 -0.05 -0.02 -0.01 -0.01 0.03 0.03 0.00 13 6 -0.11 -0.02 0.03 -0.02 0.00 0.00 -0.01 -0.01 -0.02 14 1 -0.16 0.06 0.03 -0.02 0.01 -0.00 0.00 -0.04 -0.06 15 6 0.07 -0.03 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.02 16 1 0.13 0.08 -0.01 0.01 0.01 -0.00 -0.02 -0.00 -0.00 17 6 0.10 -0.08 -0.04 0.01 -0.01 -0.00 -0.01 -0.01 0.02 18 6 0.12 -0.02 -0.02 0.01 -0.00 0.01 0.00 0.02 0.01 19 6 0.01 0.06 -0.02 0.00 0.01 -0.00 -0.03 -0.01 -0.02 20 6 -0.01 -0.03 0.01 -0.00 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-0.03 -0.11 39 6 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 -0.08 -0.03 40 1 0.02 -0.01 -0.05 0.00 -0.01 -0.01 -0.09 -0.23 -0.23 41 6 -0.04 0.01 -0.02 -0.01 -0.00 -0.00 0.07 0.10 0.26 42 6 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.03 0.04 -0.02 43 1 0.02 -0.02 0.02 0.00 -0.00 0.00 0.06 -0.03 0.16 44 1 0.02 -0.02 0.02 0.00 -0.00 0.01 0.03 0.04 0.14 45 1 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.17 0.32 -0.07 46 6 -0.06 0.02 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.01 47 1 -0.09 0.02 0.02 -0.01 0.00 0.00 0.29 -0.10 -0.16 48 1 -0.06 0.02 0.02 -0.01 0.00 0.01 0.01 -0.09 -0.17 49 1 -0.03 0.02 0.01 -0.00 0.00 0.00 -0.30 -0.02 -0.08 50 6 -0.12 -0.02 -0.11 0.00 0.00 -0.01 -0.00 -0.02 -0.02 51 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 54 53 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 7 -0.05 0.08 -0.03 -0.01 0.01 -0.01 -0.00 -0.02 -0.02 56 7 0.04 0.03 -0.00 0.01 0.01 0.00 -0.07 0.01 -0.01 57 7 -0.08 -0.11 -0.02 -0.02 -0.01 -0.00 0.00 -0.02 -0.02 58 7 -0.03 0.07 -0.06 0.02 0.01 -0.00 -0.01 -0.02 0.00 59 6 -0.10 0.04 -0.23 -0.01 0.01 -0.02 -0.02 0.01 -0.03 60 1 -0.03 0.03 -0.18 -0.00 0.00 -0.02 -0.02 0.02 -0.02 61 1 -0.11 0.06 -0.33 0.00 0.02 -0.00 -0.01 0.02 -0.00 62 1 -0.06 0.06 -0.26 -0.03 0.01 -0.01 -0.04 0.03 -0.05 63 6 -0.10 0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 64 6 0.03 0.02 0.03 -0.23 0.00 -0.16 0.00 -0.01 -0.01 65 6 -0.01 0.01 0.02 0.03 -0.00 -0.06 0.00 -0.00 -0.01 66 6 0.07 0.05 -0.01 0.09 -0.07 0.08 -0.02 -0.02 0.01 67 1 0.10 0.04 -0.00 0.31 -0.08 0.23 -0.03 -0.01 0.01 68 6 -0.05 0.03 -0.08 -0.03 -0.02 0.03 0.00 -0.01 0.02 69 1 -0.14 0.02 -0.11 -0.03 0.02 -0.02 0.02 -0.00 0.02 70 6 0.08 0.01 0.01 -0.13 0.01 0.00 -0.01 -0.00 0.01 71 1 0.15 0.05 0.07 -0.37 0.02 -0.15 -0.02 -0.02 -0.00 72 6 -0.03 -0.04 0.02 0.23 0.00 0.16 0.00 0.02 -0.01 73 6 -0.03 -0.08 0.02 0.00 0.05 -0.00 0.01 0.03 -0.01 74 1 -0.03 -0.08 0.02 -0.24 -0.22 0.02 0.02 0.04 -0.01 75 1 -0.04 -0.10 -0.01 -0.04 0.22 -0.15 0.01 0.02 -0.00 76 1 -0.01 -0.06 -0.00 -0.05 0.20 -0.12 0.01 0.02 -0.00 77 1 -0.02 0.01 -0.01 0.12 -0.04 0.10 0.00 -0.00 -0.01 78 1 -0.02 0.01 -0.04 0.06 -0.04 0.18 0.00 -0.00 -0.01 79 1 -0.06 0.00 0.06 0.29 0.04 -0.30 0.01 -0.00 -0.01 70 71 72 A A A Frequencies -- 529.1780 531.5239 545.0940 Red. masses -- 5.0429 4.8101 3.4445 Frc consts -- 0.8320 0.8007 0.6030 IR Inten -- 46.8505 10.1715 15.4913 Atom AN X Y Z X Y Z X Y Z 1 13 0.02 0.08 0.08 0.02 -0.01 -0.11 -0.02 -0.06 -0.09 2 13 0.06 -0.02 0.10 0.02 -0.03 0.02 0.02 -0.01 0.02 3 6 -0.02 -0.04 -0.09 -0.06 -0.02 0.03 -0.01 -0.01 -0.01 4 6 -0.01 -0.07 -0.03 -0.07 -0.05 0.05 -0.02 -0.03 -0.03 5 1 -0.02 -0.05 -0.04 -0.09 -0.02 0.01 -0.02 -0.02 -0.01 6 6 0.05 -0.06 0.09 0.06 -0.07 -0.01 0.02 -0.02 0.05 7 1 0.06 -0.04 0.17 0.10 -0.01 -0.12 0.04 0.02 0.13 8 6 0.00 -0.03 -0.09 0.08 -0.09 0.03 0.01 -0.04 -0.04 9 1 -0.11 -0.05 -0.18 0.03 -0.10 -0.02 -0.01 -0.04 -0.03 10 6 0.06 0.08 0.02 0.09 -0.01 0.04 0.02 -0.00 -0.02 11 6 0.07 0.12 0.01 0.05 0.05 -0.09 0.02 0.04 0.05 12 1 0.08 0.12 -0.04 -0.03 0.03 -0.17 0.01 0.05 0.10 13 6 0.03 0.03 -0.05 0.06 0.09 0.04 0.01 0.01 -0.06 14 1 0.07 -0.08 -0.15 0.10 0.04 0.10 0.01 -0.02 -0.14 15 6 -0.06 0.03 0.04 -0.07 0.06 -0.03 -0.01 0.02 0.03 16 1 -0.07 0.01 -0.00 -0.09 0.02 -0.03 -0.01 0.02 0.01 17 6 -0.05 -0.00 0.03 -0.06 0.01 -0.06 -0.00 0.01 0.05 18 6 -0.01 0.05 0.04 -0.04 -0.00 0.06 -0.00 -0.00 -0.01 19 6 -0.05 -0.06 -0.02 -0.00 0.03 0.02 -0.01 0.05 0.09 20 6 0.01 -0.00 -0.05 -0.00 -0.01 0.03 0.03 0.06 0.16 21 6 0.01 0.06 -0.01 -0.01 -0.05 0.00 -0.01 -0.11 0.03 22 1 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.08 -0.07 23 1 -0.01 0.09 0.06 0.01 -0.08 -0.05 -0.02 -0.13 -0.18 24 1 0.05 0.11 -0.05 -0.06 -0.08 0.03 -0.06 -0.33 0.16 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.07 0.03 -0.02 26 1 0.08 -0.04 0.01 -0.04 0.03 -0.02 -0.31 0.12 -0.03 27 1 0.03 -0.02 0.04 -0.02 0.02 -0.03 -0.01 -0.05 -0.13 28 1 -0.02 0.00 0.04 0.03 -0.01 -0.03 -0.01 -0.06 -0.13 29 6 0.01 0.00 0.06 -0.02 -0.01 -0.03 0.08 0.08 -0.06 30 1 0.04 0.06 0.14 -0.04 -0.05 -0.09 0.03 -0.03 -0.22 31 1 0.03 0.04 0.07 -0.03 -0.03 -0.03 0.02 -0.02 -0.11 32 1 -0.06 -0.11 0.09 0.01 0.07 -0.06 0.23 0.27 -0.12 33 6 -0.06 -0.06 0.01 0.05 0.13 0.20 0.01 -0.02 -0.11 34 6 -0.06 0.11 0.10 0.01 -0.03 -0.07 0.05 -0.00 -0.02 35 6 -0.05 -0.01 -0.02 0.01 -0.07 -0.12 0.07 0.03 0.05 36 1 -0.07 -0.13 -0.04 -0.01 -0.13 -0.23 0.09 0.11 0.12 37 6 0.04 0.01 -0.05 0.04 0.12 0.17 -0.01 -0.08 -0.06 38 1 0.05 -0.02 -0.07 0.06 0.25 0.34 -0.06 -0.10 -0.14 39 6 0.06 0.02 0.06 -0.03 -0.11 -0.14 0.01 0.02 0.06 40 1 0.04 0.09 0.20 -0.08 -0.23 -0.32 0.06 0.07 0.11 41 6 0.02 -0.09 -0.10 0.00 0.01 0.04 -0.04 0.02 0.01 42 6 -0.05 0.07 -0.06 -0.01 0.01 0.01 0.02 -0.02 0.01 43 1 -0.08 0.10 -0.15 0.02 -0.01 0.08 -0.00 -0.00 0.00 44 1 -0.09 0.10 -0.15 0.02 0.01 0.10 0.02 -0.05 0.01 45 1 0.03 -0.09 -0.03 -0.09 0.13 -0.01 0.02 -0.02 0.01 46 6 0.08 -0.03 -0.00 -0.01 0.00 0.01 -0.08 0.02 0.01 47 1 -0.03 0.02 0.06 0.02 -0.02 -0.01 -0.06 0.01 -0.01 48 1 0.09 -0.00 0.06 -0.02 0.01 0.02 -0.09 0.02 -0.01 49 1 0.22 -0.03 0.03 -0.02 0.02 -0.01 -0.11 0.02 -0.00 50 6 -0.04 -0.06 -0.06 -0.05 -0.01 0.01 -0.02 -0.00 -0.02 51 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 53 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 7 -0.09 -0.04 -0.06 -0.06 -0.01 -0.04 -0.02 0.03 0.08 56 7 -0.01 -0.10 0.03 0.01 0.06 0.09 0.02 0.04 -0.02 57 7 -0.04 -0.04 -0.06 -0.05 0.01 -0.03 -0.02 -0.01 -0.01 58 7 -0.01 -0.03 0.03 0.01 0.02 0.03 -0.01 0.00 0.01 59 6 -0.06 0.04 -0.10 -0.01 0.02 -0.01 -0.03 0.01 -0.05 60 1 -0.02 0.06 -0.03 0.04 0.02 0.06 -0.01 0.01 -0.04 61 1 -0.03 0.08 -0.04 -0.01 0.04 -0.05 -0.02 0.02 -0.06 62 1 -0.12 0.10 -0.19 0.00 0.05 -0.06 -0.03 0.02 -0.07 63 6 0.09 -0.01 0.04 0.06 0.01 0.05 0.07 -0.00 0.05 64 6 0.03 -0.03 -0.03 0.02 0.01 -0.01 0.02 -0.02 -0.02 65 6 0.03 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 -0.03 66 6 -0.08 -0.07 -0.01 -0.04 -0.00 -0.03 -0.06 -0.04 -0.02 67 1 -0.18 -0.05 -0.03 -0.12 0.02 -0.04 -0.13 -0.03 -0.05 68 6 0.05 -0.04 0.08 0.05 -0.03 0.03 0.05 -0.03 0.04 69 1 0.15 -0.01 0.08 0.11 -0.03 0.05 0.13 -0.01 0.05 70 6 -0.08 -0.00 0.03 -0.04 -0.01 -0.00 -0.06 0.00 0.01 71 1 -0.12 -0.04 -0.01 -0.07 0.01 -0.02 -0.11 0.00 -0.02 72 6 -0.02 0.06 -0.02 -0.03 0.00 0.00 -0.02 0.02 0.01 73 6 0.03 0.07 -0.02 -0.00 -0.01 0.01 0.01 0.02 -0.00 74 1 0.07 0.12 -0.02 0.02 0.02 0.01 0.03 0.04 -0.01 75 1 0.04 0.03 0.00 -0.00 -0.03 0.02 0.01 -0.01 0.00 76 1 0.05 0.05 0.00 0.01 -0.03 0.02 0.03 0.02 -0.00 77 1 0.02 0.00 -0.03 0.02 0.01 -0.03 0.01 0.01 -0.00 78 1 0.03 0.01 -0.06 0.02 0.01 -0.04 0.03 0.02 -0.04 79 1 0.03 0.01 -0.05 0.02 0.01 -0.03 0.02 0.02 -0.03 73 74 75 A A A Frequencies -- 548.4724 552.7567 562.1813 Red. masses -- 4.9756 5.3654 4.7143 Frc consts -- 0.8819 0.9659 0.8779 IR Inten -- 2.6410 22.9711 7.7893 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.01 -0.05 -0.01 0.01 0.14 0.00 0.00 0.03 2 13 0.00 0.03 0.06 0.00 -0.01 0.03 0.01 0.00 -0.02 3 6 -0.03 -0.01 -0.00 -0.09 0.06 -0.02 0.00 0.02 0.02 4 6 -0.05 -0.06 0.01 -0.16 -0.03 0.03 -0.01 -0.02 0.03 5 1 -0.06 -0.05 0.01 -0.16 -0.03 0.00 -0.00 -0.02 0.03 6 6 0.03 -0.07 0.02 0.01 -0.05 0.01 0.02 -0.04 -0.03 7 1 0.05 -0.04 0.03 0.11 0.11 -0.05 0.04 -0.02 -0.07 8 6 0.01 -0.03 -0.01 0.09 -0.18 0.02 0.04 -0.05 0.04 9 1 -0.09 -0.03 -0.01 0.08 -0.19 -0.02 0.04 -0.05 0.07 10 6 0.07 0.08 -0.02 0.11 -0.07 0.03 0.03 -0.03 -0.01 11 6 0.08 0.14 -0.02 0.05 0.06 -0.04 -0.00 0.03 -0.02 12 1 0.10 0.14 -0.02 -0.07 0.05 -0.06 -0.04 0.03 0.01 13 6 0.04 0.04 -0.03 0.06 0.10 -0.01 -0.01 0.04 0.01 14 1 0.11 -0.08 -0.03 0.10 0.05 -0.00 0.01 0.02 0.05 15 6 -0.09 0.03 0.01 -0.06 0.07 -0.01 -0.03 0.02 -0.01 16 1 -0.10 0.01 0.01 -0.07 0.05 -0.02 -0.02 0.04 0.01 17 6 -0.05 -0.03 0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 18 6 -0.03 0.04 -0.00 -0.03 -0.03 0.03 0.00 -0.01 -0.02 19 6 -0.03 0.00 0.04 0.06 0.05 -0.07 0.00 0.02 -0.02 20 6 0.02 0.03 0.05 -0.03 -0.05 -0.07 -0.00 -0.02 -0.02 21 6 -0.01 -0.04 0.00 0.02 0.04 0.02 0.00 0.01 0.01 22 1 -0.01 -0.03 -0.03 0.03 0.04 0.07 0.01 0.01 0.03 23 1 -0.02 -0.04 -0.08 0.04 0.04 0.17 0.01 0.01 0.04 24 1 -0.03 -0.12 0.05 0.06 0.19 -0.07 0.01 0.05 -0.02 25 6 -0.02 0.01 -0.01 0.03 -0.00 0.00 0.01 -0.01 -0.00 26 1 -0.11 0.04 -0.02 0.16 -0.04 0.00 0.04 -0.01 -0.00 27 1 0.01 -0.03 -0.05 -0.02 0.06 0.07 0.00 0.01 0.01 28 1 -0.01 -0.03 -0.05 0.03 0.04 0.05 0.02 0.00 0.01 29 6 0.04 0.04 -0.01 -0.07 -0.06 0.02 -0.02 -0.01 0.00 30 1 0.03 0.00 -0.07 -0.06 -0.02 0.08 -0.02 -0.01 0.02 31 1 0.02 0.01 -0.02 -0.05 -0.02 0.02 -0.01 0.00 0.01 32 1 0.07 0.10 -0.03 -0.10 -0.14 0.04 -0.03 -0.03 0.01 33 6 -0.01 -0.01 0.02 0.05 0.02 -0.14 0.02 0.02 -0.03 34 6 -0.01 0.03 -0.00 0.09 -0.07 0.00 0.03 -0.02 -0.00 35 6 0.01 0.00 -0.01 0.05 0.01 0.05 0.02 -0.00 -0.00 36 1 0.01 -0.03 -0.01 0.07 0.16 0.05 0.02 0.03 -0.01 37 6 0.02 0.00 -0.00 -0.05 -0.06 -0.03 -0.01 -0.01 0.01 38 1 -0.00 0.02 -0.01 -0.04 -0.10 -0.07 -0.00 -0.01 0.01 39 6 0.02 -0.03 0.02 -0.04 0.10 -0.00 -0.01 0.02 -0.02 40 1 0.00 -0.03 0.03 0.06 0.17 0.02 0.02 0.03 -0.03 41 6 0.01 -0.03 0.01 -0.06 0.09 -0.04 -0.02 0.03 -0.01 42 6 -0.02 0.04 -0.02 0.09 -0.13 0.08 0.03 -0.04 0.03 43 1 -0.04 0.05 -0.04 0.07 -0.13 0.09 0.02 -0.04 0.03 44 1 -0.03 0.03 -0.02 0.09 -0.16 0.10 0.03 -0.05 0.04 45 1 -0.02 0.02 -0.02 0.07 -0.11 0.08 0.02 -0.03 0.02 46 6 0.02 -0.01 0.00 -0.13 0.04 0.00 -0.05 0.02 0.00 47 1 0.03 -0.00 -0.00 -0.17 0.03 0.02 -0.07 0.01 0.01 48 1 -0.01 0.01 0.01 -0.08 -0.00 -0.01 -0.03 -0.00 0.00 49 1 0.03 0.00 -0.01 -0.17 0.02 0.02 -0.06 0.01 0.01 50 6 0.03 -0.08 0.00 -0.09 -0.05 0.02 0.14 0.07 -0.04 51 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 7 -0.04 -0.01 0.02 0.04 0.07 -0.05 -0.04 0.04 -0.02 56 7 -0.02 -0.00 0.02 0.05 0.04 -0.08 0.02 0.01 -0.02 57 7 0.04 -0.05 0.01 -0.00 -0.01 -0.01 -0.10 -0.02 0.05 58 7 0.02 -0.08 -0.08 0.01 -0.00 -0.00 0.07 0.04 -0.04 59 6 0.03 -0.02 0.04 -0.01 0.01 -0.01 0.01 -0.00 0.01 60 1 0.04 -0.00 0.08 0.11 0.00 0.12 -0.17 -0.01 -0.20 61 1 0.05 0.02 0.08 0.00 0.06 -0.12 -0.01 -0.08 0.18 62 1 -0.01 0.02 -0.02 0.03 0.05 -0.08 -0.06 -0.06 0.10 63 6 -0.15 -0.08 -0.16 0.03 -0.01 0.00 -0.12 -0.02 -0.05 64 6 -0.10 -0.03 0.07 -0.04 0.02 0.02 0.10 -0.12 -0.05 65 6 -0.09 -0.04 0.18 -0.02 -0.00 0.05 0.05 0.00 -0.11 66 6 0.11 0.02 0.08 -0.00 0.05 -0.01 0.03 -0.22 0.05 67 1 0.34 -0.05 0.08 0.00 0.04 -0.03 0.08 -0.22 0.10 68 6 -0.14 0.09 -0.07 0.04 0.02 -0.00 -0.15 -0.03 -0.00 69 1 -0.30 0.06 -0.09 0.03 -0.02 0.05 -0.12 0.11 -0.20 70 6 0.16 0.01 -0.07 0.01 -0.00 -0.08 0.00 0.03 0.25 71 1 0.26 -0.09 -0.02 -0.04 0.01 -0.10 0.17 -0.03 0.35 72 6 0.09 -0.00 -0.08 0.04 -0.04 -0.01 -0.11 0.13 0.03 73 6 0.03 0.08 -0.04 -0.01 -0.02 0.01 0.04 0.12 -0.04 74 1 -0.02 0.04 -0.03 -0.04 -0.04 0.02 0.13 0.15 -0.10 75 1 0.04 0.17 -0.06 -0.01 0.03 -0.01 0.03 -0.07 -0.01 76 1 -0.02 0.07 -0.03 -0.03 -0.04 0.02 0.13 0.17 -0.09 77 1 -0.09 -0.04 0.18 0.00 -0.02 0.05 -0.05 0.06 -0.04 78 1 -0.10 -0.05 0.20 -0.03 -0.02 0.09 0.08 0.08 -0.27 79 1 -0.07 -0.04 0.16 0.01 -0.01 0.02 -0.04 0.04 -0.03 76 77 78 A A A Frequencies -- 572.0227 589.9816 595.7733 Red. masses -- 5.3787 4.5295 4.2943 Frc consts -- 1.0369 0.9289 0.8981 IR Inten -- 0.7973 5.3330 26.8810 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.00 0.04 0.02 0.03 0.03 -0.01 -0.00 -0.01 2 13 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.03 0.02 3 6 0.02 -0.01 -0.01 0.05 -0.04 -0.11 -0.08 -0.01 -0.08 4 6 0.03 -0.01 0.01 0.10 -0.03 0.01 -0.09 0.04 -0.02 5 1 0.03 0.00 0.00 0.11 -0.05 -0.01 -0.11 0.07 -0.02 6 6 0.03 -0.01 -0.01 0.07 -0.05 0.04 -0.05 0.09 0.05 7 1 0.02 -0.04 -0.04 0.03 -0.13 -0.02 -0.03 0.14 0.02 8 6 0.02 0.01 0.00 0.01 -0.00 -0.05 -0.02 -0.00 -0.06 9 1 0.01 0.00 -0.02 -0.06 -0.05 -0.28 0.02 -0.04 -0.25 10 6 0.00 0.00 0.02 0.03 0.06 0.15 -0.01 -0.02 0.14 11 6 -0.01 -0.00 -0.02 -0.02 0.03 -0.07 0.00 -0.08 -0.02 12 1 -0.01 -0.01 -0.05 -0.01 -0.01 -0.30 -0.05 -0.12 -0.20 13 6 -0.03 -0.02 0.02 -0.06 -0.02 0.07 0.07 0.03 0.02 14 1 -0.01 -0.03 0.04 -0.02 -0.09 0.05 0.01 0.10 -0.05 15 6 -0.05 -0.01 -0.00 -0.09 -0.03 0.01 0.09 0.03 -0.01 16 1 -0.05 -0.02 -0.00 -0.08 -0.01 0.02 0.08 0.00 0.00 17 6 -0.03 -0.01 -0.01 -0.06 -0.06 -0.11 0.04 0.03 -0.11 18 6 -0.01 0.00 0.01 0.02 0.03 0.07 -0.02 -0.00 0.08 19 6 -0.06 0.05 -0.04 -0.02 0.04 -0.00 0.06 -0.01 0.00 20 6 0.00 -0.03 -0.04 0.01 0.02 0.07 -0.01 0.02 0.03 21 6 0.01 0.02 0.01 0.01 -0.06 0.05 0.00 -0.02 0.01 22 1 -0.00 -0.00 0.06 0.01 -0.04 0.01 0.01 -0.01 -0.03 23 1 -0.00 0.05 0.09 0.01 -0.07 -0.01 0.01 -0.04 -0.01 24 1 0.03 0.11 -0.04 0.00 -0.12 0.08 0.02 -0.07 0.04 25 6 0.04 -0.02 -0.01 -0.04 0.02 0.00 -0.04 0.03 0.01 26 1 0.09 -0.02 -0.01 -0.14 0.07 -0.01 -0.06 0.04 0.01 27 1 0.02 0.00 0.02 -0.03 0.01 -0.05 -0.04 0.03 0.01 28 1 0.03 -0.02 -0.00 -0.00 -0.01 -0.05 -0.02 0.02 -0.00 29 6 -0.03 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.00 -0.00 30 1 -0.04 0.00 0.05 -0.00 -0.02 -0.08 0.01 -0.02 -0.04 31 1 0.00 0.03 0.03 -0.01 -0.02 -0.04 -0.03 -0.04 -0.03 32 1 -0.08 -0.06 0.03 0.10 0.10 -0.04 0.06 0.04 -0.02 33 6 0.05 -0.03 -0.01 -0.01 -0.01 -0.05 -0.02 -0.03 -0.01 34 6 0.15 0.15 -0.03 -0.01 -0.03 -0.01 -0.02 0.02 -0.01 35 6 0.28 0.03 -0.09 -0.02 0.01 0.04 -0.00 0.01 0.02 36 1 0.27 0.00 -0.14 -0.01 0.06 0.09 0.00 0.01 0.07 37 6 0.06 -0.06 0.01 -0.01 -0.02 -0.04 -0.01 -0.03 -0.02 38 1 -0.20 0.11 -0.05 0.02 -0.06 -0.05 -0.04 -0.03 -0.04 39 6 0.03 -0.22 0.18 0.00 0.06 -0.00 0.01 -0.03 0.06 40 1 0.07 -0.16 0.23 0.03 0.09 0.03 -0.01 -0.02 0.10 41 6 -0.12 -0.17 0.03 0.00 0.03 -0.02 0.01 -0.05 0.01 42 6 -0.05 0.09 -0.06 0.02 -0.03 0.02 -0.03 0.04 -0.03 43 1 -0.22 0.19 -0.17 0.04 -0.04 0.03 -0.02 0.04 -0.04 44 1 -0.04 -0.10 0.03 0.02 -0.01 0.01 -0.03 0.05 -0.05 45 1 -0.11 -0.01 -0.04 0.02 -0.00 0.01 -0.02 0.03 -0.03 46 6 -0.15 0.03 0.02 -0.01 0.00 -0.00 0.04 -0.01 -0.01 47 1 -0.08 0.10 0.00 -0.03 -0.01 0.01 0.07 0.01 -0.01 48 1 -0.32 0.15 0.04 0.03 -0.02 -0.00 -0.01 0.02 -0.00 49 1 0.03 0.09 -0.02 -0.03 -0.01 0.01 0.08 0.00 -0.02 50 6 0.04 0.02 -0.00 0.10 -0.02 -0.01 -0.19 -0.11 0.07 51 53 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 55 7 0.02 -0.01 -0.02 -0.11 0.00 -0.11 0.13 -0.06 -0.02 56 7 -0.17 0.13 -0.04 0.05 -0.01 0.03 -0.03 0.04 0.01 57 7 0.01 0.01 -0.01 -0.01 -0.02 -0.07 0.03 0.03 -0.07 58 7 -0.02 -0.01 0.02 -0.01 -0.04 0.08 0.18 0.07 -0.03 59 6 0.01 -0.00 0.02 0.03 0.00 0.08 -0.00 -0.00 0.02 60 1 -0.03 0.00 -0.02 -0.07 0.05 0.04 0.30 0.01 0.38 61 1 0.01 -0.02 0.07 0.05 -0.00 0.30 0.03 0.14 -0.26 62 1 -0.01 -0.01 0.04 -0.09 0.04 0.03 0.11 0.12 -0.17 63 6 -0.00 0.02 0.01 -0.05 0.07 0.00 -0.06 0.00 -0.02 64 6 0.01 0.03 -0.01 0.01 0.13 -0.03 0.01 -0.02 -0.02 65 6 0.01 0.01 -0.02 0.04 0.02 -0.11 0.02 -0.00 -0.05 66 6 0.01 0.03 -0.00 0.06 0.13 0.03 0.04 -0.05 0.02 67 1 -0.01 0.04 0.01 0.09 0.16 0.13 0.11 -0.05 0.07 68 6 0.00 -0.00 -0.01 -0.06 0.02 -0.02 -0.07 0.01 -0.02 69 1 -0.01 -0.01 0.01 -0.12 -0.02 0.01 -0.07 0.06 -0.08 70 6 0.00 -0.01 0.00 0.04 -0.01 0.04 0.02 0.02 0.10 71 1 0.00 0.01 0.00 0.11 0.04 0.09 0.11 0.02 0.16 72 6 -0.01 -0.01 0.01 -0.04 -0.04 0.03 -0.06 0.03 0.02 73 6 -0.01 -0.03 0.01 -0.05 -0.13 0.05 -0.01 -0.00 -0.00 74 1 -0.01 -0.03 0.01 -0.05 -0.13 0.03 0.02 -0.00 -0.03 75 1 -0.01 -0.02 0.01 -0.05 -0.15 0.05 -0.02 -0.08 -0.01 76 1 -0.01 -0.03 0.01 -0.04 -0.11 0.03 0.04 0.02 -0.03 77 1 0.02 -0.00 -0.05 0.10 -0.01 -0.23 0.00 0.01 -0.03 78 1 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.02 0.01 -0.08 79 1 0.01 -0.01 -0.02 0.04 -0.04 -0.10 -0.00 0.01 -0.03 79 80 81 A A A Frequencies -- 615.0146 623.1069 634.6012 Red. masses -- 4.2556 5.0892 4.7825 Frc consts -- 0.9484 1.1642 1.1348 IR Inten -- 7.5878 10.1558 11.8801 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.03 -0.02 -0.02 -0.04 -0.04 0.01 0.00 0.01 2 13 -0.03 -0.00 -0.02 0.02 0.01 -0.01 -0.05 0.02 -0.02 3 6 0.03 0.06 0.15 -0.03 0.13 -0.01 0.05 0.03 -0.06 4 6 -0.02 -0.03 -0.09 -0.13 0.04 0.03 0.07 -0.00 0.12 5 1 -0.01 -0.07 -0.17 -0.09 -0.02 0.06 0.10 -0.03 0.21 6 6 -0.00 -0.02 0.05 -0.08 0.02 -0.02 0.02 -0.08 -0.11 7 1 0.02 0.02 0.20 0.00 0.17 -0.06 0.00 -0.12 -0.18 8 6 -0.01 -0.02 -0.03 0.03 -0.14 0.05 0.03 -0.01 0.11 9 1 -0.03 0.01 0.14 0.09 -0.13 0.10 -0.01 0.02 0.27 10 6 0.01 0.01 -0.14 0.06 -0.06 -0.03 0.02 0.02 -0.10 11 6 0.03 0.10 0.10 0.00 0.07 -0.01 -0.00 0.05 -0.06 12 1 0.08 0.14 0.30 -0.07 0.07 0.04 0.06 0.07 0.01 13 6 -0.03 -0.02 -0.12 0.00 0.08 -0.01 -0.07 -0.05 0.08 14 1 0.01 -0.09 -0.17 0.01 0.07 0.01 0.01 -0.15 0.17 15 6 -0.03 0.01 0.09 0.02 0.03 -0.02 -0.13 -0.06 -0.07 16 1 -0.01 0.05 0.12 0.06 0.10 -0.07 -0.15 -0.09 -0.27 17 6 0.01 -0.05 0.05 0.07 -0.06 0.05 -0.03 -0.04 0.20 18 6 0.02 0.00 -0.04 0.06 -0.01 -0.01 0.02 0.01 -0.03 19 6 -0.05 -0.01 0.01 0.11 0.06 -0.04 0.02 0.07 -0.04 20 6 0.01 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0.02 0.08 0.00 0.04 0.04 0.02 57 7 0.08 -0.06 -0.08 -0.12 -0.11 0.05 0.23 0.02 0.02 58 7 0.10 -0.01 0.01 -0.07 -0.07 0.03 0.06 0.06 -0.09 59 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 60 1 0.14 0.05 0.24 -0.20 0.03 -0.20 0.20 -0.05 0.16 61 1 0.04 0.10 -0.01 0.01 -0.05 0.27 -0.03 0.04 -0.36 62 1 -0.03 0.13 -0.20 -0.14 -0.01 0.01 0.16 -0.01 -0.05 63 6 -0.03 0.04 0.01 0.00 0.02 0.01 0.01 -0.00 0.01 64 6 0.02 0.09 -0.04 0.01 0.06 -0.01 0.02 -0.02 -0.00 65 6 0.05 0.02 -0.12 0.02 0.01 -0.05 0.01 -0.00 -0.02 66 6 0.04 0.08 0.04 0.00 0.08 0.01 -0.02 -0.03 -0.01 67 1 0.08 0.10 0.12 -0.01 0.09 0.04 -0.05 -0.03 -0.03 68 6 -0.06 0.05 0.01 -0.01 0.02 0.02 0.02 0.01 0.02 69 1 -0.08 0.05 0.00 -0.03 -0.00 0.04 0.05 0.04 -0.02 70 6 0.01 0.03 0.09 -0.00 0.01 0.00 -0.04 0.03 0.04 71 1 0.08 0.07 0.14 -0.01 0.03 0.00 -0.06 0.05 0.02 72 6 -0.07 -0.01 0.05 -0.01 -0.02 0.02 -0.01 0.01 0.04 73 6 -0.05 -0.11 0.04 -0.02 -0.06 0.02 -0.01 -0.01 0.01 74 1 -0.03 -0.13 0.01 -0.02 -0.07 0.02 -0.01 -0.04 -0.01 75 1 -0.06 -0.19 0.03 -0.02 -0.07 0.02 -0.02 -0.05 -0.01 76 1 0.00 -0.07 -0.01 -0.02 -0.05 0.01 0.02 0.02 -0.02 77 1 0.09 -0.01 -0.21 0.06 -0.01 -0.12 -0.00 0.01 -0.00 78 1 0.02 -0.04 -0.05 0.00 -0.03 0.00 0.01 0.01 -0.05 79 1 0.05 -0.03 -0.12 0.03 -0.02 -0.05 -0.00 0.01 -0.01 82 83 84 A A A Frequencies -- 663.4244 698.0919 707.0337 Red. masses -- 4.8988 4.5989 5.0437 Frc consts -- 1.2704 1.3205 1.4855 IR Inten -- 5.9638 14.3556 28.6260 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.02 0.03 0.01 -0.01 -0.10 -0.03 -0.03 -0.05 2 13 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 3 6 -0.09 -0.09 -0.12 -0.02 -0.06 -0.00 -0.02 -0.02 -0.18 4 6 -0.06 0.05 0.10 0.02 -0.01 0.01 -0.02 0.01 -0.02 5 1 -0.08 0.15 0.33 0.01 0.04 0.09 0.00 0.05 0.26 6 6 -0.08 0.05 -0.11 0.02 -0.01 -0.02 -0.03 0.02 0.03 7 1 -0.08 0.05 -0.07 -0.00 -0.05 0.04 -0.01 0.05 0.06 8 6 -0.04 0.10 0.07 -0.01 0.05 0.00 -0.01 -0.03 -0.04 9 1 -0.03 0.13 0.22 -0.02 0.07 0.09 -0.04 -0.06 -0.22 10 6 -0.02 0.04 -0.06 -0.03 0.00 -0.03 0.05 0.06 0.20 11 6 0.04 0.05 -0.06 0.01 -0.02 0.01 0.00 0.06 -0.08 12 1 0.04 0.05 -0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.46 13 6 0.08 0.08 0.04 0.03 0.02 -0.01 -0.02 0.01 0.11 14 1 0.06 0.11 0.02 0.01 0.04 -0.03 -0.01 -0.07 -0.06 15 6 0.09 0.02 -0.09 0.02 0.02 -0.01 -0.02 -0.03 -0.06 16 1 0.08 0.01 -0.38 0.01 -0.02 -0.07 -0.00 0.00 -0.19 17 6 0.10 0.00 0.20 0.00 0.04 0.04 0.03 -0.06 0.01 18 6 -0.00 -0.02 -0.00 -0.03 -0.00 0.02 0.03 -0.03 -0.10 19 6 0.01 -0.14 0.03 0.05 0.03 0.12 -0.19 0.10 0.06 20 6 0.00 0.02 0.03 -0.01 -0.02 -0.05 0.01 -0.02 -0.03 21 6 -0.00 -0.01 -0.00 -0.01 0.09 -0.08 -0.01 0.06 -0.05 22 1 -0.01 -0.00 -0.06 -0.01 0.08 -0.06 -0.01 0.04 0.00 23 1 -0.00 -0.02 -0.07 -0.01 0.09 -0.00 -0.02 0.09 -0.01 24 1 0.00 -0.11 0.04 0.02 0.16 -0.12 -0.02 0.13 -0.09 25 6 -0.05 0.03 0.01 0.08 -0.05 -0.02 0.13 -0.08 -0.05 26 1 -0.07 0.04 0.01 0.19 -0.09 -0.02 0.08 -0.05 -0.06 27 1 -0.04 0.01 0.01 0.06 -0.02 0.03 0.15 -0.10 -0.06 28 1 -0.07 0.03 0.01 0.07 -0.01 0.03 0.13 -0.11 -0.07 29 6 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0.05 0.06 -0.01 -0.01 -0.00 48 1 -0.03 -0.02 0.01 -0.02 0.03 0.06 0.00 -0.01 -0.01 49 1 -0.13 0.01 0.02 0.13 -0.01 0.03 -0.04 -0.01 0.00 50 6 0.04 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.02 0.00 51 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 54 53 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 55 7 0.00 -0.15 -0.02 -0.07 -0.03 0.03 0.08 0.05 0.24 56 7 -0.08 -0.05 -0.00 0.03 0.11 0.25 0.05 -0.05 0.00 57 7 -0.04 -0.11 0.03 -0.03 -0.00 -0.03 0.06 -0.04 0.09 58 7 0.01 -0.07 -0.01 0.01 -0.02 0.03 -0.03 0.01 -0.10 59 6 -0.01 -0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.00 0.01 60 1 -0.05 0.04 -0.02 -0.01 0.02 0.02 -0.00 -0.04 -0.05 61 1 0.02 0.02 0.11 0.01 0.02 0.04 -0.02 -0.05 -0.07 62 1 -0.11 0.06 -0.14 -0.04 0.03 -0.06 0.07 -0.07 0.10 63 6 0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.05 -0.01 -0.04 64 6 0.00 0.04 -0.02 -0.02 0.01 -0.01 0.06 -0.01 0.02 65 6 0.03 0.01 -0.07 -0.00 0.00 -0.00 0.02 -0.00 -0.02 66 6 0.00 0.06 0.03 0.01 0.01 0.01 -0.05 -0.00 -0.01 67 1 0.01 0.06 0.05 0.05 0.00 0.03 -0.14 0.00 -0.07 68 6 -0.03 0.06 0.04 -0.02 0.01 -0.01 0.04 0.03 0.05 69 1 -0.04 0.05 0.05 -0.01 -0.00 0.01 0.01 0.05 0.01 70 6 -0.00 0.03 0.03 0.02 -0.00 0.00 -0.05 0.03 0.00 71 1 0.01 0.03 0.04 0.05 -0.01 0.02 -0.14 0.04 -0.05 72 6 -0.02 -0.01 0.02 -0.01 0.00 -0.01 0.04 -0.00 0.05 73 6 -0.03 -0.07 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 74 1 -0.02 -0.08 0.01 0.01 0.02 -0.00 -0.05 -0.10 0.01 75 1 -0.03 -0.11 0.02 0.00 -0.01 0.01 -0.02 -0.02 -0.02 76 1 -0.00 -0.04 -0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.03 77 1 0.06 -0.01 -0.13 0.01 -0.00 -0.00 0.00 0.01 -0.06 78 1 0.01 -0.03 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.07 79 1 0.04 -0.02 -0.08 0.02 0.00 -0.02 -0.04 -0.01 0.03 85 86 87 A A A Frequencies -- 717.5222 744.1858 755.3738 Red. masses -- 4.2954 5.8127 3.6340 Frc consts -- 1.3029 1.8967 1.2217 IR Inten -- 3.6320 11.5091 8.8919 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 -0.01 0.00 0.01 -0.02 -0.03 0.01 -0.01 -0.01 2 13 0.01 -0.03 -0.01 -0.02 0.00 -0.04 0.01 -0.01 0.01 3 6 -0.00 -0.03 -0.11 0.03 0.08 -0.02 0.00 -0.02 -0.03 4 6 0.03 -0.01 0.04 -0.03 0.04 -0.05 0.04 -0.03 -0.02 5 1 0.04 0.05 0.27 0.04 -0.04 0.05 0.07 0.04 0.30 6 6 0.03 -0.04 -0.05 -0.08 0.04 0.04 0.04 -0.05 -0.03 7 1 0.04 -0.03 0.10 -0.03 0.12 0.02 0.05 -0.02 0.31 8 6 0.01 0.01 0.01 0.00 -0.11 -0.01 -0.00 0.01 -0.04 9 1 0.04 0.04 0.19 0.02 -0.13 -0.12 0.00 0.07 0.26 10 6 -0.03 -0.03 -0.02 0.08 0.04 0.09 -0.02 0.00 0.02 11 6 -0.02 -0.07 0.02 0.00 0.14 -0.05 -0.01 -0.04 0.03 12 1 -0.07 -0.10 -0.12 0.06 0.11 -0.21 -0.05 -0.10 -0.28 13 6 0.02 0.01 0.04 -0.10 -0.05 0.06 0.02 0.01 0.04 14 1 -0.03 0.03 -0.16 -0.03 -0.18 0.01 -0.03 -0.02 -0.28 15 6 0.01 0.01 -0.02 -0.03 -0.07 -0.01 0.00 0.01 0.00 16 1 -0.05 -0.10 -0.33 0.03 0.05 -0.00 -0.05 -0.08 -0.24 17 6 -0.02 0.09 0.13 0.05 -0.11 -0.01 -0.02 0.05 0.02 18 6 -0.03 0.02 0.00 0.10 -0.02 -0.09 -0.02 0.00 -0.01 19 6 -0.14 0.13 -0.03 0.19 -0.18 0.09 0.22 -0.10 0.12 20 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 21 6 0.00 -0.01 0.01 -0.01 0.06 -0.06 -0.01 0.08 -0.07 22 1 0.01 -0.01 0.06 -0.02 0.06 -0.14 -0.03 0.08 -0.14 23 1 -0.00 0.01 0.04 -0.01 0.05 -0.11 -0.01 0.07 -0.11 24 1 -0.02 0.06 -0.02 0.03 -0.04 -0.01 0.03 -0.00 -0.04 25 6 0.06 -0.04 -0.03 -0.04 0.02 0.02 -0.01 0.01 0.01 26 1 -0.01 0.01 -0.04 0.07 -0.03 0.03 0.11 -0.04 0.01 27 1 0.08 -0.06 -0.06 -0.06 0.05 0.07 -0.03 0.03 0.07 28 1 0.07 -0.07 -0.07 -0.06 0.07 0.08 -0.03 0.05 0.06 29 6 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.06 -0.05 -0.00 30 1 -0.02 0.01 0.03 -0.00 -0.02 -0.00 -0.05 -0.06 -0.01 31 1 0.02 0.03 0.01 -0.04 -0.04 -0.02 -0.08 -0.08 -0.03 32 1 -0.03 -0.02 0.02 0.02 -0.03 -0.00 -0.00 -0.05 -0.01 33 6 0.01 -0.00 -0.05 -0.04 -0.06 0.00 0.02 -0.03 -0.16 34 6 -0.00 0.02 0.03 -0.01 0.01 0.02 0.03 0.06 0.06 35 6 -0.01 -0.03 -0.00 -0.02 0.03 -0.04 0.02 -0.06 -0.02 36 1 -0.03 -0.06 -0.06 -0.02 -0.01 -0.00 0.01 -0.07 -0.13 37 6 -0.02 -0.02 0.05 0.07 0.09 -0.06 -0.06 -0.05 0.12 38 1 -0.02 -0.05 0.03 0.06 0.11 -0.05 -0.08 -0.10 0.04 39 6 -0.02 -0.01 -0.01 0.04 -0.02 -0.01 -0.06 -0.01 -0.03 40 1 -0.02 -0.04 -0.07 -0.01 -0.04 0.01 -0.02 -0.05 -0.14 41 6 0.01 0.02 0.03 0.00 -0.01 0.03 0.02 0.06 0.05 42 6 -0.01 0.03 -0.01 0.02 -0.04 0.04 -0.02 0.05 -0.02 43 1 -0.01 0.03 -0.04 0.01 -0.03 0.01 -0.06 0.08 -0.10 44 1 -0.02 0.05 -0.04 0.01 -0.06 0.02 -0.04 0.04 -0.08 45 1 0.01 -0.01 -0.01 0.04 -0.08 0.04 0.03 -0.06 -0.00 46 6 0.03 -0.01 0.00 -0.06 0.01 0.01 0.05 -0.00 0.00 47 1 0.07 -0.01 -0.02 -0.04 -0.01 -0.00 0.14 -0.04 -0.05 48 1 0.02 -0.01 -0.02 -0.04 -0.00 0.00 0.06 -0.02 -0.04 49 1 -0.00 -0.00 -0.01 -0.10 0.01 0.01 -0.05 0.01 -0.03 50 6 -0.01 -0.02 -0.01 -0.03 0.05 0.01 0.00 -0.01 -0.00 51 53 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 53 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 55 7 0.05 0.05 0.08 -0.05 0.03 0.04 -0.13 0.06 0.04 56 7 0.06 -0.03 -0.05 -0.09 0.01 0.03 -0.02 0.08 -0.02 57 7 -0.07 0.05 -0.10 0.08 -0.02 0.06 -0.03 0.02 -0.05 58 7 0.04 -0.01 0.16 -0.01 0.06 0.06 0.01 -0.01 -0.00 59 6 -0.02 0.01 -0.03 -0.03 0.02 -0.05 0.01 -0.01 0.03 60 1 -0.01 0.05 0.03 -0.03 -0.02 -0.11 0.02 0.01 0.07 61 1 0.01 0.06 0.06 -0.06 -0.02 -0.15 0.03 0.02 0.07 62 1 -0.10 0.08 -0.14 0.05 -0.05 0.04 -0.01 0.02 -0.01 63 6 0.12 0.02 0.10 0.14 0.05 0.14 -0.06 -0.01 -0.05 64 6 -0.12 0.02 -0.05 -0.11 0.02 -0.05 0.04 -0.01 0.02 65 6 -0.04 0.00 0.04 -0.05 0.00 0.06 0.01 -0.00 -0.01 66 6 0.09 0.01 0.01 0.09 0.00 -0.03 -0.03 -0.00 -0.00 67 1 0.26 -0.00 0.13 0.18 0.02 0.09 -0.05 -0.00 -0.03 68 6 -0.08 -0.06 -0.10 -0.03 -0.13 -0.14 0.02 0.02 0.03 69 1 -0.01 -0.10 -0.03 0.05 -0.14 -0.09 -0.01 0.02 0.02 70 6 0.08 -0.06 0.01 0.04 -0.07 0.05 -0.02 0.01 -0.02 71 1 0.25 -0.06 0.11 0.15 -0.00 0.12 -0.04 -0.00 -0.04 72 6 -0.09 0.01 -0.08 -0.10 0.02 -0.04 0.04 -0.01 0.02 73 6 0.00 0.05 -0.03 0.01 0.07 -0.03 0.00 -0.01 0.01 74 1 0.11 0.20 -0.03 0.12 0.21 -0.03 -0.04 -0.06 0.01 75 1 0.03 0.02 0.05 0.03 0.01 0.05 -0.00 0.02 -0.02 76 1 0.01 -0.05 0.06 0.04 -0.01 0.04 -0.01 0.02 -0.02 77 1 -0.00 -0.01 0.13 -0.02 -0.01 0.17 -0.01 0.01 -0.04 78 1 -0.02 -0.01 0.15 -0.03 -0.01 0.18 0.00 0.00 -0.06 79 1 0.09 0.03 -0.08 0.08 0.03 -0.05 -0.04 -0.01 0.04 88 89 90 A A A Frequencies -- 766.0500 780.1065 780.7823 Red. masses -- 3.4605 2.2379 3.8894 Frc consts -- 1.1965 0.8024 1.3970 IR Inten -- 6.0720 0.8038 3.1943 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 2 13 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 3 6 -0.02 -0.04 0.04 -0.02 -0.03 -0.07 0.03 0.05 -0.02 4 6 0.00 -0.02 -0.01 -0.00 0.00 0.04 0.03 0.00 -0.00 5 1 -0.04 -0.03 -0.28 -0.02 -0.00 -0.09 0.07 -0.01 0.17 6 6 0.03 0.00 0.07 0.00 0.00 0.01 0.00 -0.02 -0.04 7 1 -0.03 -0.13 -0.32 -0.03 -0.05 -0.26 0.04 0.05 0.24 8 6 -0.01 0.06 0.01 0.00 0.02 0.05 0.02 -0.06 -0.01 9 1 -0.09 -0.02 -0.42 -0.04 -0.03 -0.24 0.07 -0.00 0.28 10 6 -0.02 0.02 0.06 -0.01 -0.00 -0.04 -0.00 -0.04 -0.02 11 6 0.01 -0.03 -0.04 -0.00 0.00 -0.05 -0.01 -0.05 0.04 12 1 0.02 0.01 0.16 0.06 0.11 0.49 -0.05 -0.08 -0.09 13 6 0.04 0.02 -0.02 -0.01 -0.01 -0.07 -0.00 -0.01 0.01 14 1 0.05 0.08 0.22 0.05 0.09 0.45 -0.03 -0.01 -0.11 15 6 0.00 0.01 -0.04 0.01 -0.00 -0.01 -0.02 0.01 0.02 16 1 0.01 0.03 0.17 0.05 0.07 0.30 -0.06 -0.05 -0.02 17 6 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.04 0.05 -0.04 18 6 -0.04 -0.03 -0.07 0.01 0.01 0.09 0.00 0.05 0.05 19 6 0.03 -0.00 0.03 -0.00 0.05 0.04 0.02 0.04 -0.02 20 6 -0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 21 6 -0.00 0.02 -0.02 -0.00 0.04 -0.02 0.00 -0.00 0.01 22 1 -0.01 0.02 -0.03 -0.01 0.04 -0.04 0.00 -0.00 0.01 23 1 -0.00 0.02 -0.02 -0.01 0.05 -0.03 0.00 0.00 0.01 24 1 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 0.01 0.00 25 6 0.01 -0.01 0.00 0.05 -0.03 -0.01 0.01 -0.00 -0.00 26 1 0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 27 1 0.01 -0.00 0.00 0.06 -0.04 -0.03 0.01 -0.00 -0.00 28 1 0.02 -0.00 0.00 0.06 -0.05 -0.03 0.00 -0.01 -0.00 29 6 -0.02 -0.01 -0.00 -0.05 -0.04 0.00 -0.02 -0.02 -0.00 30 1 -0.02 -0.02 -0.00 -0.07 -0.06 -0.01 -0.03 -0.03 -0.02 31 1 -0.02 -0.02 -0.01 -0.08 -0.06 -0.03 -0.03 -0.03 -0.02 32 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.01 33 6 0.03 0.02 -0.06 -0.03 -0.09 -0.13 -0.07 -0.11 -0.03 34 6 0.02 0.02 0.01 -0.00 0.04 0.07 -0.05 0.02 0.06 35 6 0.03 -0.04 0.01 -0.02 -0.03 -0.05 -0.09 0.03 -0.07 36 1 0.03 -0.01 -0.06 -0.01 0.02 0.06 -0.06 0.04 0.20 37 6 -0.06 -0.07 0.08 0.02 0.02 0.01 0.12 0.13 -0.12 38 1 -0.07 -0.10 0.04 0.05 0.10 0.13 0.17 0.30 0.11 39 6 -0.05 0.02 -0.01 -0.00 -0.03 -0.04 0.08 -0.09 -0.02 40 1 0.01 0.01 -0.07 0.01 0.02 0.05 -0.01 -0.00 0.22 41 6 0.00 0.03 -0.00 0.02 0.04 0.07 0.01 -0.02 0.08 42 6 -0.02 0.04 -0.03 0.00 0.00 0.02 0.02 -0.06 0.06 43 1 -0.03 0.05 -0.04 -0.04 0.04 -0.09 0.02 -0.05 -0.03 44 1 -0.02 0.03 -0.03 -0.03 -0.01 -0.07 -0.01 -0.04 -0.04 45 1 -0.01 0.02 -0.02 0.07 -0.15 0.05 0.11 -0.19 0.08 46 6 0.05 -0.01 -0.01 -0.01 0.01 0.02 -0.08 0.02 0.03 47 1 0.06 -0.01 -0.02 0.09 -0.05 -0.05 0.01 -0.04 -0.03 48 1 0.05 -0.01 -0.01 -0.00 -0.03 -0.05 -0.09 -0.01 -0.04 49 1 0.03 -0.00 -0.01 -0.16 0.01 -0.02 -0.20 0.02 -0.00 50 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.02 51 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 7 -0.04 -0.02 0.01 0.00 -0.02 -0.01 0.04 0.06 -0.03 56 7 0.02 0.03 -0.01 0.03 0.04 0.07 -0.00 0.01 0.05 57 7 0.04 -0.01 0.11 0.00 -0.02 -0.01 -0.02 0.06 -0.02 58 7 -0.03 -0.04 -0.05 0.01 0.00 0.02 -0.02 -0.02 -0.03 59 6 -0.03 0.02 -0.06 -0.00 -0.00 -0.01 0.01 0.01 0.02 60 1 -0.04 -0.02 -0.13 0.00 0.01 0.02 0.00 -0.02 -0.01 61 1 -0.06 -0.03 -0.15 0.01 0.01 0.02 -0.01 -0.02 -0.03 62 1 0.04 -0.05 0.04 -0.02 0.02 -0.04 0.04 -0.03 0.08 63 6 0.19 -0.07 0.05 -0.04 0.02 -0.00 0.08 -0.07 -0.01 64 6 -0.08 -0.03 -0.04 0.02 0.02 0.01 -0.03 -0.05 -0.02 65 6 0.01 -0.00 -0.07 -0.00 0.00 0.02 0.02 -0.00 -0.07 66 6 0.02 -0.04 0.08 -0.00 0.02 -0.03 -0.01 -0.06 0.08 67 1 0.07 -0.08 -0.00 0.03 0.03 0.03 -0.08 -0.10 -0.09 68 6 -0.08 0.14 0.07 0.01 -0.05 -0.03 -0.04 0.16 0.11 69 1 -0.08 0.15 0.06 0.07 -0.06 0.00 -0.18 0.18 0.02 70 6 0.07 0.05 -0.00 -0.03 -0.02 0.01 0.07 0.05 -0.04 71 1 0.09 -0.04 -0.00 0.02 0.01 0.04 -0.04 -0.05 -0.11 72 6 -0.07 0.00 -0.08 0.01 0.00 0.02 -0.01 -0.01 -0.06 73 6 -0.04 -0.08 0.01 0.01 0.02 -0.00 -0.03 -0.07 0.01 74 1 0.06 0.04 0.00 -0.01 -0.01 -0.00 0.02 -0.01 0.01 75 1 -0.02 -0.15 0.07 0.00 0.04 -0.02 -0.02 -0.09 0.04 76 1 -0.01 -0.15 0.06 0.01 0.05 -0.02 -0.03 -0.13 0.05 77 1 0.06 -0.02 0.03 -0.01 0.00 -0.01 0.04 -0.01 0.00 78 1 0.04 -0.00 0.04 -0.02 -0.00 -0.00 0.05 0.01 -0.03 79 1 0.15 0.03 -0.20 -0.04 -0.01 0.06 0.10 0.02 -0.14 91 92 93 A A A Frequencies -- 788.4105 790.3443 793.4101 Red. masses -- 1.4105 1.5383 1.5214 Frc consts -- 0.5166 0.5662 0.5643 IR Inten -- 10.7785 17.9929 46.2362 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 2 13 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 0.01 0.04 -0.01 -0.01 -0.06 -0.01 -0.02 -0.01 4 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 5 1 0.00 -0.04 -0.16 0.02 0.05 0.27 -0.01 0.05 0.18 6 6 0.01 0.00 0.04 -0.01 -0.01 -0.05 -0.01 -0.00 -0.04 7 1 -0.02 -0.05 -0.16 0.03 0.07 0.27 0.02 0.06 0.25 8 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 0.00 -0.03 9 1 -0.01 -0.03 -0.15 0.03 0.03 0.24 0.02 0.05 0.23 10 6 -0.00 -0.00 0.02 0.01 0.00 -0.02 0.01 0.01 -0.00 11 6 0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.03 0.00 12 1 -0.03 -0.04 -0.09 0.03 0.05 0.12 0.02 0.03 -0.04 13 6 0.02 0.01 0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 14 1 -0.00 -0.00 -0.12 0.00 0.01 0.18 -0.00 -0.02 0.02 15 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 16 1 -0.03 -0.04 -0.14 0.04 0.05 0.23 0.04 0.04 0.10 17 6 -0.01 0.02 0.04 0.00 -0.02 -0.07 0.01 -0.03 -0.05 18 6 -0.02 -0.01 -0.08 0.03 0.03 0.11 0.01 0.00 0.05 19 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 21 6 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 22 1 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.01 0.02 23 1 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 25 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 26 1 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 27 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 28 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 31 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 33 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.02 34 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 35 6 -0.02 -0.00 -0.02 0.01 0.02 0.03 0.02 -0.05 -0.04 36 1 0.00 0.05 0.10 -0.04 -0.15 -0.23 0.10 0.27 0.35 37 6 0.02 0.01 -0.03 0.00 0.02 0.04 -0.06 -0.09 -0.02 38 1 0.04 0.10 0.10 -0.07 -0.20 -0.29 0.06 0.26 0.51 39 6 0.01 -0.02 -0.01 0.00 0.03 0.03 -0.04 -0.01 -0.05 40 1 0.01 0.04 0.10 -0.05 -0.13 -0.22 0.10 0.26 0.32 41 6 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.03 0.01 42 6 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.03 -0.01 43 1 -0.00 -0.00 -0.01 0.02 -0.02 0.04 -0.05 0.06 -0.07 44 1 -0.00 -0.01 -0.01 0.02 0.01 0.03 -0.02 -0.01 -0.04 45 1 0.02 -0.04 0.01 -0.03 0.07 -0.02 0.00 -0.04 0.00 46 6 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.00 47 1 0.01 -0.01 -0.01 -0.05 0.02 0.02 0.07 -0.02 -0.02 48 1 -0.01 -0.00 -0.01 -0.00 0.02 0.03 0.05 -0.03 -0.03 49 1 -0.04 0.00 -0.00 0.07 -0.00 0.01 -0.04 -0.01 -0.01 50 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.01 0.00 51 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 53 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 55 7 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.02 0.01 56 7 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 57 7 -0.01 0.01 -0.01 0.01 0.01 0.02 0.02 -0.01 0.03 58 7 0.00 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.02 59 6 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 60 1 -0.00 0.01 -0.00 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 61 1 0.00 0.01 0.01 -0.02 -0.02 -0.05 -0.02 -0.02 -0.04 62 1 -0.02 0.01 -0.02 0.03 -0.03 0.05 0.02 -0.02 0.04 63 6 -0.00 -0.00 -0.01 0.04 -0.01 0.01 0.03 0.00 0.01 64 6 0.03 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 65 6 0.02 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 66 6 -0.06 0.00 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 67 1 0.38 -0.04 0.20 0.26 -0.05 0.12 0.08 -0.01 0.04 68 6 -0.06 0.02 -0.02 -0.05 0.04 -0.00 -0.01 -0.00 -0.01 69 1 0.51 -0.05 0.30 0.32 -0.00 0.20 0.09 -0.01 0.04 70 6 -0.06 0.01 -0.04 -0.02 0.02 -0.03 -0.01 0.00 0.00 71 1 0.38 -0.07 0.22 0.26 -0.05 0.14 0.07 -0.01 0.05 72 6 0.04 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 73 6 0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 74 1 -0.07 -0.10 0.02 -0.03 -0.05 0.01 0.00 0.00 -0.00 75 1 -0.01 0.06 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.00 76 1 -0.03 0.04 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 77 1 -0.03 0.02 -0.06 -0.01 0.01 -0.02 -0.00 0.00 0.01 78 1 0.00 0.01 -0.09 0.01 0.01 -0.05 -0.00 -0.00 0.00 79 1 -0.07 -0.01 0.08 -0.02 0.00 0.01 0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 803.6028 815.7485 833.8146 Red. masses -- 5.4456 2.9696 3.0451 Frc consts -- 2.0719 1.1643 1.2474 IR Inten -- 2.3419 15.8339 7.9160 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 2 13 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 3 6 -0.13 0.03 0.00 0.03 0.04 -0.13 -0.02 0.01 0.08 4 6 -0.22 -0.12 0.06 0.04 0.01 -0.02 -0.01 -0.06 -0.05 5 1 -0.35 0.07 -0.09 0.10 -0.01 0.22 -0.02 0.06 0.28 6 6 0.27 -0.13 0.01 -0.01 -0.01 0.02 0.09 -0.07 -0.03 7 1 0.36 0.02 -0.16 -0.01 -0.02 -0.11 0.09 -0.06 0.47 8 6 0.12 0.07 -0.01 0.02 -0.06 0.04 -0.02 0.09 -0.10 9 1 -0.09 0.05 -0.11 0.01 -0.13 -0.29 -0.08 0.16 0.22 10 6 -0.01 0.10 -0.03 0.01 -0.02 0.05 -0.04 0.03 0.15 11 6 -0.12 0.05 0.00 -0.02 -0.05 -0.07 -0.01 -0.10 -0.04 12 1 0.06 0.05 -0.02 0.02 0.05 0.48 -0.05 -0.07 0.15 13 6 -0.25 -0.12 0.06 -0.02 -0.03 -0.04 0.07 0.06 -0.04 14 1 -0.37 0.05 -0.01 0.03 0.08 0.48 0.07 0.21 0.35 15 6 0.23 -0.10 -0.00 -0.03 -0.01 -0.03 -0.01 0.03 -0.07 16 1 0.33 0.08 -0.12 -0.04 -0.02 0.15 0.01 0.07 0.32 17 6 0.12 0.05 0.00 -0.03 0.07 0.09 -0.01 0.00 0.04 18 6 -0.01 0.11 -0.04 0.02 0.04 -0.01 -0.07 -0.02 -0.07 19 6 0.02 -0.01 -0.01 0.06 -0.10 0.02 0.04 0.04 -0.04 20 6 0.00 -0.00 -0.01 -0.00 -0.03 -0.02 0.00 -0.02 -0.04 21 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.04 0.03 22 1 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.02 -0.04 0.08 23 1 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.04 0.08 24 1 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.04 -0.02 25 6 -0.01 0.01 -0.00 -0.04 0.02 0.00 -0.04 0.02 -0.01 26 1 0.01 0.00 -0.00 0.04 -0.02 0.01 0.04 -0.01 -0.00 27 1 -0.02 0.01 0.01 -0.07 0.05 0.05 -0.06 0.04 0.04 28 1 -0.01 0.01 0.01 -0.06 0.06 0.05 -0.07 0.05 0.04 29 6 0.01 0.00 0.00 0.04 0.03 0.00 0.02 0.01 -0.01 30 1 0.01 0.00 0.00 0.04 0.04 0.03 0.03 0.03 0.01 31 1 0.01 0.01 -0.00 0.07 0.06 0.02 0.04 0.03 0.01 32 1 0.00 0.00 0.00 0.01 -0.00 0.02 -0.02 -0.01 0.00 33 6 -0.00 0.00 0.02 0.02 0.07 0.11 -0.00 -0.01 0.00 34 6 -0.01 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 -0.01 0.01 35 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.05 0.02 0.00 36 1 -0.01 0.00 0.02 0.02 0.08 0.12 -0.06 -0.04 0.02 37 6 0.01 0.01 -0.02 -0.01 -0.02 -0.03 0.04 0.05 -0.04 38 1 0.01 0.03 0.00 0.02 0.10 0.14 0.04 0.04 -0.05 39 6 0.01 -0.01 0.00 0.00 -0.00 0.01 0.03 -0.04 0.02 40 1 -0.00 -0.01 0.02 0.02 0.06 0.12 -0.03 -0.06 0.04 41 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.03 -0.00 -0.03 0.01 42 6 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 43 1 0.01 -0.01 0.01 0.02 -0.02 0.04 0.04 -0.04 0.02 44 1 0.00 0.00 0.00 0.01 -0.00 0.03 -0.01 0.02 -0.02 45 1 0.00 0.00 0.00 -0.03 0.07 -0.02 0.03 -0.02 0.01 46 6 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 47 1 -0.01 0.00 0.00 -0.04 0.02 0.02 0.01 0.00 -0.00 48 1 -0.01 0.00 0.00 0.00 0.01 0.02 -0.06 0.02 0.00 49 1 0.00 0.00 0.00 0.07 -0.00 0.01 -0.01 0.01 -0.00 50 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.05 -0.01 51 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 53 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 7 -0.00 0.04 0.01 -0.02 0.10 0.11 -0.01 0.07 -0.00 56 7 -0.00 0.00 -0.01 -0.05 -0.05 -0.11 0.02 0.03 -0.02 57 7 -0.01 0.02 -0.03 -0.04 0.06 -0.08 0.04 -0.06 0.09 58 7 0.01 -0.00 0.01 0.03 -0.00 0.06 0.01 -0.04 -0.02 59 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.06 60 1 0.00 0.01 0.01 0.02 0.02 0.06 -0.02 0.02 -0.04 61 1 0.01 0.01 0.01 0.02 0.03 0.05 -0.01 0.01 -0.02 62 1 -0.00 0.01 -0.01 -0.04 0.04 -0.06 -0.06 0.03 -0.11 63 6 -0.01 -0.01 -0.01 -0.04 -0.01 -0.03 -0.01 0.01 0.00 64 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 65 6 0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 0.01 0.02 66 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.02 0.05 -0.02 67 1 -0.01 -0.02 -0.01 -0.04 -0.03 -0.03 -0.01 0.07 0.03 68 6 -0.00 0.02 0.02 -0.00 0.04 0.04 0.02 -0.06 -0.04 69 1 -0.02 0.02 0.01 -0.07 0.04 0.02 0.01 -0.06 -0.04 70 6 0.01 0.01 -0.01 0.02 0.01 -0.04 -0.03 -0.02 0.04 71 1 0.00 -0.01 -0.02 -0.01 -0.03 -0.06 -0.04 0.05 0.04 72 6 0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.03 73 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 74 1 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.01 0.01 -0.01 75 1 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 -0.00 76 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.03 0.05 -0.03 77 1 0.00 0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.03 78 1 0.01 0.01 -0.02 0.02 0.01 -0.06 -0.03 -0.02 0.05 79 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.03 97 98 99 A A A Frequencies -- 858.1385 863.6181 872.0346 Red. masses -- 4.9771 2.7208 4.2639 Frc consts -- 2.1595 1.1956 1.9104 IR Inten -- 9.7759 1.6737 56.8768 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.01 -0.01 -0.00 0.01 0.03 0.00 0.01 0.00 2 13 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.03 -0.00 0.05 3 6 0.02 0.01 0.14 0.00 0.02 0.03 0.02 0.02 0.12 4 6 -0.01 0.03 -0.04 -0.01 -0.01 0.01 -0.01 0.01 -0.04 5 1 0.01 0.02 0.02 -0.02 -0.02 -0.07 0.00 0.02 0.06 6 6 -0.07 0.06 -0.03 0.01 -0.01 -0.01 -0.04 0.03 -0.02 7 1 0.01 0.21 0.31 0.02 0.01 0.09 0.03 0.15 0.28 8 6 0.00 -0.09 -0.07 -0.00 0.00 -0.03 0.00 -0.06 -0.06 9 1 0.12 -0.02 0.29 0.01 0.03 0.12 0.08 -0.01 0.19 10 6 0.05 0.03 0.12 -0.00 0.00 0.02 0.04 0.02 0.13 11 6 -0.00 0.07 -0.07 -0.00 -0.02 0.00 -0.02 0.02 -0.10 12 1 0.08 0.10 0.05 -0.02 -0.03 -0.03 0.06 0.11 0.34 13 6 -0.07 -0.06 0.01 0.01 0.01 -0.00 -0.04 -0.03 -0.02 14 1 -0.00 -0.06 0.28 0.00 0.03 0.02 0.00 0.04 0.36 15 6 0.02 -0.05 -0.05 -0.00 0.00 -0.01 0.03 -0.02 -0.01 16 1 0.06 0.03 0.17 -0.00 0.01 0.07 0.03 -0.02 -0.08 17 6 0.02 0.03 0.07 -0.00 0.00 0.00 0.02 0.04 0.13 18 6 0.02 -0.02 -0.12 -0.01 0.00 -0.02 0.00 -0.01 -0.13 19 6 -0.07 0.03 -0.01 0.01 -0.02 -0.04 -0.04 0.01 -0.02 20 6 -0.00 0.01 -0.02 0.00 0.08 0.20 -0.00 0.03 0.03 21 6 0.01 -0.03 0.02 -0.02 0.13 -0.06 -0.00 0.01 0.01 22 1 0.01 -0.03 0.05 -0.07 0.14 -0.29 -0.01 0.01 -0.03 23 1 0.00 -0.02 0.05 -0.04 0.12 -0.28 -0.00 0.01 -0.03 24 1 -0.00 0.02 0.00 0.02 -0.20 0.11 0.00 -0.04 0.03 25 6 0.01 -0.00 -0.00 0.13 -0.05 0.03 0.03 -0.01 0.00 26 1 -0.01 0.00 -0.00 -0.23 0.11 -0.01 -0.07 0.03 -0.00 27 1 0.02 -0.02 -0.01 0.21 -0.16 -0.16 0.06 -0.05 -0.05 28 1 -0.01 -0.01 -0.01 0.22 -0.20 -0.17 0.04 -0.05 -0.04 29 6 -0.00 0.00 -0.01 -0.10 -0.06 0.04 -0.03 -0.01 0.01 30 1 0.02 0.02 0.01 -0.15 -0.17 -0.13 -0.02 -0.03 -0.02 31 1 0.00 -0.00 0.02 -0.25 -0.22 -0.12 -0.06 -0.05 -0.02 32 1 -0.03 -0.02 0.00 0.20 0.13 -0.05 0.03 0.02 -0.01 33 6 -0.02 -0.05 -0.06 0.01 0.05 0.07 -0.01 -0.02 -0.02 34 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 35 6 0.05 -0.01 -0.01 -0.02 0.01 0.00 0.03 -0.01 -0.00 36 1 0.05 0.01 -0.06 -0.01 0.01 0.04 0.03 0.02 -0.02 37 6 -0.03 -0.02 0.04 0.01 0.00 -0.03 -0.01 -0.02 0.02 38 1 -0.04 -0.08 -0.03 0.02 0.07 0.06 -0.02 -0.04 -0.01 39 6 -0.03 0.04 -0.03 0.01 -0.02 0.01 -0.01 0.03 -0.02 40 1 0.02 0.04 -0.07 -0.00 -0.01 0.05 0.01 0.03 -0.03 41 6 0.00 0.03 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.00 42 6 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 43 1 -0.05 0.05 -0.05 0.03 -0.03 0.04 -0.03 0.03 -0.02 44 1 0.00 -0.03 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 45 1 -0.01 -0.03 0.01 -0.01 0.04 -0.01 -0.01 -0.01 0.00 46 6 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 47 1 0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.00 -0.01 -0.00 48 1 0.05 -0.03 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 49 1 -0.05 -0.01 0.00 0.05 0.00 0.00 -0.02 -0.00 0.00 50 6 0.00 0.02 0.06 0.01 -0.01 0.01 -0.02 0.02 -0.08 51 53 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 52 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 7 0.02 -0.11 -0.08 0.01 -0.00 -0.06 0.01 -0.07 -0.07 56 7 0.01 0.01 0.12 -0.02 -0.05 -0.13 -0.00 -0.01 0.05 57 7 -0.01 0.07 0.00 0.01 -0.00 0.03 -0.07 0.02 -0.18 58 7 0.11 -0.00 0.25 0.02 -0.01 0.03 -0.10 0.04 -0.17 59 6 -0.06 0.04 -0.15 -0.02 0.01 -0.04 0.08 -0.06 0.21 60 1 -0.08 0.05 -0.16 -0.02 0.01 -0.04 0.13 -0.03 0.31 61 1 -0.07 0.03 -0.14 -0.02 0.00 -0.03 0.12 0.01 0.25 62 1 -0.09 0.05 -0.17 -0.03 0.01 -0.05 0.08 -0.02 0.15 63 6 -0.14 -0.01 -0.03 -0.02 -0.00 -0.01 0.09 0.01 0.02 64 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 65 6 0.03 -0.01 -0.04 0.00 0.00 -0.00 -0.02 -0.00 0.02 66 6 -0.03 -0.04 0.04 -0.00 0.01 0.00 0.01 -0.01 -0.01 67 1 -0.05 -0.07 -0.06 -0.01 0.01 -0.00 0.03 -0.01 0.01 68 6 -0.00 0.07 0.08 0.00 -0.00 0.00 -0.01 -0.01 -0.03 69 1 -0.19 0.03 0.06 -0.02 -0.01 0.00 0.12 0.02 -0.02 70 6 0.06 0.00 -0.12 0.00 -0.00 -0.01 -0.02 0.01 0.05 71 1 0.03 -0.11 -0.15 -0.00 -0.00 -0.01 -0.01 0.04 0.06 72 6 0.04 -0.03 -0.03 0.00 -0.00 0.00 -0.02 0.02 0.00 73 6 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.02 0.00 74 1 -0.05 -0.04 0.02 -0.00 -0.01 0.00 0.03 0.02 -0.00 75 1 0.02 0.11 -0.04 0.00 0.01 -0.01 -0.01 -0.05 0.03 76 1 -0.04 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.04 0.02 77 1 -0.03 0.02 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.04 78 1 0.06 0.05 -0.17 0.00 0.00 -0.01 -0.02 -0.02 0.08 79 1 -0.03 0.03 0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.02 100 101 102 A A A Frequencies -- 906.7173 908.9006 923.5316 Red. masses -- 1.3017 1.3028 1.4160 Frc consts -- 0.6305 0.6341 0.7116 IR Inten -- 0.4368 0.3511 1.0231 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 13 -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 0.06 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.10 5 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.12 0.60 6 6 -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 0.00 0.01 0.11 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.06 9 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.06 -0.41 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 12 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.08 0.34 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.12 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.08 16 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.08 -0.48 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.04 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 23 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.04 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.01 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.04 -0.01 28 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 31 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.04 -0.01 32 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 33 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.02 -0.06 -0.09 -0.00 0.00 -0.00 36 1 0.00 0.01 0.01 0.11 0.38 0.56 -0.00 -0.00 0.01 37 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 -0.00 0.00 -0.00 39 6 0.00 0.00 0.00 0.02 0.06 0.09 0.00 -0.01 0.00 40 1 -0.00 -0.01 -0.01 -0.12 -0.36 -0.55 -0.00 -0.01 0.00 41 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 42 6 0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 -0.03 0.03 -0.08 0.01 -0.01 0.00 44 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.06 -0.00 0.01 -0.00 45 1 0.00 -0.00 0.00 0.05 -0.12 0.04 0.01 -0.00 0.00 46 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.07 0.04 0.04 0.01 -0.00 -0.00 48 1 0.01 -0.00 0.00 -0.00 0.02 0.05 -0.00 0.00 -0.00 49 1 0.00 -0.00 0.00 0.12 -0.01 0.01 0.00 0.00 -0.00 50 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 51 53 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 53 53 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 55 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 56 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 57 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 58 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 59 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 60 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.05 61 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.04 62 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.04 63 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 64 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 65 6 0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 6 -0.10 0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 67 1 0.60 -0.06 0.32 -0.01 0.00 -0.00 0.00 -0.00 -0.00 68 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 70 6 0.10 -0.02 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.01 71 1 -0.57 0.08 -0.34 0.01 -0.00 0.00 0.01 -0.01 -0.01 72 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 73 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 74 1 0.06 0.09 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 75 1 0.00 -0.06 0.05 -0.00 0.00 -0.00 0.00 0.01 -0.00 76 1 0.02 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 1 -0.04 0.02 -0.05 0.00 -0.00 -0.00 -0.01 0.00 0.01 78 1 -0.00 0.01 -0.10 -0.00 -0.00 0.00 0.01 0.01 -0.02 79 1 -0.09 -0.01 0.10 0.00 -0.00 -0.00 0.00 0.01 -0.00 103 104 105 A A A Frequencies -- 936.9700 940.8104 944.5165 Red. masses -- 2.2071 2.0986 2.7309 Frc consts -- 1.1416 1.0944 1.4354 IR Inten -- 0.9715 3.9161 7.2070 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 2 13 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.03 0.07 0.02 -0.01 -0.02 0.03 0.02 0.04 -0.02 4 6 -0.00 -0.01 -0.08 -0.00 -0.01 -0.05 0.01 0.01 0.03 5 1 0.07 0.05 0.46 0.01 0.07 0.26 0.01 -0.05 -0.16 6 6 0.01 -0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 7 1 0.05 0.06 -0.05 -0.02 -0.02 -0.05 0.04 0.05 0.02 8 6 0.03 -0.05 0.07 -0.00 0.02 0.04 0.01 -0.04 -0.02 9 1 -0.00 -0.13 -0.33 -0.03 -0.02 -0.19 0.04 -0.02 0.12 10 6 -0.00 -0.01 -0.04 -0.00 -0.01 -0.03 0.00 0.01 0.02 11 6 -0.01 -0.04 0.08 0.01 0.04 0.05 -0.02 -0.05 -0.03 12 1 -0.06 -0.13 -0.34 -0.02 -0.04 -0.34 0.01 0.00 0.23 13 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 14 1 -0.06 0.05 -0.05 0.02 -0.02 0.03 -0.04 0.03 -0.03 15 6 -0.01 -0.01 -0.08 0.00 -0.02 -0.07 -0.00 0.01 0.05 16 1 0.02 0.05 0.46 0.06 0.09 0.42 -0.05 -0.08 -0.26 17 6 -0.03 0.07 0.02 0.01 -0.01 0.04 -0.02 0.04 -0.04 18 6 -0.00 0.09 -0.01 -0.00 -0.03 0.01 -0.00 0.06 -0.01 19 6 -0.03 -0.03 -0.02 0.01 0.01 -0.00 -0.02 -0.02 0.01 20 6 -0.00 0.02 0.01 -0.03 0.05 -0.02 -0.01 -0.01 0.00 21 6 -0.00 0.00 0.02 -0.00 -0.03 0.05 -0.01 0.01 -0.01 22 1 -0.01 0.01 -0.04 -0.00 0.01 -0.06 -0.00 0.02 -0.02 23 1 0.01 -0.02 -0.02 0.03 -0.08 0.01 0.01 -0.01 0.01 24 1 0.02 -0.07 0.05 0.04 -0.11 0.09 0.01 0.01 -0.01 25 6 0.02 0.00 -0.01 0.04 -0.01 -0.04 -0.00 -0.01 0.00 26 1 -0.02 0.00 -0.00 0.11 -0.09 -0.01 0.00 -0.00 -0.00 27 1 0.06 -0.05 -0.02 0.08 -0.06 0.03 -0.03 0.02 0.00 28 1 -0.03 -0.00 0.01 -0.08 0.04 0.06 0.03 -0.01 -0.01 29 6 -0.01 -0.00 0.00 -0.03 0.02 -0.01 0.01 0.01 0.00 30 1 0.02 0.01 0.00 0.14 0.06 0.02 -0.00 0.00 -0.00 31 1 -0.02 -0.03 0.00 -0.08 -0.12 0.01 0.01 0.01 -0.00 32 1 -0.00 -0.01 0.00 -0.00 -0.07 0.01 0.02 0.02 0.00 33 6 0.00 -0.06 0.02 -0.07 0.07 -0.03 -0.11 0.04 -0.02 34 6 0.04 -0.01 0.00 -0.06 0.03 -0.02 -0.05 0.04 -0.03 35 6 0.02 -0.02 0.00 0.06 0.03 -0.03 0.12 0.03 -0.04 36 1 0.03 0.03 -0.00 0.06 0.00 -0.05 0.12 0.03 -0.08 37 6 -0.01 -0.02 0.03 -0.01 0.01 -0.01 -0.03 -0.00 0.01 38 1 0.06 -0.10 0.00 -0.20 0.16 -0.04 -0.26 0.14 -0.06 39 6 -0.02 0.07 -0.05 -0.00 -0.09 0.05 -0.02 -0.05 0.03 40 1 0.02 0.09 -0.05 -0.00 -0.08 0.07 0.02 -0.02 0.06 41 6 0.03 0.00 -0.00 -0.05 0.03 -0.00 -0.06 0.06 -0.01 42 6 0.01 0.04 -0.03 0.00 -0.07 0.06 0.01 -0.08 0.06 43 1 -0.12 0.11 -0.05 0.20 -0.19 0.09 0.18 -0.17 0.08 44 1 0.02 -0.09 0.06 -0.02 0.11 -0.08 -0.01 0.08 -0.06 45 1 -0.09 0.03 -0.02 0.15 -0.08 0.05 0.15 -0.09 0.05 46 6 -0.03 0.01 0.01 0.09 0.00 -0.03 0.11 0.01 -0.04 47 1 -0.02 0.01 -0.00 -0.02 -0.04 0.02 -0.06 -0.05 0.03 48 1 -0.05 0.02 -0.00 0.25 -0.09 0.00 0.34 -0.12 0.01 49 1 -0.04 0.01 -0.00 0.04 -0.05 0.04 0.02 -0.08 0.06 50 6 0.01 -0.03 0.01 -0.01 0.01 -0.02 0.01 -0.03 0.03 51 53 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 53 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 55 7 0.03 -0.01 -0.03 -0.02 -0.01 -0.00 0.01 0.00 -0.01 56 7 -0.04 -0.03 0.07 0.03 0.01 -0.02 -0.01 -0.03 0.05 57 7 0.01 0.02 0.03 -0.01 -0.00 -0.04 0.01 0.02 0.05 58 7 0.01 -0.05 -0.03 -0.01 0.03 -0.01 0.01 -0.05 0.01 59 6 -0.00 -0.02 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.05 60 1 -0.01 0.03 0.02 0.03 -0.00 0.07 -0.05 0.02 -0.07 61 1 0.02 0.02 0.04 0.02 0.01 0.03 -0.01 -0.01 -0.01 62 1 -0.07 0.05 -0.12 0.02 0.00 0.02 -0.06 0.02 -0.08 63 6 0.03 -0.00 -0.05 -0.02 -0.01 0.04 0.04 0.03 -0.08 64 6 0.01 0.03 -0.02 -0.01 -0.02 0.02 0.02 0.05 -0.05 65 6 -0.02 0.02 0.04 0.01 -0.02 -0.03 -0.03 0.03 0.08 66 6 0.01 0.00 -0.01 -0.00 0.02 0.01 0.01 -0.05 -0.02 67 1 -0.01 0.01 0.01 0.00 0.02 -0.00 -0.02 -0.04 -0.01 68 6 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.02 -0.00 -0.02 69 1 0.06 0.04 -0.08 -0.04 -0.06 0.08 0.09 0.13 -0.19 70 6 -0.03 0.01 0.06 0.02 -0.01 -0.04 -0.05 0.03 0.08 71 1 -0.04 0.04 0.06 0.02 -0.02 -0.04 -0.03 0.05 0.10 72 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.03 0.04 -0.03 73 6 -0.01 -0.03 0.01 0.01 0.03 -0.00 -0.01 -0.08 0.00 74 1 -0.02 -0.03 0.02 0.03 0.02 -0.03 -0.07 -0.05 0.07 75 1 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 0.01 0.06 0.02 76 1 -0.03 -0.04 0.02 0.05 0.07 -0.04 -0.12 -0.17 0.09 77 1 0.04 -0.02 -0.07 -0.03 0.02 0.06 0.05 -0.03 -0.12 78 1 -0.07 -0.06 0.12 0.06 0.05 -0.10 -0.13 -0.11 0.20 79 1 -0.02 -0.06 0.05 0.03 0.05 -0.05 -0.07 -0.11 0.12 106 107 108 A A A Frequencies -- 946.7449 948.6445 954.8878 Red. masses -- 2.4754 2.1162 1.6979 Frc consts -- 1.3072 1.1221 0.9122 IR Inten -- 2.1286 2.7241 1.6582 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 2 13 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.02 0.05 -0.00 0.02 0.05 -0.04 0.00 0.00 -0.01 4 6 -0.00 -0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.01 5 1 0.02 -0.02 0.07 0.00 -0.08 -0.24 -0.00 -0.02 -0.06 6 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 7 1 0.04 0.04 0.04 0.04 0.03 -0.02 0.00 -0.00 -0.02 8 6 0.01 -0.03 0.01 0.01 -0.04 -0.03 0.00 -0.00 -0.01 9 1 0.00 -0.04 -0.06 0.03 0.01 0.19 0.01 0.01 0.05 10 6 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.02 -0.06 -0.02 -0.00 -0.01 -0.00 12 1 -0.02 -0.04 0.07 -0.01 -0.02 0.20 -0.00 -0.00 0.02 13 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.04 0.04 -0.05 -0.03 0.05 -0.02 -0.00 0.01 0.00 15 6 -0.01 0.01 0.01 -0.01 0.02 0.04 -0.00 0.00 0.01 16 1 -0.03 -0.03 -0.05 -0.06 -0.07 -0.23 -0.01 -0.01 -0.03 17 6 -0.02 0.03 -0.01 -0.02 0.03 -0.03 -0.00 0.00 -0.00 18 6 -0.00 0.06 -0.01 0.00 0.06 -0.01 0.00 0.01 -0.00 19 6 -0.04 -0.02 -0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 20 6 0.06 -0.09 0.04 -0.07 0.09 -0.03 0.12 0.07 -0.04 21 6 0.01 0.05 -0.09 -0.02 -0.04 0.09 0.07 -0.02 0.05 22 1 0.00 -0.03 0.12 -0.01 0.06 -0.18 -0.05 -0.22 0.14 23 1 -0.05 0.14 -0.01 0.06 -0.16 0.01 -0.10 0.17 -0.24 24 1 -0.07 0.21 -0.16 0.09 -0.26 0.19 -0.07 -0.19 0.16 25 6 -0.07 0.02 0.06 0.08 -0.03 -0.06 -0.02 0.11 0.02 26 1 -0.25 0.18 0.01 0.27 -0.19 -0.01 -0.33 0.03 0.09 27 1 -0.13 0.09 -0.07 0.12 -0.08 0.07 0.28 -0.27 -0.12 28 1 0.13 -0.08 -0.11 -0.11 0.07 0.11 -0.34 0.03 0.02 29 6 0.05 -0.04 0.02 -0.04 0.06 -0.02 -0.08 -0.10 -0.06 30 1 -0.27 -0.14 -0.04 0.31 0.15 0.04 -0.11 0.01 0.15 31 1 0.15 0.22 -0.03 -0.16 -0.23 0.02 0.09 0.10 0.11 32 1 0.01 0.14 -0.01 0.02 -0.12 0.02 -0.39 -0.28 0.03 33 6 -0.06 -0.02 0.00 -0.01 -0.03 0.02 -0.00 0.00 0.01 34 6 -0.01 0.02 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 35 6 0.07 0.01 -0.02 0.03 -0.01 -0.00 0.01 0.00 -0.00 36 1 0.07 0.03 -0.04 0.03 0.02 -0.01 0.01 0.00 -0.01 37 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 38 1 -0.10 0.02 -0.04 0.01 -0.04 -0.00 -0.01 0.01 0.01 39 6 -0.02 0.00 -0.01 -0.01 0.03 -0.02 -0.00 0.00 0.00 40 1 0.02 0.03 0.01 0.01 0.05 -0.02 -0.00 -0.00 -0.01 41 6 -0.02 0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 42 6 0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 43 1 0.02 -0.03 0.01 -0.05 0.04 -0.02 0.01 -0.01 0.01 44 1 0.01 -0.01 0.00 0.01 -0.05 0.04 0.00 0.00 0.01 45 1 0.03 -0.03 0.02 -0.04 0.01 -0.01 0.00 0.00 -0.00 46 6 0.04 0.01 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 47 1 -0.06 -0.03 0.02 -0.02 -0.00 0.00 -0.01 -0.00 0.00 48 1 0.17 -0.06 0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 49 1 -0.02 -0.04 0.04 -0.02 -0.00 0.01 0.00 -0.01 0.01 50 6 0.01 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 51 53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 55 7 0.03 0.01 -0.02 0.01 0.02 0.01 -0.00 0.01 0.02 56 7 -0.02 -0.03 0.06 -0.04 -0.03 0.04 -0.01 -0.01 -0.01 57 7 0.01 -0.00 0.03 0.01 0.00 0.04 0.00 0.00 0.00 58 7 0.00 -0.02 -0.06 0.01 -0.03 -0.04 0.00 -0.00 -0.00 59 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 60 1 0.01 -0.01 0.01 -0.00 -0.01 -0.03 -0.00 -0.00 -0.01 61 1 -0.00 0.00 -0.02 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 62 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 63 6 -0.02 -0.08 0.06 -0.01 -0.06 0.03 0.00 -0.00 -0.00 64 6 -0.03 -0.03 0.05 -0.01 -0.02 0.03 -0.00 0.00 0.00 65 6 0.03 -0.02 -0.08 0.02 -0.01 -0.05 0.00 0.00 -0.00 66 6 0.01 0.11 0.01 0.01 0.08 0.00 0.00 0.00 -0.00 67 1 -0.02 0.13 0.01 -0.02 0.09 0.01 -0.00 0.01 0.00 68 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 69 1 -0.06 -0.17 0.20 -0.02 -0.11 0.12 0.00 -0.00 0.00 70 6 0.02 -0.04 -0.04 0.01 -0.02 -0.01 -0.00 -0.00 0.00 71 1 -0.00 -0.00 -0.05 -0.01 0.01 -0.02 -0.00 0.00 0.00 72 6 -0.04 -0.04 0.05 -0.03 -0.02 0.03 -0.00 0.00 0.00 73 6 0.01 0.10 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 74 1 0.08 0.04 -0.09 0.05 0.02 -0.06 0.00 -0.00 -0.00 75 1 -0.03 -0.13 -0.02 -0.02 -0.09 -0.01 -0.00 -0.00 -0.00 76 1 0.17 0.23 -0.13 0.11 0.15 -0.08 0.00 0.00 -0.00 77 1 -0.04 0.03 0.08 -0.01 0.01 0.03 0.00 -0.00 -0.00 78 1 0.12 0.09 -0.18 0.06 0.05 -0.09 0.00 0.00 -0.00 79 1 0.07 0.09 -0.12 0.04 0.05 -0.07 0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 976.8117 978.6656 979.5917 Red. masses -- 1.3177 1.2273 1.3170 Frc consts -- 0.7408 0.6926 0.7446 IR Inten -- 0.3636 0.2020 0.1269 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 13 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 4 6 0.01 0.01 -0.00 0.00 0.01 0.02 0.01 0.01 -0.00 5 1 0.00 0.01 -0.00 -0.01 -0.03 -0.16 0.01 0.00 0.00 6 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.01 0.01 -0.00 7 1 -0.00 0.01 0.00 0.03 0.07 0.32 0.00 0.02 -0.01 8 6 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.02 0.00 9 1 0.02 -0.01 -0.00 -0.02 -0.05 -0.23 0.02 -0.02 0.01 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 12 1 0.02 0.02 0.01 0.01 0.02 0.10 0.01 0.01 0.02 13 6 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 0.01 14 1 -0.01 -0.02 -0.01 -0.02 -0.04 -0.19 -0.01 -0.01 -0.02 15 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 16 1 0.01 -0.01 0.01 0.01 0.02 0.12 0.00 -0.01 0.01 17 6 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 18 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 19 6 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 20 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.07 -0.00 -0.01 -0.01 -0.00 -0.00 22 1 0.00 -0.01 0.01 -0.06 -0.26 0.23 0.01 0.05 -0.03 23 1 -0.00 0.00 0.00 -0.14 0.25 -0.21 0.03 -0.05 0.05 24 1 -0.00 0.01 -0.01 -0.14 -0.02 0.04 0.03 0.02 -0.02 25 6 -0.00 -0.00 -0.00 -0.03 -0.04 0.03 0.00 0.01 -0.01 26 1 0.01 -0.00 -0.00 0.03 0.11 -0.05 0.01 -0.02 0.01 27 1 -0.01 0.01 0.00 -0.22 0.20 0.00 0.03 -0.03 0.00 28 1 0.01 0.00 -0.00 0.28 -0.06 -0.09 -0.05 0.01 0.02 29 6 -0.00 0.00 -0.00 -0.05 0.04 -0.02 0.01 -0.01 0.00 30 1 0.00 0.00 0.00 0.31 0.14 0.04 -0.06 -0.02 -0.01 31 1 -0.00 -0.00 0.00 -0.16 -0.25 0.04 0.03 0.05 -0.01 32 1 -0.00 -0.00 0.00 0.02 -0.16 0.02 -0.01 0.03 -0.00 33 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.02 34 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 35 6 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.04 0.05 36 1 -0.02 -0.03 -0.03 -0.01 -0.03 -0.04 -0.07 -0.23 -0.34 37 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.06 -0.10 38 1 0.02 0.05 0.06 0.01 0.04 0.06 0.13 0.39 0.59 39 6 0.01 -0.00 0.01 0.00 0.00 0.01 0.02 0.04 0.06 40 1 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 -0.09 -0.26 -0.39 41 6 -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 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 44 1 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 45 1 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 48 1 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 49 1 0.01 0.01 -0.01 0.01 -0.00 0.00 0.03 0.00 -0.00 50 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 51 53 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 52 53 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 55 7 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 56 7 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 57 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 58 7 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 59 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 60 1 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 61 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 62 1 -0.02 0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.02 63 6 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 64 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 66 6 0.06 -0.00 0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 67 1 -0.40 0.04 -0.21 0.01 0.00 0.01 0.06 0.01 0.03 68 6 -0.10 0.01 -0.06 0.00 -0.00 0.00 0.02 -0.01 0.00 69 1 0.64 -0.07 0.34 -0.02 0.00 -0.01 -0.09 -0.00 -0.04 70 6 0.05 -0.01 0.04 -0.00 0.00 -0.00 -0.01 -0.00 0.00 71 1 -0.40 0.06 -0.23 0.01 -0.00 0.01 0.05 -0.00 0.04 72 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 73 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 74 1 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 75 1 0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 76 1 0.00 -0.02 0.01 0.00 0.01 -0.00 0.02 0.02 -0.01 77 1 0.03 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 78 1 -0.01 -0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 1 0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 112 113 114 A A A Frequencies -- 981.2141 986.7053 991.4884 Red. masses -- 1.2675 3.5461 1.3873 Frc consts -- 0.7190 2.0341 0.8035 IR Inten -- 0.2432 8.0583 1.2289 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 2 13 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.00 -0.01 -0.11 0.03 0.00 -0.02 0.01 4 6 0.01 0.01 0.04 0.06 0.04 -0.04 0.01 0.01 0.03 5 1 -0.02 -0.06 -0.30 0.06 0.10 0.11 -0.01 -0.03 -0.20 6 6 -0.01 -0.01 -0.08 -0.06 0.07 0.03 -0.02 -0.00 -0.06 7 1 0.05 0.11 0.48 -0.05 0.07 -0.24 0.04 0.10 0.37 8 6 0.00 0.01 0.05 0.02 -0.12 -0.01 0.01 -0.01 0.06 9 1 -0.03 -0.06 -0.32 0.15 -0.08 0.19 -0.01 -0.08 -0.31 10 6 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.01 11 6 -0.00 -0.00 -0.03 -0.00 0.07 -0.05 0.01 0.03 0.07 12 1 0.02 0.05 0.22 0.14 0.13 0.17 -0.03 -0.07 -0.43 13 6 0.01 0.01 0.06 -0.06 -0.06 0.06 -0.02 -0.03 -0.09 14 1 -0.03 -0.08 -0.36 -0.08 -0.11 -0.22 0.05 0.10 0.58 15 6 -0.00 -0.01 -0.04 0.07 -0.04 -0.01 0.02 0.00 0.05 16 1 0.02 0.04 0.22 0.05 -0.07 0.09 -0.03 -0.08 -0.33 17 6 -0.00 0.00 0.01 -0.03 0.15 -0.02 -0.01 0.03 -0.01 18 6 0.00 -0.00 -0.00 -0.06 0.03 0.01 -0.01 0.00 -0.02 19 6 0.00 -0.00 0.01 0.01 0.04 0.04 0.00 0.01 0.01 20 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 21 6 -0.04 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 22 1 0.04 0.16 -0.15 0.01 -0.03 0.06 0.01 0.02 -0.01 23 1 0.09 -0.16 0.13 -0.01 0.02 0.02 0.01 -0.02 0.02 24 1 0.09 0.00 -0.02 -0.02 0.06 -0.04 0.01 0.01 -0.01 25 6 0.02 0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 26 1 -0.01 -0.09 0.04 0.03 -0.00 -0.01 0.01 -0.02 0.01 27 1 0.15 -0.13 -0.00 -0.03 0.02 0.01 0.02 -0.01 0.00 28 1 -0.18 0.04 0.05 0.02 0.01 0.00 -0.02 0.00 0.01 29 6 0.03 -0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 30 1 -0.18 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 31 1 0.11 0.15 -0.02 0.01 -0.00 0.01 0.02 0.02 0.00 32 1 -0.03 0.08 -0.01 -0.03 -0.02 0.00 -0.02 -0.00 -0.00 33 6 0.00 0.01 -0.00 0.07 0.08 -0.03 0.01 0.01 -0.01 34 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 35 6 -0.01 -0.00 -0.00 -0.08 -0.01 -0.01 -0.01 -0.00 0.00 36 1 0.00 0.02 0.04 -0.05 0.04 0.17 -0.01 0.00 0.02 37 6 0.00 0.01 0.01 0.03 0.05 0.01 0.00 0.01 -0.00 38 1 -0.01 -0.04 -0.06 -0.01 -0.11 -0.21 0.00 -0.01 -0.02 39 6 0.00 -0.01 -0.00 0.02 -0.07 0.01 0.00 -0.01 0.00 40 1 0.01 0.02 0.04 0.01 0.02 0.18 -0.00 -0.00 0.02 41 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.00 43 1 0.01 -0.00 0.00 0.09 -0.07 0.02 0.02 -0.01 0.00 44 1 -0.00 0.01 -0.00 -0.05 0.12 -0.09 -0.01 0.02 -0.02 45 1 0.00 -0.00 -0.00 0.07 -0.00 0.01 0.01 -0.00 0.00 46 6 -0.00 -0.00 0.00 -0.01 -0.03 0.02 -0.00 -0.01 0.00 47 1 0.01 0.00 -0.00 0.13 0.02 -0.03 0.03 0.01 -0.01 48 1 -0.01 0.00 -0.00 -0.18 0.06 -0.01 -0.04 0.01 -0.00 49 1 0.00 0.00 -0.01 0.06 0.04 -0.05 0.01 0.01 -0.01 50 6 0.00 -0.00 -0.00 0.03 -0.04 0.04 0.00 -0.01 0.01 51 53 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 53 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 7 -0.00 -0.00 0.01 -0.06 -0.08 0.02 -0.01 -0.02 0.00 56 7 0.00 0.00 -0.01 0.06 0.06 -0.09 0.01 0.01 -0.02 57 7 -0.00 0.00 -0.00 -0.01 0.09 0.05 -0.00 0.02 0.01 58 7 -0.00 0.00 -0.00 0.02 -0.10 -0.07 0.01 -0.02 -0.01 59 6 0.00 -0.00 0.00 -0.02 -0.01 -0.05 -0.00 0.00 -0.01 60 1 0.01 0.00 0.02 -0.02 0.02 -0.01 -0.01 -0.00 -0.03 61 1 0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.02 62 1 -0.01 0.01 -0.02 -0.08 0.05 -0.15 -0.01 0.00 -0.01 63 6 0.00 0.00 0.00 0.04 -0.10 -0.04 0.01 -0.02 -0.01 64 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 65 6 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 66 6 -0.00 -0.00 0.00 -0.00 0.09 -0.02 0.00 0.02 -0.00 67 1 0.00 -0.00 0.00 0.10 0.10 0.08 0.01 0.02 0.01 68 6 0.00 0.00 0.00 0.03 -0.04 -0.01 0.00 -0.01 -0.00 69 1 -0.00 0.00 -0.00 -0.16 -0.04 -0.07 -0.02 -0.01 -0.01 70 6 0.00 0.00 -0.00 -0.05 -0.00 0.04 -0.01 -0.00 0.01 71 1 0.00 -0.00 -0.00 0.07 0.03 0.12 0.01 0.01 0.02 72 6 -0.00 0.00 -0.00 -0.02 0.01 0.02 -0.00 0.00 0.00 73 6 -0.00 0.00 0.00 -0.01 0.03 0.03 -0.00 0.01 0.00 74 1 0.00 -0.00 -0.00 0.04 -0.04 -0.06 0.01 -0.00 -0.01 75 1 -0.00 -0.00 -0.00 -0.05 -0.17 -0.00 -0.01 -0.03 0.00 76 1 0.00 0.00 -0.00 0.11 0.15 -0.09 0.02 0.02 -0.01 77 1 0.00 -0.00 -0.00 0.06 -0.01 -0.12 0.01 -0.00 -0.02 78 1 -0.00 -0.00 0.00 -0.05 -0.04 0.08 -0.01 -0.01 0.02 79 1 0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 115 116 117 A A A Frequencies -- 1007.9592 1012.7120 1028.3062 Red. masses -- 1.6331 1.5645 1.7105 Frc consts -- 0.9776 0.9454 1.0657 IR Inten -- 4.9549 5.6023 10.0705 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 13 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 9 1 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 12 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 13 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 14 1 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 15 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 16 1 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.02 0.02 0.09 17 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 18 6 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 19 6 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.01 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 1 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 0.00 -0.00 33 6 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 34 6 0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 35 6 -0.11 0.02 0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 36 1 -0.12 0.06 -0.03 0.03 -0.02 0.01 0.01 -0.00 -0.00 37 6 -0.02 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 38 1 -0.03 -0.03 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 39 6 0.05 -0.10 0.05 -0.01 0.03 -0.01 -0.00 0.00 -0.00 40 1 0.06 -0.10 0.05 -0.02 0.02 -0.01 -0.00 0.01 -0.00 41 6 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.07 0.03 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.00 43 1 -0.25 0.21 -0.06 0.08 -0.07 0.02 -0.00 0.00 -0.00 44 1 0.10 -0.31 0.21 -0.04 0.11 -0.07 0.00 -0.01 0.00 45 1 -0.20 0.03 -0.02 0.07 -0.01 0.00 -0.00 -0.00 0.00 46 6 0.01 0.09 -0.06 -0.01 -0.02 0.02 0.00 0.00 -0.00 47 1 -0.40 -0.08 0.10 0.12 0.02 -0.03 -0.00 0.00 0.00 48 1 0.49 -0.18 0.03 -0.15 0.05 -0.02 0.00 -0.00 0.00 49 1 -0.17 -0.13 0.17 0.04 0.04 -0.05 0.00 -0.00 0.00 50 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.02 51 53 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 52 53 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 54 53 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 56 7 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 7 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.03 -0.02 -0.09 58 7 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.05 -0.09 0.02 59 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.05 0.14 0.06 60 1 -0.00 0.00 0.00 0.00 0.01 0.02 0.05 -0.18 -0.26 61 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.23 -0.13 -0.52 62 1 -0.01 0.01 -0.02 -0.02 0.01 -0.03 0.36 -0.20 0.53 63 6 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.06 -0.03 64 6 -0.01 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.01 0.00 65 6 0.00 -0.03 0.00 0.00 -0.08 -0.02 0.01 0.02 0.01 66 6 0.01 0.04 -0.01 0.03 0.10 -0.04 0.02 0.05 -0.02 67 1 0.00 0.04 -0.02 0.04 0.09 -0.08 0.00 0.05 -0.02 68 6 -0.00 0.01 0.01 -0.00 0.03 0.02 0.00 -0.01 -0.01 69 1 -0.01 0.01 -0.00 -0.02 0.04 0.02 -0.00 -0.00 -0.01 70 6 -0.02 -0.00 0.03 -0.06 -0.01 0.09 -0.03 -0.00 0.05 71 1 -0.01 -0.01 0.04 -0.04 -0.04 0.11 -0.03 0.01 0.05 72 6 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.00 0.00 -0.00 73 6 0.01 -0.01 -0.02 0.04 -0.04 -0.08 0.01 0.00 -0.00 74 1 -0.02 0.04 0.04 -0.05 0.18 0.13 -0.01 -0.01 0.01 75 1 0.04 0.11 0.01 0.15 0.40 0.03 0.00 0.02 -0.01 76 1 -0.07 -0.10 0.06 -0.26 -0.35 0.22 -0.01 -0.00 0.00 77 1 -0.07 0.02 0.11 -0.20 0.04 0.36 0.04 -0.00 -0.12 78 1 0.06 0.05 -0.10 0.19 0.17 -0.27 -0.04 -0.03 0.03 79 1 -0.01 0.06 0.01 0.03 0.19 -0.06 -0.03 -0.05 0.05 118 119 120 A A A Frequencies -- 1051.8524 1054.0434 1055.9842 Red. masses -- 1.7484 1.6864 1.4072 Frc consts -- 1.1397 1.1039 0.9245 IR Inten -- 1.9313 3.7074 3.7737 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 13 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 6 6 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 0.02 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 12 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.02 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.03 0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.05 0.07 0.03 22 1 0.00 0.00 -0.00 0.01 0.00 0.02 -0.09 -0.08 -0.11 23 1 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.07 0.16 -0.35 24 1 -0.00 -0.01 0.00 -0.00 0.03 -0.02 -0.02 -0.29 0.23 25 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.07 -0.01 -0.09 26 1 -0.00 -0.00 0.00 -0.03 0.01 0.00 0.44 -0.22 -0.04 27 1 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.19 0.15 0.24 28 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.16 0.23 0.21 29 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 0.05 30 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.23 -0.18 -0.10 31 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.06 -0.09 32 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.13 0.17 -0.02 33 6 0.11 -0.07 0.02 0.06 -0.04 0.01 -0.00 -0.00 0.01 34 6 0.02 -0.05 0.04 0.01 -0.02 0.02 0.00 0.00 0.00 35 6 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 36 1 0.04 0.11 -0.05 0.02 0.07 -0.03 0.00 0.01 0.00 37 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 1 0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 39 6 -0.03 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 40 1 -0.13 -0.04 0.03 -0.07 -0.02 0.03 -0.01 -0.00 -0.01 41 6 0.07 -0.01 -0.01 0.04 0.00 0.01 0.00 -0.00 -0.00 42 6 -0.12 0.01 0.01 -0.07 0.01 -0.00 -0.00 0.00 -0.00 43 1 0.24 -0.18 0.03 0.13 -0.11 0.03 0.00 -0.00 0.00 44 1 -0.17 0.43 -0.28 -0.08 0.23 -0.14 -0.00 -0.00 0.00 45 1 0.19 0.04 -0.02 0.09 0.04 -0.02 -0.00 0.00 -0.00 46 6 -0.05 0.07 -0.04 -0.03 0.04 -0.04 0.00 0.01 0.00 47 1 -0.31 -0.05 0.06 -0.24 0.00 0.06 0.00 -0.02 -0.00 48 1 0.23 -0.09 0.02 0.14 -0.04 0.05 0.02 -0.01 -0.01 49 1 -0.18 -0.06 0.11 -0.04 -0.06 0.08 -0.04 0.00 0.00 50 6 -0.02 -0.01 0.01 0.07 0.03 -0.03 0.01 0.01 -0.00 51 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 52 53 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 54 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 56 7 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 57 7 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.00 0.00 58 7 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 59 6 0.02 0.02 -0.01 -0.06 -0.04 0.02 -0.01 -0.01 0.00 60 1 -0.06 0.01 -0.10 0.18 -0.05 0.27 0.03 -0.01 0.04 61 1 -0.00 -0.05 0.06 -0.01 0.14 -0.19 -0.00 0.02 -0.03 62 1 -0.03 -0.02 0.06 0.09 0.06 -0.15 0.01 0.01 -0.03 63 6 0.03 0.03 -0.04 -0.05 -0.05 0.06 -0.00 -0.00 0.00 64 6 -0.02 0.00 -0.04 0.01 -0.00 0.06 -0.00 0.00 0.00 65 6 0.02 -0.05 0.03 -0.01 0.08 -0.04 0.00 0.00 0.00 66 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.00 67 1 -0.08 0.04 0.02 0.09 -0.06 -0.04 -0.00 -0.00 -0.00 68 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 69 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 70 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 71 1 -0.02 -0.06 -0.02 0.04 0.10 0.03 0.00 0.00 0.00 72 6 -0.01 0.03 -0.02 0.02 -0.05 0.03 0.00 -0.00 0.00 73 6 -0.01 -0.01 0.05 0.00 0.01 -0.08 -0.00 0.00 -0.00 74 1 -0.05 -0.17 -0.02 0.10 0.29 0.01 0.01 0.02 -0.00 75 1 -0.07 -0.13 -0.05 0.10 0.17 0.09 0.00 -0.01 0.01 76 1 0.06 0.14 -0.09 -0.07 -0.23 0.14 0.00 -0.01 0.01 77 1 -0.15 0.04 0.12 0.22 -0.05 -0.26 0.00 -0.00 -0.01 78 1 0.07 0.06 -0.22 -0.12 -0.11 0.27 -0.00 -0.00 0.00 79 1 -0.11 0.07 0.14 0.10 -0.13 -0.13 -0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 1058.4735 1058.8459 1062.9767 Red. masses -- 1.5306 1.6276 1.4942 Frc consts -- 1.0104 1.0751 0.9947 IR Inten -- 4.1201 9.3950 3.1575 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 13 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 5 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.01 0.03 6 6 -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 0.01 0.01 0.03 -0.01 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 12 1 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 15 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 16 1 0.00 -0.00 0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.00 17 6 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 18 6 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 19 6 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.02 20 6 0.02 0.03 -0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 21 6 0.02 -0.04 -0.02 0.01 -0.03 -0.02 -0.02 0.06 0.03 22 1 0.03 -0.10 0.20 0.03 -0.06 0.13 -0.05 0.11 -0.24 23 1 -0.03 0.05 0.08 -0.01 0.02 0.08 0.03 -0.04 -0.13 24 1 -0.06 0.15 -0.11 -0.04 0.12 -0.09 0.07 -0.22 0.16 25 6 0.00 0.03 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.02 26 1 0.03 -0.06 0.02 -0.02 -0.02 0.01 0.01 0.05 -0.02 27 1 0.08 -0.06 0.02 0.07 -0.05 -0.01 -0.13 0.10 0.00 28 1 -0.14 0.06 0.06 -0.08 0.02 0.02 0.17 -0.05 -0.05 29 6 -0.03 0.00 0.05 -0.02 0.01 0.03 0.04 -0.01 -0.07 30 1 -0.04 -0.10 -0.12 -0.01 -0.05 -0.07 0.03 0.11 0.14 31 1 -0.16 -0.13 -0.11 -0.11 -0.09 -0.06 0.21 0.17 0.13 32 1 0.22 0.15 -0.02 0.13 0.08 -0.01 -0.27 -0.17 0.02 33 6 -0.02 -0.03 -0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.03 34 6 0.01 0.04 0.06 -0.00 0.03 0.03 0.00 0.02 0.02 35 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.00 -0.00 36 1 0.03 0.03 0.06 0.02 -0.01 0.05 -0.02 -0.00 0.02 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.01 0.02 0.02 0.00 0.01 0.01 0.01 0.01 0.02 39 6 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.01 40 1 -0.01 0.04 0.05 0.01 0.03 0.01 0.02 0.03 0.06 41 6 0.02 0.03 0.06 -0.00 0.01 0.03 0.01 0.04 0.07 42 6 -0.01 -0.05 -0.06 0.01 -0.03 -0.03 -0.00 -0.02 -0.02 43 1 0.09 -0.12 0.23 0.02 -0.04 0.13 0.03 -0.05 0.08 44 1 0.08 0.03 0.16 0.07 -0.04 0.13 0.03 0.02 0.05 45 1 -0.13 0.29 -0.12 -0.10 0.16 -0.06 -0.04 0.11 -0.04 46 6 -0.02 -0.04 -0.07 -0.00 -0.03 -0.02 -0.02 -0.06 -0.07 47 1 -0.24 0.15 0.09 -0.03 0.07 0.02 -0.22 0.19 0.10 48 1 -0.03 0.08 0.15 -0.06 0.05 0.05 -0.08 0.11 0.18 49 1 0.34 -0.06 0.05 0.16 -0.01 -0.01 0.42 -0.05 0.03 50 6 -0.06 -0.03 0.02 0.11 0.04 -0.03 -0.00 0.00 -0.01 51 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 53 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 54 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 55 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.02 56 7 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 57 7 0.01 0.01 -0.01 -0.02 -0.00 0.02 0.00 -0.01 0.00 58 7 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.00 0.01 -0.01 59 6 0.06 0.02 -0.02 -0.10 -0.05 0.02 0.00 -0.00 0.00 60 1 -0.16 0.05 -0.21 0.26 -0.08 0.38 0.00 0.00 0.01 61 1 0.02 -0.11 0.20 -0.03 0.19 -0.33 0.01 0.00 0.01 62 1 -0.10 -0.05 0.10 0.16 0.09 -0.20 -0.00 0.00 -0.00 63 6 -0.01 -0.02 0.01 0.03 0.03 -0.03 0.00 -0.01 0.02 64 6 0.01 -0.00 0.02 -0.04 0.01 -0.05 -0.05 0.00 -0.01 65 6 -0.02 0.02 -0.02 0.05 -0.04 0.04 0.05 0.01 0.01 66 6 -0.00 0.01 -0.01 0.01 0.00 0.02 0.01 -0.00 0.01 67 1 0.04 -0.01 -0.01 -0.10 0.03 0.00 -0.04 -0.01 -0.04 68 6 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 0.01 -0.01 -0.01 -0.00 0.00 70 6 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 71 1 -0.01 0.02 0.00 0.02 -0.06 -0.00 -0.01 0.02 -0.01 72 6 -0.01 -0.01 -0.00 0.02 0.03 -0.00 -0.02 -0.01 -0.01 73 6 0.02 0.00 -0.01 -0.03 -0.01 0.03 0.03 -0.00 -0.00 74 1 -0.03 -0.01 0.03 0.04 -0.03 -0.05 -0.06 -0.06 0.04 75 1 0.02 0.08 -0.03 -0.05 -0.17 0.03 0.02 0.12 -0.05 76 1 -0.04 -0.01 0.01 0.08 0.05 -0.03 -0.05 0.02 -0.01 77 1 0.06 -0.02 -0.02 -0.16 0.06 0.03 -0.02 0.03 -0.17 78 1 -0.01 -0.01 0.10 0.04 0.05 -0.28 -0.03 -0.02 -0.15 79 1 0.06 -0.02 -0.09 -0.17 0.04 0.24 -0.14 -0.04 0.18 124 125 126 A A A Frequencies -- 1063.9437 1065.1804 1067.5263 Red. masses -- 1.5956 1.5114 1.5035 Frc consts -- 1.0642 1.0103 1.0095 IR Inten -- 5.6678 2.2047 1.1157 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 13 -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 0.01 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 6 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 0.02 -0.01 -0.00 -0.01 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 12 1 -0.01 -0.00 0.00 0.00 -0.01 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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 15 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 19 6 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 21 6 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 22 1 -0.02 0.05 -0.11 -0.01 0.03 -0.06 -0.00 0.00 -0.01 23 1 0.01 -0.02 -0.06 0.01 -0.01 -0.02 0.00 -0.00 -0.00 24 1 0.03 -0.10 0.07 0.02 -0.04 0.03 0.00 -0.01 0.00 25 6 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 26 1 -0.01 0.03 -0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 27 1 -0.06 0.05 -0.00 -0.03 0.03 -0.01 -0.00 0.00 -0.00 28 1 0.09 -0.03 -0.03 0.06 -0.02 -0.02 0.01 -0.00 -0.00 29 6 0.02 -0.00 -0.03 0.01 0.00 -0.02 0.00 -0.00 -0.00 30 1 0.02 0.05 0.07 0.02 0.04 0.04 0.00 0.00 0.00 31 1 0.10 0.08 0.06 0.06 0.05 0.04 0.01 0.01 0.00 32 1 -0.13 -0.08 0.01 -0.08 -0.06 0.01 -0.01 -0.01 0.00 33 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 34 6 0.01 0.02 0.03 0.01 0.06 0.09 -0.00 0.00 0.00 35 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 36 1 0.00 0.03 0.03 0.02 0.09 0.12 0.00 -0.00 0.01 37 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 -0.01 -0.00 0.01 0.00 0.03 -0.00 0.00 -0.00 40 1 0.00 0.00 0.02 -0.02 -0.06 -0.07 -0.00 0.00 -0.01 41 6 0.01 0.01 0.02 -0.01 -0.04 -0.07 -0.00 -0.00 -0.00 42 6 -0.01 -0.02 -0.03 -0.01 -0.07 -0.09 0.00 -0.00 -0.00 43 1 0.05 -0.07 0.12 0.14 -0.19 0.36 -0.00 -0.00 0.01 44 1 0.04 0.03 0.07 0.12 0.07 0.24 0.01 -0.01 0.01 45 1 -0.06 0.15 -0.06 -0.19 0.46 -0.19 -0.01 0.01 -0.01 46 6 -0.01 -0.01 -0.02 0.02 0.05 0.07 0.00 0.00 0.01 47 1 -0.08 0.05 0.03 0.25 -0.18 -0.10 0.03 -0.01 -0.01 48 1 -0.01 0.03 0.05 0.05 -0.10 -0.17 -0.01 -0.00 -0.01 49 1 0.11 -0.02 0.01 -0.40 0.06 -0.04 -0.01 0.01 -0.01 50 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.02 51 53 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 53 53 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 54 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 55 7 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 56 7 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 57 7 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 58 7 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 59 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 60 1 0.04 -0.03 0.03 -0.01 0.00 -0.01 -0.11 0.03 -0.16 61 1 -0.03 0.02 -0.10 0.00 -0.01 0.02 0.02 -0.07 0.15 62 1 0.05 -0.00 0.01 -0.01 -0.00 0.01 -0.07 -0.04 0.08 63 6 0.00 0.05 -0.06 -0.00 -0.01 0.02 -0.01 -0.00 -0.01 64 6 0.10 -0.00 0.01 -0.02 0.00 0.00 -0.05 0.00 -0.02 65 6 -0.11 -0.05 -0.02 0.02 0.01 -0.00 0.06 0.00 0.02 66 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 67 1 0.05 0.02 0.10 -0.00 -0.01 -0.02 -0.07 0.00 -0.05 68 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 69 1 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 70 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.02 71 1 0.02 -0.07 0.01 -0.01 0.02 -0.00 0.11 -0.02 0.06 72 6 0.06 0.03 0.01 -0.01 -0.01 -0.00 0.10 -0.02 0.06 73 6 -0.07 -0.00 0.02 0.02 0.00 -0.00 -0.11 0.02 -0.06 74 1 0.16 0.11 -0.10 -0.04 -0.03 0.03 0.36 0.50 -0.14 75 1 -0.07 -0.32 0.12 0.02 0.08 -0.03 -0.00 -0.34 0.28 76 1 0.14 -0.02 0.00 -0.04 0.01 -0.00 0.15 -0.26 0.14 77 1 -0.00 -0.07 0.45 0.01 0.01 -0.09 -0.05 0.04 -0.16 78 1 0.11 0.09 0.26 -0.03 -0.02 -0.02 -0.03 -0.02 -0.18 79 1 0.27 0.13 -0.38 -0.04 -0.03 0.05 -0.16 -0.03 0.22 127 128 129 A A A Frequencies -- 1076.2315 1091.5786 1129.3450 Red. masses -- 4.0550 3.5043 1.7068 Frc consts -- 2.7673 2.4601 1.2826 IR Inten -- 38.7218 42.9205 8.2137 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 2 13 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.09 0.04 -0.00 0.03 0.03 -0.00 -0.01 0.03 -0.01 4 6 -0.16 -0.15 0.04 0.05 0.06 -0.02 0.01 0.03 -0.01 5 1 -0.03 -0.36 0.12 0.03 0.09 -0.02 -0.03 0.10 -0.02 6 6 -0.05 0.08 -0.01 0.02 0.00 -0.00 0.02 -0.03 0.00 7 1 0.12 0.41 -0.12 0.15 0.22 -0.05 -0.01 -0.09 0.02 8 6 0.03 0.09 -0.02 0.02 -0.14 0.03 -0.02 -0.00 0.00 9 1 0.16 0.09 -0.03 -0.06 -0.14 0.03 -0.11 -0.00 0.01 10 6 0.06 0.03 -0.01 -0.03 0.07 -0.01 -0.01 -0.01 0.00 11 6 0.01 -0.18 0.03 -0.04 -0.05 0.01 -0.00 0.01 -0.00 12 1 0.14 -0.18 0.02 -0.17 -0.06 0.03 -0.06 0.01 0.01 13 6 -0.04 -0.05 0.01 0.04 0.09 -0.02 0.01 0.01 -0.00 14 1 -0.01 -0.13 0.02 -0.21 0.49 -0.08 0.03 -0.02 0.00 15 6 -0.16 0.14 -0.01 0.06 -0.08 0.01 -0.00 -0.01 0.00 16 1 -0.07 0.34 -0.05 -0.02 -0.24 0.05 -0.01 -0.03 0.00 17 6 0.04 -0.02 0.01 -0.07 -0.03 0.00 0.01 -0.02 0.00 18 6 0.20 0.09 -0.05 -0.07 0.19 -0.03 0.01 -0.02 0.00 19 6 -0.03 0.01 0.07 -0.04 -0.01 0.07 -0.02 -0.03 -0.01 20 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 21 6 0.02 -0.03 -0.02 0.01 -0.02 -0.02 0.00 0.00 -0.00 22 1 0.02 -0.07 0.13 0.02 -0.06 0.11 -0.00 -0.01 0.01 23 1 -0.03 0.05 0.04 -0.02 0.04 0.03 -0.00 0.01 -0.01 24 1 -0.05 0.12 -0.09 -0.04 0.10 -0.08 -0.01 -0.01 0.01 25 6 -0.00 0.01 -0.03 -0.00 0.01 -0.02 0.00 0.01 0.00 26 1 0.09 -0.07 -0.00 0.06 -0.06 0.01 -0.02 -0.00 0.01 27 1 0.03 -0.03 0.04 0.04 -0.03 0.03 0.02 -0.01 -0.01 28 1 -0.10 0.06 0.06 -0.09 0.05 0.04 -0.02 0.00 0.00 29 6 -0.01 -0.00 0.02 -0.01 0.00 0.02 -0.00 0.00 0.01 30 1 -0.03 -0.05 -0.05 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 31 1 -0.06 -0.05 -0.04 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 32 1 0.08 0.05 -0.00 0.05 0.03 -0.00 0.03 0.02 -0.00 33 6 0.06 0.07 -0.05 0.05 0.06 -0.04 0.01 0.00 -0.01 34 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 0.02 -0.01 35 6 -0.07 0.02 0.00 -0.06 0.02 -0.00 -0.08 0.08 -0.04 36 1 -0.07 0.05 -0.02 -0.06 0.07 -0.03 -0.05 0.46 -0.30 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.06 0.05 38 1 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.05 -0.07 0.05 39 6 0.04 -0.06 0.03 0.03 -0.05 0.02 0.11 -0.05 0.01 40 1 0.08 -0.04 0.02 0.10 -0.02 0.00 0.53 0.08 -0.17 41 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.02 -0.01 42 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.02 43 1 0.02 -0.01 -0.02 0.04 -0.03 0.01 0.09 -0.09 0.03 44 1 -0.03 0.06 -0.06 -0.02 0.06 -0.04 -0.04 0.12 -0.06 45 1 0.04 -0.03 0.01 0.03 0.01 -0.00 0.07 0.01 0.01 46 6 -0.00 -0.02 0.01 -0.00 -0.02 0.01 -0.02 -0.03 0.02 47 1 0.05 0.02 -0.01 0.06 0.02 -0.01 0.10 0.04 -0.02 48 1 -0.06 0.03 0.00 -0.07 0.02 0.00 -0.15 0.05 0.01 49 1 0.06 0.02 -0.02 0.05 0.02 -0.03 0.06 0.04 -0.06 50 6 -0.00 -0.01 0.00 -0.00 -0.03 -0.06 -0.00 0.01 0.00 51 53 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 52 53 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 54 53 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 7 -0.06 -0.13 0.01 -0.03 -0.11 -0.00 0.02 0.01 -0.00 56 7 0.03 0.01 -0.03 0.02 0.01 -0.03 -0.02 -0.01 0.03 57 7 -0.02 0.01 -0.01 0.07 -0.15 0.01 -0.00 0.01 -0.00 58 7 0.00 -0.01 0.01 -0.01 0.04 0.02 -0.00 0.01 0.01 59 6 -0.00 0.01 0.00 -0.00 0.04 0.04 0.00 -0.01 -0.00 60 1 0.00 -0.01 -0.03 0.03 -0.06 -0.06 -0.00 0.01 0.03 61 1 -0.02 -0.01 -0.03 -0.05 -0.06 -0.09 0.02 0.02 0.03 62 1 0.02 -0.01 0.03 0.13 -0.08 0.21 -0.02 0.01 -0.04 63 6 0.01 -0.01 -0.02 -0.04 0.11 0.06 0.00 -0.01 -0.01 64 6 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 -0.01 65 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.01 66 6 0.00 0.01 -0.00 -0.03 -0.08 0.04 0.03 0.03 -0.05 67 1 0.00 0.01 -0.01 -0.08 -0.04 0.12 0.12 -0.06 -0.24 68 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 69 1 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.02 0.03 0.04 70 6 -0.01 -0.00 0.01 0.04 0.02 -0.07 -0.02 -0.04 0.03 71 1 -0.00 -0.02 0.01 0.05 0.11 -0.06 -0.04 -0.27 -0.00 72 6 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.01 73 6 -0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 74 1 0.02 0.01 -0.01 0.01 0.07 0.02 0.01 -0.03 -0.03 75 1 -0.01 -0.04 0.01 0.03 0.08 0.02 -0.03 -0.06 -0.01 76 1 0.02 0.00 -0.00 -0.04 -0.08 0.04 0.04 0.06 -0.03 77 1 -0.01 0.00 0.02 -0.05 0.01 0.10 0.04 -0.01 -0.06 78 1 0.00 0.01 -0.01 0.04 0.03 -0.05 -0.03 -0.02 0.04 79 1 -0.00 0.01 0.01 -0.01 0.05 -0.00 -0.00 -0.03 0.01 130 131 132 A A A Frequencies -- 1134.0587 1139.6227 1165.6669 Red. masses -- 1.6763 1.8914 1.6345 Frc consts -- 1.2702 1.4473 1.3085 IR Inten -- 2.0030 0.8262 1.9102 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 13 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.02 -0.00 0.00 -0.04 0.01 0.01 -0.01 -0.05 0.01 4 6 0.01 0.03 -0.01 0.05 0.12 -0.03 0.02 -0.05 0.01 5 1 -0.03 0.10 -0.02 -0.13 0.44 -0.08 0.13 -0.23 0.03 6 6 0.01 -0.02 0.00 0.05 -0.06 0.00 -0.07 0.02 0.00 7 1 -0.04 -0.11 0.03 0.04 -0.09 0.02 -0.16 -0.13 0.05 8 6 -0.01 -0.01 0.00 -0.05 -0.09 0.02 0.06 0.01 -0.01 9 1 -0.07 -0.01 0.01 -0.43 -0.09 0.06 0.51 -0.00 -0.06 10 6 0.01 -0.01 0.00 -0.00 0.05 -0.01 0.01 0.01 -0.00 11 6 0.03 -0.01 -0.00 0.05 -0.09 0.01 0.07 -0.02 -0.00 12 1 0.18 -0.01 -0.02 0.40 -0.07 -0.03 0.54 -0.00 -0.05 13 6 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.07 -0.01 0.01 14 1 0.04 -0.15 0.03 -0.04 -0.07 0.02 -0.24 0.26 -0.03 15 6 -0.02 0.06 -0.01 -0.05 0.11 -0.02 0.02 0.04 -0.01 16 1 0.05 0.20 -0.04 0.11 0.42 -0.10 0.11 0.22 -0.06 17 6 0.02 0.03 -0.00 0.04 -0.01 -0.00 -0.02 0.03 -0.01 18 6 -0.00 -0.03 0.01 -0.01 0.01 -0.00 -0.10 0.01 0.01 19 6 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.02 0.01 -0.03 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 22 1 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 23 1 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.02 -0.00 24 1 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 25 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 26 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 27 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 28 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 -0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 33 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.02 34 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 35 6 -0.03 0.04 -0.02 0.01 -0.02 0.01 0.01 0.01 -0.01 36 1 -0.02 0.21 -0.14 0.00 -0.13 0.09 0.01 0.09 -0.06 37 6 -0.02 -0.03 0.02 0.01 0.02 -0.02 -0.01 -0.01 0.01 38 1 -0.02 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.01 39 6 0.05 -0.01 -0.00 -0.03 0.00 0.00 0.01 0.01 -0.01 40 1 0.24 0.05 -0.08 -0.15 -0.03 0.05 0.09 0.03 -0.04 41 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 42 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 43 1 0.04 -0.04 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 44 1 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.00 0.00 45 1 0.03 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.01 0.00 46 6 -0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 47 1 0.04 0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 48 1 -0.07 0.02 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.00 49 1 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 50 6 0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 51 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 53 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 54 53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 55 7 0.01 0.02 0.00 0.01 -0.03 -0.00 -0.00 0.05 0.01 56 7 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.00 0.00 57 7 -0.02 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.06 0.01 58 7 0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.00 59 6 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 60 1 -0.00 -0.01 -0.03 0.01 -0.01 -0.00 0.01 -0.02 -0.02 61 1 -0.02 -0.01 -0.04 -0.01 -0.01 -0.00 -0.02 -0.02 -0.02 62 1 0.01 -0.01 0.02 0.02 -0.01 0.03 0.04 -0.02 0.06 63 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.05 0.03 64 6 -0.01 0.02 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 65 6 0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 66 6 -0.05 -0.03 0.09 0.02 0.00 -0.03 0.01 -0.02 -0.02 67 1 -0.24 0.14 0.47 0.08 -0.05 -0.15 0.05 -0.06 -0.11 68 6 0.02 -0.07 -0.06 -0.01 0.02 0.02 -0.01 0.02 0.02 69 1 0.03 -0.07 -0.07 -0.01 0.03 0.02 -0.00 0.02 0.01 70 6 0.04 0.08 -0.05 -0.01 -0.03 0.01 0.00 -0.02 -0.01 71 1 0.07 0.52 0.02 -0.02 -0.18 -0.01 -0.00 -0.14 -0.03 72 6 -0.01 0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.01 73 6 0.01 -0.02 -0.03 -0.00 0.01 0.01 0.00 0.00 0.00 74 1 -0.02 0.05 0.04 0.01 -0.01 -0.01 0.01 0.01 -0.00 75 1 0.05 0.10 0.01 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 76 1 -0.07 -0.11 0.05 0.02 0.03 -0.01 0.01 0.01 -0.00 77 1 -0.07 0.01 0.09 0.02 -0.00 -0.02 -0.00 0.00 0.01 78 1 0.06 0.04 -0.09 -0.02 -0.01 0.03 -0.01 -0.00 0.02 79 1 -0.00 0.06 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.01 133 134 135 A A A Frequencies -- 1195.4623 1197.9141 1198.0143 Red. masses -- 1.4733 1.1870 1.1856 Frc consts -- 1.2406 1.0036 1.0025 IR Inten -- 2.2184 0.8842 1.5069 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.02 -0.09 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.02 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.12 -0.21 0.03 -0.01 0.01 -0.00 -0.00 0.01 -0.00 6 6 0.02 0.06 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.37 0.69 -0.18 -0.02 -0.04 0.01 -0.01 -0.01 0.00 8 6 -0.03 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.41 -0.02 0.05 0.02 0.00 -0.00 0.01 0.00 -0.00 10 6 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 13 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.05 -0.07 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.03 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.02 -0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.04 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.01 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.02 -0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.03 -0.04 0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 25 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.02 0.05 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 27 1 -0.05 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.07 -0.03 -0.03 -0.01 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 1 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 6 -0.04 -0.05 0.04 -0.02 0.02 -0.01 -0.01 0.01 -0.00 34 6 -0.02 0.02 -0.01 -0.01 0.04 -0.03 -0.00 0.02 -0.01 35 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 -0.00 0.02 -0.01 36 1 0.03 0.11 -0.08 0.01 0.28 -0.19 0.01 0.13 -0.09 37 6 -0.01 -0.02 0.01 0.05 -0.04 0.01 0.02 -0.02 0.01 38 1 0.04 -0.05 0.02 0.61 -0.41 0.14 0.28 -0.19 0.06 39 6 0.01 0.02 -0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.01 40 1 0.06 0.04 -0.04 -0.33 -0.09 0.13 -0.15 -0.04 0.06 41 6 0.02 -0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.00 0.01 42 6 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 43 1 0.00 -0.01 0.01 0.02 -0.03 0.02 0.01 -0.01 0.01 44 1 0.01 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 45 1 0.00 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.01 0.01 46 6 -0.00 0.00 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 47 1 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.00 48 1 -0.00 0.00 0.00 0.04 -0.01 -0.00 0.02 -0.01 -0.00 49 1 -0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.01 0.00 50 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 51 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 53 53 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 54 53 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 7 -0.01 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 7 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 57 7 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 58 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 60 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 61 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 62 1 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 63 6 -0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.02 64 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.04 65 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 66 6 0.00 -0.01 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.04 67 1 0.01 -0.02 -0.03 -0.06 0.06 0.13 0.14 -0.13 -0.28 68 6 -0.00 0.01 0.00 0.01 0.02 -0.02 -0.03 -0.04 0.04 69 1 0.00 0.01 0.00 0.15 0.21 -0.23 -0.33 -0.45 0.50 70 6 0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.01 0.04 -0.00 71 1 0.00 -0.04 -0.01 -0.01 -0.16 -0.02 0.02 0.36 0.04 72 6 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.01 0.05 0.00 73 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 74 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 75 1 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 76 1 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.04 0.02 77 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 78 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 0.04 79 1 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 136 137 138 A A A Frequencies -- 1203.0621 1225.6336 1227.2010 Red. masses -- 1.3967 2.6886 2.4905 Frc consts -- 1.1911 2.3796 2.2099 IR Inten -- 2.6756 30.9750 58.8867 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 13 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.02 0.01 -0.00 0.01 -0.00 0.01 0.00 0.02 0.01 4 6 -0.02 0.02 -0.00 -0.02 0.02 -0.00 0.01 -0.00 -0.00 5 1 -0.02 0.01 0.00 -0.14 0.23 -0.02 0.09 -0.13 0.03 6 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 7 1 0.06 0.09 -0.02 -0.09 -0.17 0.05 0.06 0.09 -0.02 8 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 9 1 -0.22 0.02 0.02 0.11 -0.01 -0.01 -0.07 0.01 0.01 10 6 0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 11 6 0.03 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 12 1 0.42 0.00 -0.04 -0.05 -0.01 0.01 0.05 0.01 -0.01 13 6 -0.02 0.05 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 14 1 -0.40 0.64 -0.09 -0.00 0.02 -0.00 0.02 -0.03 0.00 15 6 -0.02 -0.03 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 16 1 -0.16 -0.29 0.08 -0.05 -0.07 0.02 0.05 0.08 -0.02 17 6 -0.01 -0.06 0.01 0.02 -0.01 0.00 -0.00 -0.01 0.00 18 6 0.04 -0.08 0.01 0.03 0.03 -0.01 -0.04 -0.03 0.01 19 6 0.00 0.00 -0.00 0.06 0.08 0.08 -0.02 0.04 0.08 20 6 0.00 -0.00 -0.00 -0.02 0.24 0.04 0.05 -0.11 0.23 21 6 -0.00 0.00 0.00 0.01 -0.07 -0.01 -0.02 0.00 -0.09 22 1 -0.00 -0.00 -0.00 0.08 -0.03 0.18 0.07 0.07 0.08 23 1 0.00 -0.00 -0.00 -0.03 0.01 0.18 -0.03 0.06 0.12 24 1 0.00 -0.00 0.00 -0.03 0.15 -0.11 -0.03 0.24 -0.21 25 6 -0.00 0.00 0.00 -0.02 -0.10 -0.02 -0.02 0.05 -0.09 26 1 -0.00 0.00 0.00 0.29 0.02 -0.11 0.17 -0.25 0.04 27 1 0.00 -0.00 -0.00 -0.21 0.16 0.09 0.11 -0.10 0.19 28 1 0.00 -0.00 -0.00 0.28 0.03 0.03 -0.29 0.20 0.17 29 6 -0.00 0.00 0.00 0.03 -0.10 -0.04 -0.03 0.05 -0.09 30 1 -0.00 -0.00 -0.00 -0.31 -0.08 0.10 0.27 0.25 0.16 31 1 -0.00 0.00 -0.00 0.20 0.22 0.02 0.01 -0.13 0.21 32 1 0.00 0.00 -0.00 -0.29 0.01 -0.01 -0.16 -0.32 0.02 33 6 0.00 0.00 -0.00 -0.07 -0.08 0.09 -0.04 -0.04 0.05 34 6 0.00 -0.00 0.00 -0.04 0.02 -0.01 -0.03 0.02 -0.01 35 6 -0.00 -0.00 0.00 0.04 0.02 -0.02 0.02 0.01 -0.01 36 1 -0.00 -0.00 0.00 0.05 0.13 -0.09 0.02 0.05 -0.04 37 6 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.01 -0.01 0.01 38 1 -0.00 0.00 -0.00 -0.03 -0.02 0.02 -0.03 -0.00 0.01 39 6 -0.00 -0.00 0.00 0.01 0.04 -0.03 0.01 0.02 -0.02 40 1 -0.00 -0.00 0.00 0.12 0.07 -0.07 0.07 0.04 -0.04 41 6 -0.00 0.00 -0.00 0.04 -0.03 0.01 0.03 -0.02 0.00 42 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 44 1 -0.00 0.00 -0.00 0.01 -0.07 0.03 0.01 -0.04 0.02 45 1 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.04 0.01 46 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 47 1 0.00 -0.00 -0.00 -0.07 -0.02 0.02 -0.04 -0.01 0.01 48 1 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 49 1 0.00 -0.00 -0.00 -0.06 -0.02 0.02 -0.03 -0.01 0.01 50 6 -0.01 0.04 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 51 53 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 52 53 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 53 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 54 53 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 55 7 0.00 -0.00 0.00 -0.02 -0.04 -0.01 0.03 0.01 -0.07 56 7 -0.00 -0.00 0.00 0.00 -0.02 -0.10 0.01 0.00 -0.06 57 7 -0.01 0.05 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 58 7 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 59 6 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 60 1 -0.02 0.03 0.03 0.00 0.00 0.01 0.00 0.01 0.01 61 1 0.03 0.03 0.03 0.00 -0.00 0.00 0.01 0.01 0.01 62 1 -0.04 0.02 -0.06 -0.00 -0.00 0.00 -0.01 0.00 -0.01 63 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.00 64 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 66 6 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 67 1 -0.04 0.06 0.08 -0.00 0.01 0.01 -0.00 0.01 0.01 68 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 1 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 70 6 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 71 1 -0.01 0.09 0.03 -0.00 0.01 0.00 -0.00 0.01 0.00 72 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 73 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 74 1 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 75 1 -0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 76 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 77 1 0.01 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.01 78 1 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 79 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 139 140 141 A A A Frequencies -- 1238.8519 1244.1422 1257.8843 Red. masses -- 2.4582 2.2198 2.9657 Frc consts -- 2.2228 2.0244 2.7648 IR Inten -- 9.1275 1.9907 5.9990 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.03 -0.04 0.01 -0.10 0.01 0.01 -0.01 -0.06 0.02 4 6 -0.03 0.01 0.00 0.06 -0.02 -0.00 -0.03 -0.01 0.00 5 1 -0.22 0.32 -0.04 0.18 -0.22 0.02 -0.23 0.32 -0.04 6 6 -0.00 -0.01 0.00 -0.04 0.05 -0.01 -0.01 0.02 -0.00 7 1 -0.04 -0.07 0.02 -0.20 -0.24 0.07 -0.12 -0.17 0.04 8 6 -0.00 -0.02 0.00 -0.01 0.03 -0.00 -0.03 0.02 -0.00 9 1 0.19 -0.03 -0.02 -0.43 0.06 0.04 -0.16 0.03 0.01 10 6 -0.04 0.01 0.00 0.25 0.01 -0.03 0.11 -0.01 -0.01 11 6 -0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.03 -0.00 0.00 12 1 0.02 -0.00 -0.00 -0.49 -0.08 0.06 -0.03 -0.01 0.00 13 6 0.01 0.01 -0.00 -0.03 -0.04 0.01 -0.03 -0.04 0.01 14 1 0.03 -0.01 -0.00 -0.21 0.23 -0.02 -0.14 0.14 -0.01 15 6 -0.03 -0.01 0.01 0.06 0.01 -0.01 -0.03 0.02 -0.00 16 1 -0.12 -0.16 0.05 0.20 0.28 -0.08 -0.30 -0.48 0.13 17 6 0.03 0.01 -0.00 -0.10 -0.03 0.01 -0.01 0.13 -0.02 18 6 0.05 0.04 -0.01 -0.00 0.01 -0.00 0.14 -0.03 -0.01 19 6 0.00 0.06 -0.01 -0.00 0.01 0.01 0.02 0.02 -0.02 20 6 0.27 -0.04 -0.06 0.07 0.02 -0.02 -0.08 -0.08 0.02 21 6 -0.11 0.01 0.03 -0.03 -0.00 0.01 0.03 0.02 -0.00 22 1 0.04 0.31 -0.26 0.02 0.08 -0.05 -0.04 -0.08 0.01 23 1 0.15 -0.31 0.13 0.04 -0.08 0.06 -0.04 0.09 -0.10 24 1 0.26 -0.03 -0.02 0.07 0.00 -0.02 -0.07 -0.03 0.04 25 6 -0.07 0.01 0.04 -0.02 -0.01 0.01 0.03 0.03 -0.01 26 1 -0.07 0.12 -0.01 0.01 0.04 -0.02 -0.05 -0.06 0.04 27 1 -0.15 0.11 -0.01 -0.07 0.05 0.00 0.11 -0.09 -0.01 28 1 0.07 0.00 -0.01 0.05 0.00 -0.00 -0.11 -0.01 -0.01 29 6 -0.09 0.03 0.00 -0.02 -0.00 0.00 0.02 0.02 -0.00 30 1 0.18 0.02 -0.08 0.01 -0.01 -0.01 0.05 0.03 0.01 31 1 -0.23 -0.26 0.00 -0.05 -0.05 -0.00 0.03 0.03 0.01 32 1 0.11 -0.15 0.01 0.00 -0.03 0.00 0.03 0.01 -0.00 33 6 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.03 -0.03 0.03 34 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.03 0.03 -0.02 35 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 36 1 0.02 0.03 -0.02 0.00 0.01 -0.00 0.01 0.01 -0.01 37 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 38 1 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 39 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.01 40 1 0.04 0.02 -0.02 0.01 0.01 -0.00 0.02 0.02 -0.02 41 6 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.04 -0.02 0.00 42 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 43 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.02 44 1 0.01 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.05 0.03 45 1 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.04 0.01 46 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 47 1 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.05 -0.01 0.01 48 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 49 1 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.03 -0.01 0.01 50 6 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.03 -0.08 0.01 51 53 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 53 53 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 53 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 55 7 -0.02 -0.03 0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 56 7 0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.02 0.03 -0.01 57 7 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.02 58 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.07 59 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 60 1 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.07 -0.10 61 1 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.06 -0.06 -0.08 62 1 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 0.03 63 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.12 0.08 64 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 0.06 -0.09 65 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 66 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 67 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.08 -0.08 68 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.04 69 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 0.02 70 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.04 71 1 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.02 -0.04 -0.03 72 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.10 0.07 73 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 74 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.11 0.01 75 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.13 -0.00 76 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.04 77 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.07 0.02 0.13 78 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.06 79 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.03 0.06 142 143 144 A A A Frequencies -- 1263.8640 1285.3160 1286.9430 Red. masses -- 3.4670 2.4148 1.6327 Frc consts -- 3.2629 2.3504 1.5933 IR Inten -- 29.0100 0.5683 0.7030 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 13 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.12 -0.02 -0.01 -0.05 0.01 -0.00 -0.00 0.00 4 6 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 5 1 0.23 -0.35 0.04 -0.09 0.12 -0.02 -0.00 0.00 -0.00 6 6 0.03 -0.02 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 7 1 0.06 0.03 -0.01 -0.03 -0.03 0.01 -0.00 0.00 -0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 9 1 -0.22 0.04 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 10 6 -0.02 -0.05 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.04 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 12 1 0.26 0.05 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.00 0.00 14 1 -0.00 -0.04 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.01 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 16 1 -0.10 -0.19 0.05 -0.12 -0.20 0.05 -0.01 -0.01 0.00 17 6 0.00 0.08 -0.01 -0.01 0.07 -0.01 -0.00 0.00 -0.00 18 6 -0.02 -0.12 0.03 0.05 -0.01 -0.00 0.00 -0.00 -0.00 19 6 -0.05 -0.05 0.02 0.01 0.00 -0.03 -0.00 0.00 -0.00 20 6 0.13 0.15 0.05 -0.00 0.00 0.03 0.00 0.01 0.00 21 6 -0.05 -0.04 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 22 1 0.09 0.12 0.05 0.01 -0.00 0.02 0.00 0.00 0.00 23 1 0.04 -0.12 0.22 -0.01 0.01 0.02 0.00 -0.00 0.01 24 1 0.08 0.11 -0.12 -0.01 0.02 -0.02 0.00 0.00 -0.00 25 6 -0.04 -0.05 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 26 1 0.16 0.05 -0.08 0.03 -0.02 -0.00 0.00 -0.00 -0.00 27 1 -0.18 0.14 0.09 0.00 -0.00 0.03 -0.01 0.01 0.01 28 1 0.14 0.07 0.06 -0.02 0.02 0.02 0.00 0.00 0.00 29 6 -0.03 -0.04 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 1 -0.09 -0.01 0.05 0.01 0.02 0.03 -0.00 0.00 0.00 31 1 -0.01 -0.03 0.03 0.02 0.00 0.03 0.00 0.00 0.00 32 1 -0.13 -0.07 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 33 6 0.05 0.08 -0.07 -0.02 -0.00 -0.00 0.08 -0.05 0.02 34 6 0.09 -0.08 0.05 0.05 -0.08 0.05 0.03 0.10 -0.08 35 6 -0.03 -0.02 0.02 0.01 -0.02 0.01 -0.04 0.04 -0.02 36 1 -0.02 0.01 -0.00 0.03 0.14 -0.10 -0.09 -0.50 0.35 37 6 0.03 0.04 -0.04 0.02 0.04 -0.03 0.00 0.00 -0.00 38 1 0.05 0.03 -0.03 0.03 0.03 -0.03 0.27 -0.18 0.06 39 6 -0.01 -0.03 0.02 -0.01 0.00 0.00 -0.05 0.03 -0.00 40 1 -0.03 -0.03 0.03 0.09 0.04 -0.04 0.51 0.21 -0.25 41 6 -0.12 0.05 -0.00 -0.09 0.01 0.01 -0.11 -0.05 0.06 42 6 -0.03 0.02 -0.02 -0.01 0.03 -0.02 -0.02 -0.03 0.03 43 1 -0.04 0.04 -0.05 -0.05 0.05 -0.03 0.13 -0.11 0.01 44 1 -0.04 0.12 -0.07 -0.02 0.06 -0.04 -0.01 0.01 0.01 45 1 -0.02 0.08 -0.03 -0.04 0.05 -0.02 0.12 -0.02 0.02 46 6 0.04 -0.02 0.00 0.03 -0.00 -0.01 0.04 0.02 -0.02 47 1 0.12 0.02 -0.03 0.06 -0.01 -0.02 -0.00 -0.05 -0.02 48 1 0.07 -0.03 0.00 0.07 -0.02 0.00 0.18 -0.05 0.01 49 1 0.09 0.01 -0.03 0.05 -0.01 0.00 0.02 -0.05 0.06 50 6 0.03 -0.05 0.02 0.00 -0.03 -0.03 0.00 -0.00 -0.00 51 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 52 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 53 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 54 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 55 7 0.04 0.01 -0.02 0.00 0.03 0.00 0.00 -0.00 0.00 56 7 -0.05 -0.06 0.05 -0.01 -0.01 0.01 -0.01 0.01 -0.00 57 7 -0.02 0.02 0.01 0.01 -0.03 0.02 0.00 -0.00 0.00 58 7 0.01 -0.05 -0.05 0.01 0.00 -0.02 -0.00 -0.00 -0.00 59 6 -0.01 0.02 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 60 1 0.01 -0.05 -0.06 0.02 -0.02 -0.01 0.00 -0.00 -0.00 61 1 -0.04 -0.04 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 62 1 0.02 0.01 0.00 0.03 -0.02 0.05 0.00 -0.00 0.00 63 6 -0.02 0.08 0.05 -0.04 0.00 0.06 -0.00 0.00 0.00 64 6 0.04 0.05 -0.08 -0.03 -0.07 0.04 -0.01 0.00 0.01 65 6 -0.01 -0.01 0.02 0.01 0.03 -0.02 0.00 0.00 -0.00 66 6 0.00 -0.04 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 67 1 0.02 -0.05 -0.04 -0.09 0.10 0.18 0.01 -0.01 -0.02 68 6 -0.01 0.04 0.03 0.02 -0.05 -0.05 0.00 -0.00 -0.00 69 1 -0.00 0.06 0.02 -0.09 -0.21 0.13 0.00 -0.00 -0.01 70 6 0.01 -0.02 -0.02 0.03 0.03 -0.04 0.00 -0.00 -0.00 71 1 0.01 0.01 -0.01 0.01 -0.67 -0.16 0.00 -0.01 -0.00 72 6 -0.04 -0.09 0.05 0.03 0.23 0.02 0.00 0.01 -0.00 73 6 0.01 0.03 -0.01 -0.01 -0.08 -0.01 -0.00 -0.00 0.00 74 1 0.03 0.08 0.01 -0.09 -0.05 0.08 -0.00 -0.00 0.00 75 1 0.03 0.10 -0.00 0.01 -0.05 0.03 -0.00 -0.00 0.00 76 1 0.03 0.06 -0.03 -0.15 -0.18 0.10 -0.00 -0.00 0.00 77 1 -0.06 0.01 0.10 0.06 -0.00 -0.09 0.00 -0.00 -0.01 78 1 -0.01 -0.01 0.05 -0.04 -0.03 0.01 0.00 0.00 -0.01 79 1 -0.04 0.02 0.05 0.02 -0.06 -0.03 0.01 0.00 -0.01 145 146 147 A A A Frequencies -- 1288.4649 1292.3275 1311.5088 Red. masses -- 2.4107 2.5132 3.6825 Frc consts -- 2.3579 2.4730 3.7319 IR Inten -- 1.4680 3.5735 36.8128 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 13 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.01 0.09 -0.02 -0.01 0.04 -0.01 0.00 0.17 -0.02 4 6 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.02 0.06 -0.01 5 1 0.16 -0.24 0.03 0.06 -0.10 0.01 0.27 -0.41 0.07 6 6 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.03 -0.04 0.01 7 1 0.02 -0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.12 0.03 8 6 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.03 0.02 -0.01 9 1 -0.09 0.02 0.01 -0.10 0.02 0.01 -0.20 0.03 0.02 10 6 -0.02 -0.02 0.01 0.01 -0.03 0.00 -0.03 -0.05 0.01 11 6 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 12 1 0.10 0.02 -0.01 0.11 0.02 -0.02 0.11 0.02 -0.02 13 6 -0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.02 0.02 -0.00 14 1 0.02 -0.04 0.01 0.01 -0.05 0.01 0.04 -0.07 0.01 15 6 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 16 1 -0.01 -0.03 0.01 -0.11 -0.19 0.05 0.00 -0.01 0.01 17 6 0.01 0.01 -0.00 0.00 0.07 -0.01 0.03 0.01 -0.00 18 6 -0.03 -0.04 0.01 0.01 -0.04 0.01 -0.06 -0.05 0.02 19 6 -0.03 -0.03 0.03 -0.02 -0.03 0.01 0.01 0.10 0.19 20 6 0.02 0.02 -0.03 0.02 0.02 0.00 -0.04 -0.10 -0.15 21 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.03 0.05 22 1 0.01 0.02 -0.01 0.01 0.01 0.01 -0.08 -0.04 -0.15 23 1 0.01 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.18 24 1 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.07 0.08 25 6 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.03 0.05 26 1 -0.02 0.03 -0.01 0.01 0.01 -0.01 -0.09 0.04 0.04 27 1 -0.03 0.02 -0.01 -0.03 0.02 0.01 0.08 -0.07 -0.16 28 1 0.04 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.12 -0.11 29 6 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.02 0.05 30 1 -0.02 -0.03 -0.02 -0.02 -0.01 0.00 0.04 -0.06 -0.12 31 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 -0.07 -0.01 -0.11 32 1 0.01 0.02 0.00 -0.02 0.00 0.00 0.11 0.07 0.01 33 6 0.05 0.02 -0.02 0.03 0.02 -0.02 -0.10 -0.06 0.08 34 6 -0.08 0.13 -0.08 -0.04 0.06 -0.04 0.01 -0.05 0.03 35 6 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.04 -0.02 0.01 36 1 -0.05 -0.26 0.19 -0.03 -0.11 0.08 0.07 0.23 -0.17 37 6 -0.04 -0.06 0.05 -0.02 -0.03 0.03 -0.00 0.04 -0.02 38 1 -0.07 -0.05 0.05 -0.06 -0.01 0.02 0.05 0.01 -0.02 39 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.05 -0.03 40 1 -0.21 -0.09 0.11 -0.16 -0.07 0.08 0.23 0.13 -0.13 41 6 0.16 0.00 -0.04 0.09 0.01 -0.03 -0.06 -0.07 0.05 42 6 0.02 -0.04 0.03 0.01 -0.02 0.01 -0.00 0.02 -0.01 43 1 0.08 -0.08 0.05 0.03 -0.03 0.02 -0.04 0.04 -0.01 44 1 0.03 -0.10 0.07 0.02 -0.05 0.03 -0.00 0.02 -0.01 45 1 0.06 -0.08 0.04 0.02 -0.04 0.02 -0.03 0.02 -0.01 46 6 -0.06 0.00 0.01 -0.03 -0.00 0.01 0.03 0.02 -0.01 47 1 -0.09 0.02 0.03 -0.03 0.02 0.01 -0.05 -0.05 0.01 48 1 -0.15 0.05 0.00 -0.09 0.02 -0.01 0.08 -0.02 -0.01 49 1 -0.09 0.02 -0.01 -0.03 0.02 -0.02 -0.01 -0.04 0.05 50 6 0.00 -0.00 -0.00 0.02 -0.05 -0.00 0.02 -0.02 0.03 51 53 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 53 53 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54 53 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 7 0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.02 -0.14 -0.03 56 7 0.00 0.00 0.00 -0.01 -0.01 0.01 0.06 0.05 -0.13 57 7 -0.01 0.01 0.00 -0.00 -0.02 0.01 -0.02 0.03 -0.01 58 7 0.01 -0.01 -0.02 -0.00 -0.02 -0.01 0.00 -0.03 -0.03 59 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.00 60 1 0.00 -0.00 -0.00 0.02 -0.04 -0.04 -0.00 -0.02 -0.04 61 1 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 -0.02 -0.01 -0.04 62 1 0.00 -0.00 0.00 0.03 0.00 0.02 -0.01 0.02 -0.03 63 6 -0.03 -0.03 0.05 0.01 0.11 -0.02 -0.00 0.05 0.02 64 6 0.04 -0.04 -0.09 -0.10 0.02 0.21 -0.01 0.00 0.02 65 6 -0.01 0.02 0.03 0.03 -0.02 -0.07 0.00 -0.00 -0.01 66 6 0.02 0.01 -0.03 -0.04 -0.02 0.07 -0.01 -0.01 0.01 67 1 -0.17 0.21 0.36 0.27 -0.35 -0.57 0.04 -0.06 -0.08 68 6 -0.00 0.01 0.00 0.03 -0.06 -0.06 0.01 -0.00 -0.02 69 1 -0.10 -0.13 0.16 0.10 0.04 -0.18 -0.00 -0.02 -0.00 70 6 0.02 0.02 -0.03 -0.00 -0.03 -0.00 0.01 -0.01 -0.02 71 1 0.01 -0.43 -0.10 0.01 0.08 0.01 0.01 -0.10 -0.03 72 6 -0.01 0.08 0.04 0.03 0.08 -0.03 -0.01 0.03 0.03 73 6 0.01 -0.03 -0.02 -0.01 -0.03 0.02 0.00 -0.01 -0.01 74 1 -0.04 0.02 0.05 -0.02 -0.06 0.00 -0.02 0.02 0.03 75 1 0.03 0.03 0.02 -0.03 -0.07 0.00 0.01 0.02 0.01 76 1 -0.08 -0.08 0.04 -0.02 -0.03 0.02 -0.03 -0.02 0.01 77 1 0.00 0.01 0.02 0.04 -0.01 -0.12 0.00 0.00 -0.01 78 1 -0.08 -0.06 0.10 0.12 0.10 -0.18 0.01 0.00 -0.01 79 1 -0.03 -0.07 0.05 0.07 0.09 -0.11 0.01 0.01 -0.01 148 149 150 A A A Frequencies -- 1330.0496 1338.0099 1346.5811 Red. masses -- 3.5755 7.1053 4.9962 Frc consts -- 3.7267 7.4946 5.3377 IR Inten -- 19.8099 0.5157 10.2644 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 13 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.07 -0.03 -0.00 0.00 -0.02 0.00 0.07 -0.01 -0.01 4 6 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 5 1 -0.13 0.19 -0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.01 6 6 -0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 7 1 0.05 0.11 -0.03 0.01 0.02 -0.01 0.03 0.07 -0.02 8 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 9 1 0.15 -0.01 -0.02 0.03 -0.00 -0.00 0.04 0.00 -0.01 10 6 -0.04 0.05 -0.01 0.00 0.01 -0.00 -0.02 0.03 -0.00 11 6 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 12 1 -0.18 -0.02 0.02 -0.01 0.00 0.00 -0.17 -0.01 0.02 13 6 0.04 0.03 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.01 14 1 -0.05 0.18 -0.03 -0.01 0.01 -0.00 -0.05 0.13 -0.02 15 6 -0.00 -0.07 0.01 0.00 0.00 -0.00 -0.01 -0.05 0.01 16 1 0.28 0.46 -0.11 0.01 0.02 -0.01 0.19 0.32 -0.08 17 6 -0.03 -0.15 0.04 -0.01 -0.00 0.00 -0.02 -0.09 0.03 18 6 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.03 -0.02 0.01 19 6 0.01 -0.00 -0.03 -0.01 -0.03 -0.02 0.01 0.00 -0.01 20 6 0.00 0.01 0.02 0.01 0.02 0.01 -0.00 0.00 0.01 21 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 -0.00 0.02 0.01 -0.00 0.03 -0.00 -0.00 0.01 23 1 0.00 -0.00 0.02 0.00 -0.01 0.04 0.00 -0.00 0.01 24 1 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -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 1 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 27 1 -0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 0.01 28 1 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 29 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 31 1 0.02 0.01 0.02 0.00 -0.00 0.01 0.01 0.00 0.01 32 1 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 6 0.01 0.00 -0.01 -0.25 0.19 -0.09 0.00 0.00 -0.00 34 6 -0.00 0.00 0.00 0.29 0.12 -0.13 0.00 0.00 -0.00 35 6 -0.00 0.01 -0.00 -0.04 -0.20 0.15 -0.00 -0.00 0.00 36 1 -0.01 -0.02 0.02 -0.03 0.01 -0.05 -0.00 -0.01 0.00 37 6 0.00 -0.00 0.00 -0.23 0.12 -0.03 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.15 -0.14 0.06 -0.00 -0.00 0.00 39 6 -0.00 -0.01 0.00 0.25 0.07 -0.10 0.00 -0.00 -0.00 40 1 -0.01 -0.01 0.01 -0.24 -0.09 0.13 -0.01 -0.00 0.01 41 6 0.00 0.01 -0.01 0.07 -0.27 0.15 0.00 0.00 -0.00 42 6 0.00 -0.00 0.00 -0.06 -0.03 0.03 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.17 -0.14 -0.06 0.00 -0.00 -0.00 44 1 0.00 -0.01 0.00 -0.05 0.18 -0.07 -0.00 -0.00 0.00 45 1 -0.00 -0.00 0.00 0.24 0.09 -0.02 0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 -0.03 0.06 -0.02 -0.00 -0.00 0.00 47 1 0.01 0.00 0.00 -0.21 -0.14 0.01 -0.01 -0.00 0.00 48 1 -0.01 0.00 -0.00 0.11 -0.03 0.01 -0.00 -0.00 -0.01 49 1 0.00 0.00 -0.01 -0.13 -0.12 0.18 0.01 0.01 -0.01 50 6 0.06 -0.01 0.16 0.00 0.00 0.00 0.06 -0.04 0.11 51 53 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54 53 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 55 7 -0.01 0.01 0.01 0.01 0.03 -0.00 -0.01 -0.00 0.01 56 7 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.01 0.01 57 7 -0.04 0.13 -0.06 0.00 0.00 -0.00 -0.03 0.11 -0.03 58 7 0.01 -0.09 -0.10 0.00 -0.00 -0.00 0.00 -0.07 -0.11 59 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 60 1 -0.11 0.01 -0.13 -0.00 0.00 -0.00 -0.07 -0.03 -0.14 61 1 -0.02 0.02 -0.19 0.00 0.00 -0.00 -0.04 -0.03 -0.18 62 1 -0.11 0.10 -0.18 -0.00 0.00 -0.00 -0.09 0.09 -0.14 63 6 0.03 0.15 -0.02 0.00 0.00 -0.00 -0.11 -0.06 0.22 64 6 -0.00 -0.08 0.00 0.00 -0.00 -0.00 -0.02 0.26 0.06 65 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.02 66 6 -0.04 0.01 0.09 -0.00 0.00 0.00 0.06 -0.12 -0.14 67 1 0.07 -0.11 -0.17 0.00 -0.00 -0.00 0.05 -0.09 -0.06 68 6 0.05 0.06 -0.07 0.00 0.00 -0.00 -0.07 -0.14 0.10 69 1 -0.05 -0.06 0.06 -0.00 -0.00 0.00 0.07 0.03 -0.10 70 6 0.02 -0.11 -0.06 0.00 -0.00 -0.00 0.03 0.20 0.00 71 1 0.04 -0.18 -0.05 0.00 -0.00 -0.00 -0.03 -0.37 -0.12 72 6 -0.09 0.06 0.16 -0.00 0.00 0.01 0.10 0.00 -0.16 73 6 0.02 -0.02 -0.04 0.00 -0.00 -0.00 -0.02 -0.02 0.03 74 1 -0.06 0.14 0.13 -0.00 0.00 0.00 0.04 -0.08 -0.06 75 1 0.07 0.13 0.04 0.00 0.00 0.00 -0.05 -0.12 -0.01 76 1 -0.11 -0.04 0.01 -0.00 -0.00 0.00 0.05 0.03 -0.02 77 1 0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.14 0.04 0.12 78 1 -0.03 -0.03 0.03 -0.01 -0.01 0.00 0.13 0.08 -0.05 79 1 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.04 0.22 0.01 151 152 153 A A A Frequencies -- 1371.9524 1385.1166 1392.3993 Red. masses -- 3.8674 5.0481 4.9210 Frc consts -- 4.2889 5.7062 5.6212 IR Inten -- 33.8673 17.6619 301.6830 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.17 -0.05 -0.02 -0.25 -0.02 0.03 0.02 -0.14 0.04 4 6 -0.09 0.08 -0.01 0.12 -0.06 0.00 0.02 -0.08 0.01 5 1 -0.01 -0.08 0.01 0.27 -0.31 0.01 -0.20 0.30 0.00 6 6 -0.10 -0.03 0.02 0.09 0.09 -0.03 -0.03 0.03 -0.00 7 1 -0.12 -0.06 0.03 0.02 -0.05 0.00 0.05 0.20 -0.05 8 6 0.15 0.05 -0.03 -0.11 0.00 0.01 -0.04 0.05 -0.01 9 1 -0.61 0.08 0.05 -0.19 -0.00 0.03 -0.21 0.07 0.02 10 6 0.04 -0.02 0.00 -0.01 -0.24 0.05 0.04 -0.17 0.03 11 6 0.16 -0.04 -0.01 0.05 0.02 -0.01 0.10 0.02 -0.01 12 1 -0.52 -0.10 0.07 0.40 0.04 -0.05 -0.02 0.01 0.00 13 6 -0.12 0.05 0.00 -0.04 0.09 -0.01 -0.06 0.04 -0.00 14 1 -0.09 -0.02 0.01 0.03 -0.02 -0.00 -0.09 0.09 -0.01 15 6 -0.10 -0.08 0.03 -0.09 -0.06 0.02 -0.06 -0.07 0.02 16 1 -0.10 -0.06 0.02 -0.15 -0.18 0.06 0.01 0.07 -0.01 17 6 0.22 0.07 -0.03 0.18 -0.10 0.01 0.08 0.02 -0.01 18 6 -0.19 0.03 0.02 0.02 0.27 -0.06 -0.04 0.11 -0.02 19 6 0.04 0.03 -0.11 0.04 0.02 -0.14 -0.14 -0.11 0.29 20 6 -0.01 -0.00 0.04 -0.00 0.00 0.05 0.01 0.02 -0.09 21 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.02 0.01 0.00 0.03 -0.01 -0.02 0.01 23 1 0.00 0.01 0.02 -0.00 0.01 0.04 0.02 -0.04 0.01 24 1 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.02 -0.04 0.02 25 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.05 0.03 0.04 26 1 -0.03 0.00 -0.00 -0.08 0.01 -0.01 0.26 -0.08 0.04 27 1 -0.01 0.02 0.04 -0.05 0.07 0.08 0.14 -0.21 -0.16 28 1 -0.03 0.03 0.04 -0.07 0.05 0.07 0.23 -0.13 -0.21 29 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.04 30 1 0.02 0.03 0.04 0.04 0.04 0.05 -0.10 -0.11 -0.14 31 1 0.03 0.01 0.05 0.05 0.04 0.06 -0.11 -0.08 -0.15 32 1 0.01 -0.00 -0.01 0.02 0.00 -0.02 -0.08 -0.04 0.06 33 6 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 34 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 35 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 36 1 -0.00 -0.01 0.01 0.01 0.04 -0.03 -0.01 -0.06 0.04 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 39 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 40 1 -0.02 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.02 41 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.01 42 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 43 1 0.01 -0.01 0.00 0.00 -0.00 0.02 -0.03 0.01 -0.05 44 1 -0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.06 -0.02 45 1 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.07 -0.01 46 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 47 1 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.06 0.04 -0.02 48 1 -0.00 0.01 0.00 0.00 0.01 0.00 0.03 -0.03 0.00 49 1 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.04 0.03 -0.03 50 6 -0.01 -0.02 -0.04 0.03 0.00 0.07 -0.01 0.03 0.01 51 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 7 -0.04 -0.03 0.06 -0.04 -0.05 0.07 0.11 0.20 -0.19 56 7 -0.01 -0.01 0.03 0.01 0.02 0.02 0.01 0.00 -0.04 57 7 -0.01 -0.00 0.01 -0.02 0.04 -0.04 -0.00 -0.01 -0.01 58 7 -0.00 0.01 0.02 -0.00 -0.01 -0.03 0.01 -0.02 -0.01 59 6 -0.00 0.01 0.01 0.01 -0.01 0.02 -0.00 -0.01 -0.01 60 1 0.04 -0.02 0.01 -0.16 0.02 -0.14 0.01 0.01 0.03 61 1 -0.01 -0.02 0.04 0.01 0.05 -0.21 0.02 0.02 0.04 62 1 0.04 -0.02 0.04 -0.08 0.11 -0.16 0.02 -0.01 0.00 63 6 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 64 6 0.00 -0.01 -0.00 -0.00 0.02 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 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 67 1 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.00 -0.01 -0.01 68 6 0.00 0.01 -0.00 -0.00 -0.01 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 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 71 1 0.00 0.04 0.01 0.00 -0.05 -0.02 0.00 -0.02 -0.01 72 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 74 1 0.00 -0.01 -0.01 -0.00 0.03 0.02 -0.00 0.00 0.00 75 1 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 76 1 0.01 -0.00 0.00 -0.01 0.02 -0.02 -0.01 0.00 0.00 77 1 0.00 0.00 -0.00 -0.02 0.01 0.02 0.02 -0.01 -0.01 78 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 0.02 -0.00 79 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 0.01 -0.00 154 155 156 A A A Frequencies -- 1407.8971 1411.5673 1416.4831 Red. masses -- 1.4213 1.2534 1.9404 Frc consts -- 1.6599 1.4714 2.2939 IR Inten -- 7.9157 42.8043 142.5856 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 13 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.02 0.03 -0.01 -0.01 0.01 -0.00 -0.09 -0.06 0.02 4 6 0.00 -0.02 0.01 0.00 0.00 -0.00 0.02 0.05 -0.01 5 1 -0.07 0.10 -0.02 0.02 -0.03 0.02 0.21 -0.27 0.03 6 6 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 7 1 0.03 0.04 -0.01 -0.01 -0.02 0.00 -0.03 -0.07 0.02 8 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.04 -0.04 0.00 9 1 -0.04 0.02 0.00 0.00 -0.01 0.00 0.14 -0.05 -0.01 10 6 -0.01 -0.08 0.02 -0.00 0.00 -0.00 -0.01 0.15 -0.03 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.03 -0.05 0.01 12 1 0.07 0.03 -0.01 0.02 0.00 -0.00 -0.15 -0.06 0.03 13 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.03 0.08 -0.01 0.01 -0.01 0.00 0.03 -0.06 0.01 15 6 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.03 0.03 -0.00 16 1 0.11 0.16 -0.05 -0.00 -0.01 0.00 -0.17 -0.23 0.06 17 6 -0.03 -0.01 0.00 -0.00 -0.01 0.00 0.10 -0.06 0.00 18 6 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.02 0.02 0.02 -0.04 -0.03 -0.04 0.00 20 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 21 6 0.00 -0.00 0.01 -0.01 0.02 -0.03 -0.01 0.04 -0.05 22 1 0.00 0.01 -0.03 -0.03 -0.07 0.15 -0.04 -0.12 0.26 23 1 -0.02 0.02 -0.03 0.08 -0.08 0.10 0.13 -0.11 0.23 24 1 -0.01 0.03 -0.01 0.04 -0.14 0.06 0.02 -0.27 0.12 25 6 0.01 -0.01 -0.01 -0.10 0.06 0.03 -0.00 0.00 -0.00 26 1 -0.07 0.02 -0.01 0.48 -0.16 0.05 -0.00 -0.02 0.01 27 1 -0.04 0.06 0.03 0.28 -0.40 -0.13 0.00 -0.00 0.02 28 1 -0.06 0.02 0.04 0.39 -0.09 -0.26 0.01 -0.01 -0.02 29 6 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 0.05 0.04 0.01 30 1 0.00 0.01 0.01 0.18 0.06 0.06 -0.22 -0.09 -0.10 31 1 0.01 0.00 0.01 0.11 0.18 0.09 -0.13 -0.22 -0.11 32 1 0.01 0.01 -0.01 0.19 0.09 -0.06 -0.23 -0.15 0.09 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 35 6 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 -0.01 0.01 0.01 0.02 -0.02 37 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 41 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 43 1 0.01 -0.01 0.01 -0.04 0.02 -0.04 -0.01 0.01 0.02 44 1 -0.00 -0.02 0.01 0.00 0.05 -0.02 0.00 0.01 -0.00 45 1 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.02 -0.02 0.00 46 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 47 1 -0.01 -0.00 0.00 -0.02 0.00 0.01 0.04 -0.01 -0.03 48 1 -0.01 0.00 -0.00 -0.03 0.02 0.01 0.03 -0.01 0.02 49 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 0.02 -0.01 0.03 50 6 -0.00 -0.02 -0.03 0.00 -0.01 -0.00 0.01 0.01 0.03 51 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 55 7 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.02 0.03 -0.02 56 7 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.01 57 7 -0.00 0.05 0.02 -0.00 0.01 0.00 -0.02 0.04 -0.01 58 7 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 59 6 -0.05 0.04 -0.11 -0.01 0.01 -0.01 -0.03 0.01 -0.06 60 1 0.43 -0.02 0.38 0.05 -0.01 0.04 0.16 0.02 0.18 61 1 -0.05 -0.16 0.51 -0.01 -0.03 0.05 -0.01 -0.03 0.22 62 1 0.14 -0.28 0.38 0.01 -0.03 0.04 0.07 -0.13 0.16 63 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 64 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 66 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 67 1 0.02 -0.02 -0.03 0.00 -0.00 -0.00 0.01 -0.02 -0.03 68 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 70 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 71 1 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.01 72 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 73 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 74 1 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 75 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 76 1 0.02 -0.04 0.03 0.00 -0.00 0.00 -0.00 -0.01 0.01 77 1 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.02 78 1 0.01 -0.00 0.03 -0.00 -0.01 0.01 0.01 0.00 0.03 79 1 -0.02 0.02 0.02 -0.01 0.00 0.01 -0.02 0.03 0.02 157 158 159 A A A Frequencies -- 1419.8750 1422.5745 1427.6358 Red. masses -- 1.5026 1.2512 1.2435 Frc consts -- 1.7848 1.4919 1.4932 IR Inten -- 56.7074 1.8505 5.1110 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 13 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.06 -0.05 0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 6 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.11 -0.14 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.00 6 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.09 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 10 6 -0.00 0.08 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.10 -0.04 0.02 -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 1 0.02 -0.04 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 15 6 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.11 -0.15 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.07 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.01 -0.06 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.08 0.19 -0.35 -0.01 -0.01 -0.02 0.01 0.01 0.00 23 1 -0.20 0.17 -0.30 0.01 -0.01 -0.01 -0.01 0.01 -0.01 24 1 -0.02 0.37 -0.18 -0.01 0.02 -0.01 0.01 -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 1 0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 28 1 -0.01 0.01 0.02 0.03 0.00 -0.01 -0.02 -0.00 0.00 29 6 -0.06 -0.05 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 30 1 0.29 0.08 0.09 0.04 0.01 0.01 -0.01 -0.01 -0.01 31 1 0.15 0.29 0.08 0.02 0.04 0.02 -0.01 -0.02 -0.01 32 1 0.26 0.19 -0.10 0.04 0.02 -0.01 -0.02 -0.01 0.01 33 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 35 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.01 0.01 0.00 0.03 -0.02 -0.00 -0.02 0.01 37 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 39 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 41 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 42 6 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 43 1 -0.02 0.01 -0.03 0.03 -0.02 0.05 -0.04 0.02 -0.06 44 1 -0.00 0.03 -0.02 0.01 -0.04 0.04 -0.01 0.05 -0.05 45 1 -0.00 0.04 -0.01 0.01 -0.06 0.01 -0.02 0.08 -0.01 46 6 0.00 -0.00 0.00 -0.09 0.03 0.01 0.06 -0.02 -0.00 47 1 -0.02 0.02 0.02 0.32 -0.14 -0.22 -0.19 0.09 0.13 48 1 -0.00 -0.01 -0.02 0.28 -0.20 0.02 -0.17 0.12 -0.01 49 1 -0.01 0.02 -0.04 0.38 -0.00 0.13 -0.23 0.00 -0.08 50 6 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 51 53 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 53 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 53 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 54 53 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 55 7 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 7 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 58 7 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 59 6 -0.01 0.00 -0.03 -0.00 0.00 -0.01 -0.01 0.01 0.00 60 1 0.06 0.02 0.09 0.02 -0.01 0.00 0.05 -0.07 -0.05 61 1 0.00 0.00 0.10 -0.00 -0.01 0.03 -0.00 -0.01 0.08 62 1 0.03 -0.07 0.07 0.02 -0.01 0.00 0.08 0.02 -0.03 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 64 6 0.00 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 65 6 0.00 -0.00 -0.01 -0.04 -0.01 0.09 -0.01 0.00 0.03 66 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 67 1 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.02 0.03 68 6 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 0.02 -0.01 -0.02 0.02 70 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 71 1 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 72 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 73 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.04 -0.11 0.05 74 1 -0.02 -0.00 0.01 0.07 0.08 -0.00 0.37 0.36 -0.03 75 1 0.01 -0.01 0.01 -0.00 0.10 -0.03 -0.04 0.45 -0.17 76 1 -0.01 -0.01 0.01 0.02 0.07 -0.07 0.10 0.32 -0.32 77 1 -0.01 0.00 0.02 0.06 -0.08 -0.34 0.01 -0.02 -0.10 78 1 0.01 -0.00 0.03 -0.01 0.14 -0.37 -0.02 0.03 -0.12 79 1 -0.03 0.01 0.02 0.32 0.02 -0.27 0.10 -0.00 -0.08 160 161 162 A A A Frequencies -- 1430.8150 1433.2994 1449.8811 Red. masses -- 1.2525 1.2649 1.4827 Frc consts -- 1.5108 1.5310 1.8364 IR Inten -- 2.5008 2.4750 123.4701 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 13 -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 0.02 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 5 1 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.01 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 12 1 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 -0.01 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.01 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.05 -0.07 0.02 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.05 22 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.02 -0.02 -0.11 0.31 23 1 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.13 -0.13 0.22 24 1 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.07 -0.29 0.11 25 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.03 -0.01 26 1 -0.00 -0.02 0.01 0.01 0.04 -0.02 -0.21 0.08 -0.04 27 1 0.02 -0.02 0.03 -0.03 0.04 -0.06 -0.11 0.15 0.09 28 1 0.05 0.00 -0.01 -0.09 -0.00 0.03 -0.12 0.07 0.13 29 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.07 -0.05 -0.00 30 1 0.03 0.01 0.01 -0.03 -0.00 -0.00 0.32 0.08 0.08 31 1 0.01 0.03 0.00 -0.01 -0.03 0.01 0.17 0.33 0.10 32 1 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.30 0.19 -0.11 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 34 6 -0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.04 -0.00 0.01 35 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 36 1 0.00 0.03 -0.02 0.00 -0.02 0.01 0.02 0.08 -0.06 37 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 38 1 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.01 39 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 40 1 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.10 0.05 -0.05 41 6 0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.04 0.02 42 6 -0.02 0.04 -0.03 0.06 -0.09 0.07 0.02 -0.00 0.00 43 1 0.15 -0.08 0.19 -0.30 0.16 -0.36 -0.05 0.03 0.07 44 1 0.03 -0.15 0.17 -0.05 0.28 -0.35 -0.00 0.02 -0.07 45 1 0.10 -0.25 0.03 -0.23 0.48 -0.05 -0.12 -0.04 0.01 46 6 -0.06 0.02 0.00 -0.05 0.02 0.00 0.01 0.01 -0.01 47 1 0.21 -0.09 -0.15 0.17 -0.09 -0.12 -0.03 -0.03 0.00 48 1 0.19 -0.13 0.01 0.15 -0.11 0.01 -0.04 0.06 0.05 49 1 0.26 -0.01 0.09 0.21 -0.01 0.08 -0.08 -0.06 0.07 50 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.04 0.01 51 53 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 54 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 56 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.06 -0.01 57 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 58 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 59 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 60 1 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.08 0.11 0.06 61 1 0.00 0.00 0.02 0.00 0.00 -0.00 0.05 0.11 -0.01 62 1 0.03 0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.05 0.05 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.01 -0.00 65 6 0.03 0.01 -0.09 0.01 0.01 -0.04 -0.00 -0.01 0.00 66 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 67 1 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 68 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 69 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 70 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 71 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.01 72 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 73 6 -0.02 -0.05 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.00 74 1 0.19 0.18 -0.02 0.05 0.04 -0.00 0.00 0.05 0.03 75 1 -0.02 0.22 -0.09 -0.01 0.05 -0.02 0.00 0.00 0.00 76 1 0.05 0.16 -0.16 0.01 0.04 -0.04 -0.02 0.04 -0.03 77 1 -0.02 0.06 0.31 -0.01 0.02 0.14 0.00 -0.01 -0.02 78 1 0.01 -0.11 0.35 0.01 -0.05 0.15 0.03 0.02 0.01 79 1 -0.30 -0.05 0.25 -0.13 -0.02 0.11 -0.01 0.03 0.01 163 164 165 A A A Frequencies -- 1455.1326 1462.1197 1470.0766 Red. masses -- 1.5314 1.8991 1.9760 Frc consts -- 1.9105 2.3920 2.5161 IR Inten -- 246.4232 16.9272 49.3553 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 13 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.06 -0.04 0.00 4 6 -0.02 -0.00 0.00 0.01 -0.01 -0.00 -0.05 -0.01 0.01 5 1 -0.02 0.00 0.00 0.00 0.01 -0.00 -0.04 -0.04 0.01 6 6 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.06 -0.01 7 1 -0.05 -0.06 0.02 -0.00 0.00 0.00 -0.18 -0.23 0.06 8 6 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.02 -0.01 9 1 -0.11 0.00 0.01 0.01 -0.01 -0.00 -0.35 -0.01 0.04 10 6 0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 11 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.09 -0.03 0.01 12 1 0.12 -0.00 -0.01 0.00 -0.01 0.00 0.35 -0.01 -0.03 13 6 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.07 -0.01 14 1 0.07 -0.09 0.01 0.01 -0.02 0.00 0.21 -0.26 0.03 15 6 0.02 0.00 -0.00 0.00 0.01 -0.00 0.05 0.00 -0.01 16 1 0.00 -0.03 0.00 -0.03 -0.05 0.01 0.02 -0.08 0.02 17 6 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.05 -0.02 0.01 18 6 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.03 -0.01 19 6 0.02 0.02 -0.02 0.05 0.09 0.06 -0.01 -0.01 0.00 20 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.00 0.04 -0.03 0.00 -0.00 0.00 22 1 0.00 0.02 -0.08 -0.08 -0.14 0.16 0.00 0.00 -0.00 23 1 -0.03 0.03 -0.05 0.13 -0.12 0.17 -0.00 0.00 -0.00 24 1 -0.03 0.07 -0.02 -0.03 -0.21 0.11 -0.00 0.00 -0.00 25 6 -0.01 0.01 0.00 0.04 -0.02 -0.00 0.00 -0.00 -0.00 26 1 0.06 -0.02 0.01 -0.11 0.06 -0.02 -0.01 0.00 -0.00 27 1 0.03 -0.04 -0.03 -0.10 0.16 -0.05 -0.01 0.01 0.01 28 1 0.03 -0.02 -0.03 -0.21 -0.01 0.07 -0.00 0.00 0.00 29 6 0.02 0.02 -0.00 -0.03 -0.02 -0.01 -0.00 0.00 -0.00 30 1 -0.12 -0.02 -0.01 0.14 0.03 0.02 -0.02 -0.01 -0.01 31 1 -0.04 -0.11 0.01 0.09 0.16 0.07 0.01 -0.00 0.03 32 1 -0.06 -0.06 0.03 0.17 0.05 -0.05 0.03 -0.02 -0.00 33 6 -0.01 -0.01 0.00 -0.05 -0.06 0.05 0.00 0.00 -0.00 34 6 0.02 -0.00 -0.00 0.12 -0.00 -0.02 -0.00 -0.00 0.00 35 6 -0.00 0.00 -0.00 -0.03 0.03 -0.02 0.00 -0.00 0.00 36 1 -0.01 -0.03 0.02 -0.06 -0.21 0.16 0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.00 0.00 -0.00 38 1 -0.00 -0.01 0.00 -0.04 -0.02 0.03 0.00 -0.00 -0.00 39 6 0.01 -0.00 0.00 0.05 -0.02 0.00 -0.00 -0.00 0.00 40 1 -0.03 -0.01 0.02 -0.24 -0.11 0.13 0.01 0.00 -0.00 41 6 -0.00 0.01 -0.01 -0.03 0.11 -0.06 0.00 -0.00 -0.00 42 6 -0.01 0.00 -0.00 -0.05 0.00 0.01 0.00 -0.00 -0.00 43 1 0.02 -0.01 -0.02 0.14 -0.07 -0.27 -0.01 0.00 0.01 44 1 0.00 -0.01 0.02 -0.01 -0.06 0.13 0.00 0.01 -0.00 45 1 0.04 0.01 -0.01 0.28 0.19 -0.05 -0.01 -0.01 0.00 46 6 0.00 -0.00 0.01 -0.01 -0.04 0.03 0.00 -0.00 -0.00 47 1 -0.03 0.02 0.02 0.09 0.18 0.03 0.01 0.01 -0.00 48 1 -0.00 -0.03 -0.05 0.09 -0.13 -0.06 0.00 0.02 0.03 49 1 0.02 0.04 -0.05 0.10 0.17 -0.22 -0.02 -0.01 0.01 50 6 -0.04 0.11 0.02 0.01 -0.01 0.00 0.05 0.02 0.12 51 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 53 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 55 7 -0.01 -0.01 0.01 0.01 -0.00 -0.02 -0.00 0.02 -0.01 56 7 -0.01 -0.01 0.00 -0.04 -0.06 -0.02 0.00 0.00 0.00 57 7 0.01 -0.06 -0.02 -0.00 0.01 -0.00 0.00 -0.04 -0.05 58 7 0.03 -0.06 0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.03 59 6 0.02 -0.05 -0.04 -0.00 0.00 -0.00 0.00 0.01 -0.05 60 1 -0.28 0.42 0.28 0.02 -0.01 0.01 0.13 0.07 0.19 61 1 0.16 0.34 -0.11 -0.01 -0.03 -0.00 -0.11 -0.23 -0.08 62 1 -0.10 -0.23 0.27 -0.02 -0.00 0.01 -0.33 -0.04 0.06 63 6 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.06 0.04 64 6 0.01 0.06 -0.01 -0.00 -0.00 -0.00 -0.02 -0.07 0.03 65 6 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.03 -0.01 66 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.02 0.00 -0.03 67 1 0.05 -0.07 -0.11 -0.00 0.00 0.00 -0.07 0.09 0.15 68 6 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.02 0.01 69 1 0.01 -0.01 -0.03 -0.00 -0.00 0.00 -0.02 -0.00 0.04 70 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 71 1 0.01 -0.13 -0.04 -0.00 -0.00 0.00 -0.01 0.11 0.04 72 6 -0.03 0.01 0.05 -0.00 -0.00 0.00 0.03 -0.01 -0.06 73 6 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.02 74 1 -0.04 0.19 0.16 -0.00 -0.00 0.00 0.08 -0.09 -0.11 75 1 0.05 0.01 0.07 0.00 0.01 0.01 -0.03 0.04 -0.05 76 1 -0.08 0.14 -0.13 0.01 -0.00 -0.00 0.10 -0.02 0.03 77 1 -0.00 -0.03 -0.07 0.02 -0.01 -0.00 0.07 -0.00 0.10 78 1 0.12 0.09 0.07 0.02 0.02 0.00 -0.11 -0.06 -0.12 79 1 -0.04 0.16 0.03 -0.01 -0.00 0.01 0.04 -0.25 -0.02 166 167 168 A A A Frequencies -- 1477.8104 1479.1451 1489.9845 Red. masses -- 1.3237 1.5335 1.1582 Frc consts -- 1.7033 1.9768 1.5150 IR Inten -- 26.3097 134.7856 16.9774 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 13 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.03 -0.04 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 4 6 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.01 -0.06 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.01 6 6 0.00 0.05 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.00 7 1 -0.13 -0.18 0.05 0.07 0.09 -0.02 -0.03 -0.04 0.01 8 6 0.06 -0.02 -0.00 -0.03 0.01 0.00 0.01 -0.01 -0.00 9 1 -0.24 -0.01 0.03 0.12 0.01 -0.02 -0.05 -0.00 0.01 10 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.06 -0.01 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.00 12 1 0.23 0.00 -0.02 -0.11 0.00 0.01 0.04 0.00 -0.01 13 6 0.01 0.05 -0.01 -0.00 -0.02 0.00 0.00 0.01 -0.00 14 1 0.12 -0.12 0.01 -0.07 0.07 -0.01 0.02 -0.02 0.00 15 6 0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 16 1 0.05 0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.00 -0.00 17 6 -0.04 -0.03 0.01 0.01 0.03 -0.00 -0.00 -0.02 0.00 18 6 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 19 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.01 0.01 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 22 1 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.08 0.09 0.12 23 1 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.06 0.05 -0.09 24 1 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.17 -0.04 -0.01 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 26 1 -0.01 0.00 -0.00 0.04 0.01 -0.01 -0.02 -0.09 0.05 27 1 -0.00 0.00 0.01 0.01 -0.01 -0.04 -0.03 0.05 0.02 28 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.07 -0.07 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 30 1 0.00 -0.01 -0.01 -0.05 0.00 0.01 0.07 0.02 0.03 31 1 0.01 0.01 0.01 -0.01 -0.04 0.03 -0.03 0.02 -0.11 32 1 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.08 0.08 -0.00 33 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 34 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 35 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 36 1 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.01 37 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 38 1 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.03 -0.01 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 40 1 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.05 -0.01 0.01 41 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 42 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 43 1 -0.01 0.00 -0.00 0.01 -0.00 -0.03 0.04 -0.02 -0.06 44 1 0.00 0.01 0.00 0.01 -0.00 0.03 -0.01 -0.05 0.01 45 1 0.00 0.00 -0.00 0.04 0.02 -0.01 0.03 0.05 -0.01 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 47 1 -0.01 0.01 0.01 0.02 0.05 0.00 0.25 0.17 -0.10 48 1 0.01 -0.02 -0.03 0.02 -0.01 0.03 0.09 0.16 0.42 49 1 0.02 0.03 -0.03 -0.02 0.01 -0.02 -0.20 -0.17 0.15 50 6 -0.03 -0.00 -0.02 -0.01 0.04 0.05 -0.00 -0.03 -0.04 51 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 53 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 7 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 56 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 57 7 0.00 0.03 0.01 -0.00 -0.03 -0.02 -0.00 0.04 0.02 58 7 0.01 -0.01 0.00 0.02 -0.06 -0.03 0.00 0.00 0.01 59 6 -0.04 -0.01 0.02 -0.03 -0.03 -0.03 0.00 -0.00 0.01 60 1 -0.03 -0.23 -0.31 -0.23 0.14 -0.04 -0.08 0.08 0.02 61 1 0.13 0.26 0.32 0.20 0.46 0.15 0.03 0.09 -0.06 62 1 0.57 0.10 -0.20 0.38 -0.11 0.06 0.02 -0.05 0.09 63 6 0.00 -0.02 -0.01 -0.03 0.08 0.06 -0.01 -0.01 0.01 64 6 0.01 0.02 -0.01 -0.02 -0.07 0.02 0.02 0.00 -0.01 65 6 -0.00 -0.01 0.00 0.00 0.04 -0.01 0.03 0.01 0.01 66 6 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 0.01 67 1 0.02 -0.03 -0.04 -0.05 0.07 0.11 0.04 -0.02 -0.09 68 6 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.02 0.02 69 1 -0.00 -0.02 0.00 0.00 0.03 0.00 0.05 0.06 -0.08 70 6 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.01 71 1 0.00 -0.05 -0.01 -0.01 0.15 0.04 0.01 0.06 -0.00 72 6 -0.01 -0.00 0.02 0.04 -0.01 -0.07 0.00 0.02 -0.00 73 6 0.01 0.01 -0.00 -0.00 0.01 0.03 0.00 -0.01 -0.01 74 1 0.01 -0.02 -0.03 0.10 -0.09 -0.13 -0.06 0.07 0.10 75 1 -0.04 -0.05 -0.09 -0.10 -0.07 -0.16 0.02 -0.06 0.06 76 1 -0.10 -0.06 0.07 -0.05 -0.06 0.08 -0.05 0.06 -0.06 77 1 -0.02 -0.00 -0.06 0.12 -0.02 0.18 -0.30 0.17 0.10 78 1 0.06 0.03 0.06 -0.13 -0.05 -0.18 -0.29 -0.28 -0.07 79 1 -0.03 0.12 0.02 0.04 -0.37 -0.02 0.15 -0.05 -0.12 169 170 171 A A A Frequencies -- 1492.1957 1494.5433 1496.1405 Red. masses -- 1.2857 1.1376 1.5000 Frc consts -- 1.6867 1.4971 1.9783 IR Inten -- 14.3112 9.3294 104.3496 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 4 6 -0.02 0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 5 1 0.04 -0.08 0.01 0.02 -0.04 -0.00 -0.04 0.10 -0.01 6 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.03 0.01 7 1 -0.01 -0.05 0.01 -0.00 -0.02 0.01 0.06 0.11 -0.03 8 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 9 1 -0.03 -0.00 0.00 -0.01 -0.00 0.00 0.09 0.02 -0.01 10 6 -0.03 -0.01 0.00 -0.02 -0.00 0.00 0.04 -0.00 -0.00 11 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 12 1 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 13 6 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 14 1 -0.03 0.06 -0.01 -0.02 0.04 -0.01 0.01 -0.05 0.01 15 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 16 1 0.05 0.10 -0.03 0.02 0.05 -0.01 -0.04 -0.08 0.03 17 6 -0.02 0.02 -0.00 -0.01 0.02 -0.00 0.01 0.02 -0.00 18 6 0.04 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.01 0.00 19 6 -0.02 -0.05 -0.03 -0.02 -0.04 -0.02 0.00 -0.00 -0.01 20 6 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 21 6 -0.01 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 22 1 0.10 0.13 0.04 0.05 0.07 -0.08 0.07 0.08 0.11 23 1 -0.10 0.11 -0.01 -0.07 0.11 0.13 -0.05 0.03 -0.11 24 1 0.06 -0.03 -0.00 -0.13 -0.04 0.04 0.18 -0.01 -0.03 25 6 -0.01 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.01 0.00 26 1 -0.01 -0.05 0.02 0.19 0.21 -0.11 0.01 -0.10 0.05 27 1 0.03 -0.04 0.08 -0.01 -0.01 -0.30 -0.03 0.04 0.01 28 1 0.08 0.00 -0.03 -0.14 0.04 0.10 -0.03 -0.08 -0.09 29 6 0.01 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.00 30 1 0.06 0.00 -0.00 -0.11 -0.06 -0.09 -0.00 0.05 0.09 31 1 -0.04 0.02 -0.13 0.06 -0.01 0.18 -0.04 -0.05 -0.07 32 1 -0.11 0.04 0.01 0.15 -0.16 0.01 -0.08 0.10 -0.01 33 6 -0.03 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 34 6 0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.01 -0.00 35 6 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 36 1 0.01 -0.04 0.03 -0.00 0.06 -0.03 -0.00 0.03 -0.02 37 6 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 38 1 0.08 -0.05 0.02 -0.06 0.05 -0.02 -0.03 0.02 -0.01 39 6 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 40 1 0.02 -0.01 -0.00 -0.02 0.01 -0.00 -0.03 -0.00 0.01 41 6 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 42 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 -0.01 0.00 0.01 43 1 -0.05 0.02 0.06 -0.23 0.11 -0.09 0.06 -0.03 -0.09 44 1 -0.00 0.08 -0.04 0.17 0.23 0.41 -0.01 -0.08 0.01 45 1 -0.05 -0.03 0.01 0.45 0.01 -0.04 0.03 0.07 -0.01 46 6 -0.03 -0.04 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 47 1 0.15 0.54 0.06 0.06 0.03 -0.03 0.13 0.14 -0.04 48 1 0.33 -0.15 0.20 0.02 0.05 0.12 0.09 0.05 0.21 49 1 -0.16 0.21 -0.32 -0.06 -0.06 0.06 -0.10 -0.05 0.03 50 6 -0.01 0.01 -0.02 -0.00 0.01 0.00 0.01 0.05 0.10 51 53 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 52 53 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 54 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 7 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.01 56 7 0.04 0.06 -0.01 0.03 0.04 -0.00 0.01 0.01 -0.00 57 7 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.07 -0.04 58 7 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 59 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.03 60 1 0.03 -0.03 0.00 0.03 -0.02 0.00 0.07 -0.07 -0.03 61 1 -0.03 -0.08 -0.02 -0.02 -0.05 -0.00 -0.01 -0.02 0.12 62 1 -0.07 0.03 -0.02 -0.04 0.02 -0.02 0.05 0.05 -0.11 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.02 64 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.04 65 6 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.03 -0.01 66 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 67 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.06 0.02 0.12 68 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.05 69 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.10 -0.14 0.15 70 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 71 1 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.03 -0.13 0.01 72 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.00 73 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 74 1 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.14 -0.11 -0.19 75 1 0.01 0.01 0.02 -0.00 0.01 -0.01 -0.07 0.08 -0.16 76 1 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 -0.11 0.11 77 1 0.22 -0.11 0.05 -0.07 0.03 -0.02 -0.22 0.08 -0.27 78 1 0.13 0.15 -0.04 -0.03 -0.04 0.03 0.06 -0.04 0.23 79 1 -0.08 -0.10 0.07 0.02 0.06 -0.02 -0.00 0.43 -0.02 172 173 174 A A A Frequencies -- 1498.9260 1499.9044 1502.4196 Red. masses -- 1.0781 1.1572 1.5630 Frc consts -- 1.4272 1.5339 2.0787 IR Inten -- 9.1904 9.4053 25.6181 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 13 -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 0.01 0.05 -0.01 4 6 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.05 -0.04 0.00 5 1 -0.01 0.03 0.00 0.01 -0.02 0.01 -0.10 0.21 -0.03 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.01 7 1 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.07 0.17 -0.04 8 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 9 1 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.10 0.03 -0.02 10 6 0.01 0.00 -0.00 -0.01 0.00 0.00 0.08 0.00 -0.01 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 0.01 12 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.03 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 -0.00 14 1 0.01 -0.02 0.00 0.00 0.01 -0.00 0.07 -0.17 0.03 15 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.04 0.05 -0.01 16 1 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.09 -0.21 0.05 17 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.01 18 6 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.00 0.01 19 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 20 6 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 21 6 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 22 1 0.02 -0.00 0.16 0.09 0.10 0.12 -0.03 -0.04 -0.00 23 1 0.02 -0.07 -0.17 -0.06 0.05 -0.09 0.02 -0.03 -0.02 24 1 0.24 0.01 -0.05 0.17 -0.03 -0.02 0.00 0.01 -0.01 25 6 0.01 0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 0.01 26 1 -0.09 -0.18 0.09 0.06 -0.10 0.05 0.07 0.05 -0.03 27 1 -0.05 0.09 0.13 -0.05 0.08 -0.08 -0.03 0.03 -0.13 28 1 -0.02 -0.10 -0.11 -0.10 -0.12 -0.10 -0.08 -0.02 0.01 29 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.02 30 1 0.09 0.09 0.14 0.01 0.04 0.08 -0.18 -0.00 0.03 31 1 -0.07 -0.02 -0.18 -0.03 -0.03 -0.06 0.05 -0.10 0.25 32 1 -0.17 0.22 -0.02 -0.06 0.10 -0.01 0.18 -0.07 -0.02 33 6 -0.01 0.01 -0.00 0.02 -0.01 0.00 0.01 0.02 -0.01 34 6 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.02 -0.00 0.00 35 6 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.01 -0.00 -0.00 36 1 -0.00 -0.05 0.04 -0.02 0.13 -0.09 0.01 -0.01 0.00 37 6 -0.01 -0.00 0.00 0.05 -0.03 0.01 -0.02 0.01 -0.01 38 1 0.03 -0.03 0.01 -0.15 0.11 -0.04 0.05 -0.03 0.01 39 6 -0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 40 1 0.01 -0.00 0.00 -0.07 0.01 0.01 0.05 0.01 -0.02 41 6 0.01 0.01 -0.00 -0.03 -0.01 0.01 0.02 -0.02 0.00 42 6 -0.00 -0.03 -0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 43 1 -0.38 0.17 0.14 0.22 -0.09 -0.30 -0.06 0.02 0.13 44 1 0.15 0.44 0.24 -0.02 -0.29 0.08 0.01 0.06 -0.03 45 1 0.24 -0.14 0.00 0.15 0.22 -0.05 -0.07 -0.10 0.02 46 6 0.00 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.01 47 1 -0.04 -0.12 -0.01 0.01 -0.14 -0.04 0.10 0.20 -0.01 48 1 -0.07 0.01 -0.08 -0.08 0.10 0.04 0.11 0.03 0.20 49 1 0.06 -0.02 0.05 -0.02 -0.12 0.15 -0.14 -0.01 -0.02 50 6 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 0.05 51 53 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 52 53 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 53 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 53 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 56 7 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 57 7 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 58 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 59 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 60 1 -0.01 0.01 -0.00 0.03 -0.04 -0.02 0.11 -0.15 -0.08 61 1 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.02 -0.06 0.14 62 1 0.02 -0.01 0.01 -0.01 0.03 -0.03 0.10 0.06 -0.11 63 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.01 64 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.03 -0.02 65 6 -0.01 0.00 -0.00 -0.03 0.00 -0.00 -0.02 0.01 0.00 66 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 67 1 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.03 -0.08 68 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.02 69 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.05 0.05 -0.07 70 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 71 1 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.02 72 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.02 73 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 74 1 -0.01 -0.00 0.01 -0.04 0.01 0.03 -0.12 0.14 0.19 75 1 0.01 0.00 0.02 0.03 0.01 0.05 0.04 -0.11 0.10 76 1 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.12 0.11 -0.09 77 1 0.11 -0.05 0.02 0.36 -0.18 0.08 0.19 -0.09 0.16 78 1 0.07 0.08 -0.02 0.21 0.26 -0.09 0.05 0.10 -0.12 79 1 -0.04 -0.05 0.03 -0.12 -0.18 0.11 -0.04 -0.23 0.05 175 176 177 A A A Frequencies -- 1505.3525 1507.3372 1509.9748 Red. masses -- 1.2040 1.2419 1.1793 Frc consts -- 1.6076 1.6625 1.5843 IR Inten -- 1.1724 38.1586 25.2564 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 13 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 4 6 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 0.05 -0.11 0.03 -0.02 0.03 -0.01 -0.03 0.07 -0.01 6 6 0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.00 7 1 -0.03 -0.09 0.02 -0.00 0.01 -0.00 0.02 0.05 -0.01 8 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 9 1 -0.03 -0.02 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.00 10 6 -0.04 0.00 0.00 0.01 0.00 -0.00 0.03 -0.00 -0.00 11 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 12 1 -0.05 0.01 0.00 0.03 -0.00 -0.00 0.05 -0.01 -0.00 13 6 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 14 1 -0.04 0.09 -0.01 0.02 -0.03 0.00 0.03 -0.06 0.01 15 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 16 1 0.03 0.09 -0.02 -0.01 -0.04 0.01 -0.02 -0.06 0.01 17 6 -0.00 0.02 -0.00 0.01 -0.03 0.00 -0.00 -0.02 0.00 18 6 0.04 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 19 6 0.01 0.01 0.02 0.02 0.03 0.02 -0.02 -0.03 -0.02 20 6 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 21 6 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.02 22 1 -0.03 -0.07 0.11 -0.03 -0.03 -0.05 0.19 0.23 0.07 23 1 0.05 -0.10 -0.16 0.01 -0.00 0.04 -0.16 0.21 0.12 24 1 0.17 0.05 -0.05 -0.07 -0.00 0.02 0.02 -0.14 0.06 25 6 0.02 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.01 0.02 26 1 0.08 -0.19 0.09 -0.02 0.12 -0.06 0.17 -0.11 0.05 27 1 -0.13 0.18 -0.14 0.04 -0.05 0.00 -0.11 0.14 -0.23 28 1 -0.20 -0.23 -0.19 0.03 0.10 0.10 -0.21 -0.20 -0.15 29 6 -0.00 0.01 -0.04 -0.01 0.01 0.01 -0.00 -0.01 0.00 30 1 -0.34 0.05 0.16 0.05 -0.06 -0.12 0.04 0.01 0.01 31 1 0.09 -0.20 0.45 0.02 0.08 -0.02 -0.01 0.02 -0.05 32 1 0.32 -0.02 -0.06 0.01 -0.11 0.03 -0.04 0.03 0.00 33 6 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.00 34 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.02 35 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 36 1 0.01 -0.06 0.04 -0.00 -0.00 0.00 0.02 -0.02 0.01 37 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 38 1 0.08 -0.06 0.02 -0.01 0.00 -0.00 0.09 -0.05 0.02 39 6 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.02 -0.02 0.01 40 1 0.06 0.00 -0.01 -0.02 -0.00 0.01 0.09 0.02 -0.03 41 6 0.02 0.00 -0.01 -0.00 -0.01 -0.00 0.03 -0.00 0.00 42 6 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 43 1 0.01 -0.01 0.10 -0.05 0.02 0.09 0.06 -0.02 -0.04 44 1 -0.02 -0.00 -0.08 0.00 0.06 -0.03 -0.01 -0.09 0.01 45 1 -0.11 -0.07 0.02 -0.05 -0.07 0.02 0.01 0.03 -0.01 46 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.02 47 1 0.03 0.03 -0.01 0.12 0.07 -0.05 -0.14 -0.05 0.06 48 1 0.00 0.02 0.06 0.02 0.12 0.24 0.00 -0.15 -0.28 49 1 -0.04 -0.02 0.02 -0.13 -0.12 0.11 0.15 0.16 -0.15 50 6 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 0.00 -0.02 -0.01 51 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 53 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 7 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 56 7 -0.01 -0.02 0.00 -0.03 -0.03 0.00 0.02 0.03 -0.00 57 7 0.00 0.00 0.01 -0.01 0.04 0.02 -0.00 0.02 0.00 58 7 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 59 6 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 60 1 -0.02 0.02 0.02 -0.13 0.10 -0.01 -0.05 0.02 -0.02 61 1 -0.00 -0.01 -0.04 0.06 0.15 -0.06 0.03 0.08 0.00 62 1 -0.04 -0.00 0.01 0.07 -0.05 0.08 0.07 -0.02 0.02 63 6 -0.00 0.01 0.00 0.01 0.03 -0.02 -0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 -0.02 0.01 0.03 0.00 -0.01 0.00 65 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 66 6 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.00 67 1 -0.01 0.00 0.01 -0.04 0.01 0.08 0.00 0.00 -0.00 68 6 0.01 0.01 -0.01 0.02 0.02 -0.03 -0.00 -0.00 0.00 69 1 -0.02 -0.02 0.02 -0.07 -0.09 0.10 0.01 0.01 -0.01 70 6 -0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 71 1 -0.00 -0.02 0.00 -0.02 -0.12 -0.00 -0.00 0.01 0.00 72 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 0.01 -0.01 73 6 -0.01 0.00 0.00 -0.04 0.01 -0.01 -0.02 -0.01 -0.01 74 1 0.04 -0.06 -0.08 -0.06 -0.24 -0.13 -0.12 -0.10 0.03 75 1 -0.01 0.06 -0.03 0.14 0.31 0.25 0.12 0.15 0.25 76 1 0.07 -0.05 0.04 0.52 -0.11 0.03 0.31 -0.01 -0.04 77 1 0.01 -0.01 -0.02 0.15 -0.08 -0.00 -0.13 0.07 0.01 78 1 0.03 0.02 0.02 0.12 0.13 -0.02 -0.12 -0.12 -0.00 79 1 -0.01 0.03 0.01 -0.06 -0.03 0.05 0.06 0.00 -0.05 178 179 180 A A A Frequencies -- 1511.2752 1514.4325 1516.8748 Red. masses -- 1.1679 1.7719 1.5112 Frc consts -- 1.5716 2.3943 2.0487 IR Inten -- 20.6492 90.1145 1.3668 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 13 -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 0.01 0.02 -0.01 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 -0.06 0.12 -0.02 -0.00 0.01 -0.01 6 6 -0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 7 1 0.01 0.01 -0.00 0.02 0.08 -0.02 0.00 0.01 -0.00 8 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.05 0.01 -0.01 0.01 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.03 -0.02 0.01 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 0.11 -0.02 -0.01 0.02 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.00 14 1 0.00 -0.00 0.00 0.08 -0.13 0.02 0.01 -0.02 0.00 15 6 0.00 -0.00 0.00 0.03 0.02 -0.01 0.00 -0.00 0.00 16 1 0.00 0.01 -0.00 -0.04 -0.13 0.02 0.00 -0.00 0.00 17 6 -0.00 0.01 -0.00 0.01 -0.07 0.01 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.05 0.01 0.01 -0.00 0.00 -0.00 19 6 -0.02 -0.04 -0.01 -0.02 -0.02 0.00 -0.00 -0.01 -0.01 20 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 21 6 -0.00 0.02 0.02 -0.00 0.01 0.00 -0.01 0.01 0.01 22 1 -0.18 -0.23 -0.02 -0.05 -0.07 0.02 -0.05 -0.08 0.07 23 1 0.17 -0.24 -0.17 0.06 -0.08 -0.06 0.06 -0.10 -0.15 24 1 0.05 0.17 -0.09 0.03 0.05 -0.03 0.13 0.07 -0.06 25 6 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 26 1 -0.11 0.02 -0.01 0.04 0.05 -0.03 0.11 0.31 -0.15 27 1 0.07 -0.09 0.19 -0.00 -0.00 -0.07 0.08 -0.13 -0.18 28 1 0.17 0.11 0.06 -0.03 0.01 0.03 -0.00 0.18 0.22 29 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.01 0.00 30 1 -0.15 0.11 0.23 -0.08 0.07 0.14 0.04 0.09 0.15 31 1 -0.02 -0.18 0.13 -0.01 -0.10 0.08 -0.07 -0.07 -0.13 32 1 0.05 0.17 -0.05 0.03 0.10 -0.03 -0.14 0.18 -0.02 33 6 0.01 -0.02 0.01 0.03 0.00 -0.01 -0.05 0.03 -0.01 34 6 -0.01 0.02 -0.01 -0.04 0.03 -0.01 0.00 -0.07 0.05 35 6 -0.02 -0.02 0.02 -0.01 -0.03 0.02 0.05 0.03 -0.03 36 1 -0.01 0.09 -0.06 0.01 0.13 -0.09 0.04 -0.15 0.10 37 6 0.03 -0.01 0.00 0.03 -0.00 -0.00 -0.07 0.05 -0.02 38 1 -0.09 0.07 -0.03 -0.07 0.07 -0.03 0.25 -0.17 0.06 39 6 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.03 -0.05 0.04 40 1 -0.05 0.01 0.01 0.00 0.03 -0.02 0.20 0.01 -0.05 41 6 -0.02 -0.01 0.01 -0.01 -0.04 0.03 0.07 0.02 -0.03 42 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.00 43 1 0.01 0.00 -0.14 0.00 0.00 -0.06 0.09 -0.02 -0.19 44 1 0.02 -0.02 0.08 0.03 -0.03 0.07 -0.01 -0.15 0.07 45 1 0.12 0.10 -0.02 0.08 0.03 -0.01 0.09 0.14 -0.04 46 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 47 1 -0.06 0.09 0.06 -0.06 0.18 0.08 0.04 -0.08 -0.05 48 1 0.07 -0.10 -0.09 0.15 -0.14 -0.07 -0.10 0.09 0.07 49 1 0.03 0.11 -0.14 -0.01 0.15 -0.20 -0.02 -0.09 0.12 50 6 -0.00 0.01 0.02 -0.01 -0.07 -0.11 -0.02 0.03 -0.01 51 53 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 52 53 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 54 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 55 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 7 0.03 0.04 -0.01 0.01 0.02 0.00 0.02 0.01 0.00 57 7 0.00 -0.02 -0.01 -0.02 0.10 0.05 0.00 -0.00 0.00 58 7 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.02 -0.00 59 6 -0.01 -0.00 -0.00 0.02 -0.00 0.03 0.01 -0.00 0.01 60 1 0.02 -0.05 -0.04 -0.14 0.18 0.09 0.02 -0.01 0.01 61 1 0.01 0.01 0.06 0.01 0.05 -0.22 -0.02 -0.06 -0.01 62 1 0.06 0.02 -0.05 -0.14 -0.09 0.18 -0.07 0.03 -0.04 63 6 0.00 -0.01 -0.00 -0.02 0.02 0.03 -0.00 -0.02 0.01 64 6 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.02 -0.03 65 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 66 6 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.03 67 1 0.02 -0.01 -0.04 -0.01 0.02 0.01 0.05 -0.04 -0.11 68 6 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 0.01 69 1 0.02 0.02 -0.03 0.00 0.02 -0.00 0.04 0.04 -0.07 70 6 0.00 0.00 -0.01 -0.00 -0.03 -0.00 0.01 0.00 -0.02 71 1 0.00 -0.01 -0.01 0.00 0.10 0.02 0.01 -0.01 -0.02 72 6 -0.01 0.01 0.00 0.02 0.02 -0.01 -0.01 0.02 0.03 73 6 -0.02 -0.01 -0.02 0.01 0.01 0.03 -0.01 0.00 0.01 74 1 -0.14 -0.08 0.05 0.23 -0.05 -0.21 0.12 -0.11 -0.18 75 1 0.13 0.14 0.27 -0.16 -0.02 -0.34 -0.04 0.12 -0.13 76 1 0.30 -0.00 -0.05 -0.18 -0.11 0.14 0.06 -0.14 0.11 77 1 -0.13 0.07 0.06 0.03 -0.03 -0.13 0.01 -0.01 0.06 78 1 -0.14 -0.13 -0.03 0.09 0.07 0.10 -0.02 -0.00 -0.04 79 1 0.07 -0.04 -0.05 -0.04 0.14 0.03 0.00 -0.07 0.00 181 182 183 A A A Frequencies -- 1517.3174 1521.3209 1523.4949 Red. masses -- 1.4902 1.7649 1.3258 Frc consts -- 2.0214 2.4067 1.8131 IR Inten -- 45.6873 39.3031 56.2897 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 13 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 4 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 5 1 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.00 6 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 7 1 -0.02 -0.03 0.01 0.00 -0.00 0.00 0.03 0.06 -0.02 8 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 9 1 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.01 10 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 11 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 12 1 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.04 -0.01 -0.00 13 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 14 1 -0.01 0.03 -0.00 -0.01 0.01 -0.00 0.03 -0.05 0.01 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 16 1 0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.05 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.05 -0.02 20 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 21 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 22 1 -0.05 -0.07 0.05 0.02 0.02 0.03 -0.01 0.01 -0.09 23 1 0.05 -0.09 -0.10 -0.01 0.01 -0.03 -0.02 0.02 0.03 24 1 0.08 0.05 -0.04 0.04 0.00 -0.01 -0.08 0.04 -0.00 25 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.03 26 1 0.08 0.17 -0.09 -0.02 -0.01 0.00 -0.25 -0.31 0.16 27 1 0.03 -0.06 -0.13 0.01 -0.01 0.04 0.01 0.01 0.45 28 1 -0.03 0.09 0.12 0.03 0.01 0.00 0.23 -0.06 -0.17 29 6 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 30 1 -0.01 0.06 0.11 -0.01 -0.04 -0.08 -0.08 -0.12 -0.20 31 1 -0.03 -0.06 -0.02 0.02 0.03 0.02 0.09 0.06 0.17 32 1 -0.04 0.11 -0.02 0.03 -0.08 0.02 0.18 -0.26 0.04 33 6 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.05 -0.01 0.01 34 6 -0.01 -0.02 0.02 0.01 -0.00 0.00 0.01 -0.04 0.03 35 6 0.02 0.00 -0.01 -0.00 0.01 -0.00 0.02 0.02 -0.02 36 1 0.02 -0.03 0.02 -0.00 -0.02 0.01 0.02 -0.08 0.06 37 6 -0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.01 38 1 0.10 -0.06 0.02 0.00 -0.01 0.00 0.12 -0.08 0.03 39 6 -0.02 -0.02 0.02 0.00 -0.00 0.00 -0.02 -0.03 0.02 40 1 0.10 0.01 -0.03 -0.01 -0.01 0.01 0.09 0.00 -0.02 41 6 0.03 -0.00 -0.01 -0.00 0.01 -0.01 0.04 0.02 -0.02 42 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 43 1 0.05 -0.01 -0.10 -0.01 0.00 0.02 0.01 0.02 -0.26 44 1 0.00 -0.09 0.05 -0.00 0.01 -0.02 0.02 -0.06 0.13 45 1 0.06 0.07 -0.02 -0.02 -0.01 0.00 0.20 0.19 -0.05 46 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 47 1 0.02 0.03 -0.00 0.06 0.00 -0.03 0.04 -0.08 -0.04 48 1 0.01 0.00 0.04 -0.00 0.05 0.10 -0.08 0.08 0.06 49 1 -0.02 -0.00 -0.00 -0.04 -0.06 0.06 -0.01 -0.08 0.10 50 6 0.03 -0.08 0.00 0.01 0.00 0.04 -0.00 -0.02 -0.03 51 53 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 53 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 53 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 55 7 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 56 7 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.05 -0.01 57 7 -0.01 0.03 0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.01 58 7 -0.02 0.04 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 59 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 60 1 -0.05 0.05 -0.01 -0.00 -0.01 -0.02 -0.02 0.03 0.01 61 1 0.03 0.11 -0.02 0.01 0.03 0.04 0.00 0.01 -0.04 62 1 0.10 -0.07 0.10 0.05 0.00 -0.02 -0.01 -0.02 0.03 63 6 0.01 0.05 -0.01 -0.04 0.00 0.07 0.00 0.01 -0.00 64 6 -0.03 -0.04 0.06 0.02 -0.09 -0.06 -0.01 -0.00 0.01 65 6 0.00 -0.01 -0.01 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 66 6 0.03 -0.04 -0.06 0.01 0.07 -0.01 0.00 -0.01 -0.00 67 1 -0.11 0.10 0.23 0.03 0.07 -0.05 -0.01 0.01 0.03 68 6 0.01 0.05 -0.01 -0.06 -0.04 0.09 0.01 0.01 -0.01 69 1 -0.08 -0.08 0.14 0.15 0.25 -0.23 -0.02 -0.02 0.03 70 6 -0.02 -0.01 0.03 0.02 -0.09 -0.05 -0.00 0.00 0.01 71 1 -0.02 0.03 0.05 0.04 0.38 0.02 -0.00 -0.01 0.01 72 6 0.03 -0.05 -0.06 0.03 0.10 -0.04 0.00 -0.01 -0.00 73 6 0.02 -0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 74 1 -0.23 0.23 0.34 -0.09 -0.09 0.02 0.00 0.02 0.01 75 1 0.07 -0.26 0.23 0.07 0.06 0.17 -0.01 -0.02 -0.01 76 1 -0.15 0.27 -0.21 0.18 -0.02 -0.02 -0.03 0.02 -0.01 77 1 0.03 -0.02 -0.16 0.06 -0.06 -0.35 0.02 -0.01 -0.00 78 1 0.10 0.07 0.11 0.23 0.16 0.31 0.02 0.02 -0.00 79 1 -0.04 0.16 0.02 -0.12 0.40 0.09 -0.01 0.00 0.01 184 185 186 A A A Frequencies -- 1526.9038 1530.0813 1545.7034 Red. masses -- 1.0618 1.8813 1.2723 Frc consts -- 1.4585 2.5950 1.7910 IR Inten -- 18.7757 164.2379 75.1283 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 13 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 0.01 -0.01 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.00 5 1 -0.00 0.00 -0.01 -0.01 0.04 -0.01 -0.01 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.01 0.03 -0.01 7 1 0.00 0.00 0.00 0.03 0.06 -0.01 -0.03 -0.06 0.02 8 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 9 1 0.00 -0.00 -0.00 0.02 0.02 -0.01 -0.03 -0.02 0.01 10 6 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.02 0.00 0.00 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 12 1 -0.01 0.00 0.00 0.05 -0.01 -0.00 -0.04 0.01 0.00 13 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 14 1 -0.00 0.00 -0.00 0.04 -0.06 0.01 -0.04 0.06 -0.01 15 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.02 -0.00 16 1 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.01 17 6 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.01 0.01 0.00 -0.04 -0.07 -0.03 0.02 0.04 0.04 20 6 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.05 21 6 -0.04 -0.01 0.00 -0.01 -0.02 -0.00 0.00 -0.02 -0.02 22 1 0.15 0.12 0.37 0.16 0.19 0.08 0.23 0.30 0.05 23 1 -0.07 0.01 -0.35 -0.13 0.15 -0.03 -0.21 0.30 0.20 24 1 0.51 -0.02 -0.08 0.12 -0.07 0.01 -0.03 -0.27 0.13 25 6 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.02 26 1 -0.03 0.15 -0.08 0.03 0.16 -0.08 -0.21 0.08 -0.03 27 1 0.07 -0.10 0.03 0.08 -0.12 -0.04 0.11 -0.13 0.25 28 1 0.08 0.14 0.14 0.09 0.12 0.11 0.22 0.17 0.11 29 6 -0.01 0.03 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.02 30 1 -0.02 -0.17 -0.30 -0.18 0.10 0.21 -0.19 0.13 0.26 31 1 0.09 0.13 0.09 -0.02 -0.19 0.16 -0.02 -0.22 0.19 32 1 0.12 -0.33 0.07 0.08 0.15 -0.05 0.12 0.21 -0.08 33 6 0.01 0.00 -0.00 -0.07 -0.09 0.07 0.02 0.03 -0.02 34 6 -0.00 0.01 -0.00 0.10 0.00 -0.02 -0.02 -0.00 0.00 35 6 -0.00 -0.01 0.01 -0.03 0.05 -0.02 0.01 -0.01 0.01 36 1 -0.00 0.03 -0.02 -0.06 -0.16 0.12 0.01 0.04 -0.03 37 6 0.01 -0.00 -0.00 0.00 -0.04 0.03 -0.00 0.01 -0.01 38 1 -0.02 0.02 -0.01 -0.10 0.02 0.01 0.03 -0.01 -0.00 39 6 -0.00 0.00 -0.00 0.05 0.01 -0.02 -0.01 -0.01 0.01 40 1 -0.00 0.01 -0.00 -0.22 -0.08 0.10 0.06 0.02 -0.02 41 6 -0.00 -0.00 0.01 -0.06 0.07 -0.03 0.01 -0.01 0.01 42 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 -0.01 -0.02 -0.02 0.25 -0.01 0.01 -0.08 44 1 0.00 -0.00 0.00 -0.07 0.15 -0.23 0.02 -0.03 0.06 45 1 0.01 0.01 -0.00 -0.23 -0.15 0.05 0.07 0.05 -0.02 46 6 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 47 1 -0.07 -0.02 0.03 0.06 -0.24 -0.08 -0.02 0.00 0.01 48 1 0.02 -0.09 -0.14 -0.17 0.11 -0.00 0.02 -0.03 -0.03 49 1 0.08 0.09 -0.09 0.09 -0.13 0.19 0.01 0.02 -0.02 50 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 0.02 -0.03 0.03 51 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 53 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 53 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 53 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 55 7 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 56 7 -0.01 -0.01 0.00 0.07 0.09 -0.02 -0.03 -0.04 0.00 57 7 -0.00 -0.00 0.00 -0.00 0.03 0.02 -0.00 -0.01 -0.01 58 7 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.00 59 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 60 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 0.00 61 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.05 -0.01 62 1 0.00 -0.00 0.00 -0.02 0.00 0.01 0.03 -0.03 0.04 63 6 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.02 -0.01 64 6 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 65 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 67 1 0.00 -0.01 -0.00 -0.02 0.01 0.03 0.01 -0.01 -0.02 68 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 69 1 -0.00 -0.01 0.01 -0.02 -0.02 0.03 0.01 0.01 -0.01 70 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 71 1 -0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 72 6 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 73 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 74 1 0.00 0.00 -0.00 -0.02 0.02 0.03 0.03 -0.01 -0.03 75 1 -0.00 0.00 -0.01 0.00 -0.03 0.02 -0.01 0.03 -0.04 76 1 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.03 0.02 77 1 -0.03 0.02 0.02 0.01 -0.01 -0.01 0.02 -0.01 0.00 78 1 -0.04 -0.03 -0.02 0.02 0.01 0.00 0.01 0.02 -0.00 79 1 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 -0.00 0.01 187 188 189 A A A Frequencies -- 1551.2307 1568.8688 1626.3148 Red. masses -- 3.3092 4.3991 6.4134 Frc consts -- 4.6916 6.3795 9.9942 IR Inten -- 325.4754 25.6941 22.0477 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 3 6 0.04 0.02 -0.01 0.08 0.11 -0.03 0.13 -0.17 0.02 4 6 -0.01 -0.03 0.01 0.03 -0.20 0.04 -0.15 0.27 -0.04 5 1 -0.04 0.01 0.00 -0.23 0.23 -0.02 0.22 -0.37 0.05 6 6 0.02 0.04 -0.01 0.07 0.22 -0.05 -0.00 -0.19 0.04 7 1 -0.06 -0.09 0.02 -0.23 -0.29 0.08 0.15 0.07 -0.03 8 6 0.01 -0.02 0.00 0.03 -0.09 0.02 -0.03 0.09 -0.01 9 1 -0.08 -0.02 0.01 -0.23 -0.10 0.04 0.06 0.09 -0.02 10 6 -0.04 -0.02 0.01 -0.10 0.01 0.01 0.01 -0.20 0.04 11 6 0.01 0.04 -0.01 0.01 0.08 -0.02 0.01 0.09 -0.02 12 1 -0.09 0.04 0.00 -0.21 0.08 0.00 -0.05 0.09 -0.01 13 6 0.03 -0.08 0.01 0.08 -0.20 0.03 0.03 -0.20 0.04 14 1 -0.10 0.12 -0.01 -0.23 0.27 -0.03 -0.16 0.09 -0.00 15 6 0.01 0.06 -0.01 0.00 0.17 -0.03 0.14 0.29 -0.07 16 1 -0.05 -0.04 0.02 -0.20 -0.20 0.06 -0.22 -0.40 0.10 17 6 0.00 0.00 0.01 0.09 -0.10 0.00 -0.10 -0.20 0.04 18 6 -0.03 0.01 0.00 -0.15 -0.01 0.02 -0.02 0.20 -0.04 19 6 -0.04 -0.06 -0.02 -0.03 -0.04 -0.01 0.01 0.01 -0.01 20 6 0.01 0.02 0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.09 -0.12 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 23 1 0.08 -0.12 -0.10 0.02 -0.04 -0.03 -0.00 0.00 0.00 24 1 0.02 0.13 -0.07 0.00 0.05 -0.03 0.00 -0.01 0.00 25 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.10 -0.03 0.01 0.04 -0.03 0.01 -0.00 0.02 -0.01 27 1 -0.04 0.04 -0.11 -0.02 0.02 -0.03 0.00 -0.00 -0.01 28 1 -0.08 -0.06 -0.04 -0.03 -0.03 -0.03 -0.00 0.01 0.01 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.04 -0.04 -0.08 0.03 -0.03 -0.05 0.00 0.02 0.03 31 1 0.01 0.06 -0.03 0.00 0.04 -0.03 -0.01 -0.01 -0.01 32 1 -0.01 -0.08 0.02 -0.02 -0.04 0.02 -0.01 0.03 -0.01 33 6 -0.03 -0.03 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.00 34 6 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 35 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 36 1 -0.01 -0.04 0.03 -0.00 -0.02 0.01 -0.00 0.00 -0.00 37 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 -0.02 0.00 0.00 -0.01 -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 1 -0.05 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.00 41 6 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 42 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 1 0.00 -0.01 0.04 -0.00 -0.00 0.01 0.01 -0.00 0.00 44 1 -0.01 0.02 -0.04 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 45 1 -0.04 -0.02 0.01 -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 1 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 48 1 -0.02 0.02 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 49 1 0.02 -0.02 0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 50 6 0.14 -0.20 0.13 -0.06 0.11 -0.03 -0.02 0.04 -0.01 51 53 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 52 53 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 53 53 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 55 7 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.02 0.00 56 7 0.05 0.06 -0.01 0.03 0.04 -0.01 -0.01 -0.01 0.01 57 7 -0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.02 -0.00 58 7 -0.10 0.21 0.00 0.05 -0.10 -0.01 0.02 -0.04 -0.00 59 6 -0.03 0.01 -0.06 0.01 -0.01 0.02 0.00 -0.00 0.00 60 1 -0.22 0.23 0.03 0.10 -0.09 -0.00 0.04 -0.04 -0.01 61 1 0.09 0.33 -0.12 -0.04 -0.14 0.05 -0.01 -0.05 0.03 62 1 0.18 -0.21 0.27 -0.09 0.09 -0.13 -0.02 0.04 -0.05 63 6 0.03 -0.11 -0.05 -0.01 0.04 0.03 -0.00 0.02 0.00 64 6 0.02 0.04 -0.04 -0.01 -0.01 0.01 -0.00 -0.01 0.00 65 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 66 6 -0.01 0.01 0.03 0.00 -0.00 -0.01 0.00 0.00 -0.01 67 1 0.05 -0.05 -0.11 -0.01 0.01 0.03 -0.00 0.01 0.01 68 6 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 69 1 0.03 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.01 -0.01 70 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 71 1 0.01 -0.06 -0.03 -0.00 0.02 0.01 0.00 -0.00 -0.00 72 6 -0.03 0.02 0.06 0.01 -0.01 -0.02 -0.00 -0.00 0.00 73 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 74 1 0.18 -0.06 -0.19 -0.05 0.01 0.05 -0.01 -0.00 0.00 75 1 -0.07 0.14 -0.20 0.02 -0.05 0.05 0.00 -0.01 0.00 76 1 -0.01 -0.14 0.12 0.00 0.04 -0.03 -0.00 -0.00 0.00 77 1 0.06 -0.03 0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.01 78 1 0.04 0.05 -0.03 -0.01 -0.02 0.01 -0.00 -0.00 0.00 79 1 -0.03 -0.05 0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 190 191 192 A A A Frequencies -- 1643.3010 1645.0853 1649.4691 Red. masses -- 6.6955 6.7465 5.5094 Frc consts -- 10.6530 10.7574 8.8316 IR Inten -- 1.9884 2.7609 0.0785 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 13 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 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 10 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 14 1 -0.00 0.01 -0.00 0.00 -0.01 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 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 23 1 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.01 24 1 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 27 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.02 28 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 1 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 0.00 -0.00 33 6 -0.02 0.02 -0.01 -0.26 0.19 -0.08 0.08 0.07 -0.06 34 6 0.02 -0.01 0.00 0.20 -0.11 0.04 -0.16 -0.17 0.15 35 6 -0.01 0.02 -0.01 -0.12 0.20 -0.12 0.08 0.25 -0.19 36 1 -0.02 -0.01 0.01 -0.16 -0.17 0.16 0.03 -0.38 0.26 37 6 0.03 -0.02 0.01 0.32 -0.22 0.08 -0.11 -0.09 0.09 38 1 -0.04 0.03 -0.01 -0.38 0.25 -0.08 -0.08 -0.14 0.11 39 6 -0.03 0.00 0.00 -0.24 0.06 0.01 0.27 0.12 -0.14 40 1 0.02 0.02 -0.02 0.14 0.19 -0.16 -0.43 -0.10 0.17 41 6 0.02 -0.02 0.01 0.17 -0.18 0.08 -0.15 -0.16 0.14 42 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.00 0.02 -0.02 43 1 0.01 -0.00 0.01 0.05 -0.03 0.03 -0.03 0.05 -0.16 44 1 -0.00 0.00 -0.01 -0.05 0.04 -0.08 0.04 -0.12 0.12 45 1 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.06 0.11 -0.04 46 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.02 0.01 -0.01 47 1 -0.01 0.01 0.00 -0.08 0.14 0.05 -0.07 0.05 0.04 48 1 0.01 -0.00 0.01 0.15 -0.10 0.01 0.13 -0.07 -0.04 49 1 -0.02 0.00 -0.00 -0.08 0.07 -0.10 -0.02 0.04 -0.06 50 6 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 51 53 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 53 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 56 7 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 57 7 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 7 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 60 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 61 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 62 1 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 6 -0.14 -0.16 0.24 0.01 0.01 -0.02 -0.00 -0.01 0.00 64 6 0.10 0.10 -0.19 -0.01 -0.01 0.02 -0.00 0.01 0.00 65 6 -0.02 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 6 -0.15 0.01 0.28 0.02 -0.00 -0.03 0.00 -0.01 -0.00 67 1 0.10 -0.26 -0.26 -0.01 0.03 0.03 -0.01 0.00 0.01 68 6 0.18 0.19 -0.28 -0.02 -0.02 0.03 0.00 0.01 -0.00 69 1 -0.19 -0.30 0.27 0.02 0.03 -0.02 -0.01 0.00 0.01 70 6 -0.08 -0.14 0.11 0.01 0.01 -0.01 -0.00 -0.01 -0.00 71 1 -0.08 0.09 0.16 0.01 -0.00 -0.01 0.00 0.02 0.00 72 6 0.14 0.05 -0.22 -0.01 -0.00 0.02 0.00 0.01 0.00 73 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 -0.10 -0.00 0.09 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 75 1 0.02 -0.12 0.14 -0.00 0.01 -0.01 0.00 0.00 0.00 76 1 0.08 0.13 -0.11 -0.01 -0.01 0.01 0.00 -0.00 0.00 77 1 0.03 -0.03 0.07 -0.01 0.01 -0.00 0.00 -0.00 0.00 78 1 0.03 0.05 -0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.01 79 1 -0.03 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 193 194 195 A A A Frequencies -- 1652.1003 1656.1343 1669.9133 Red. masses -- 5.5850 5.2565 6.1484 Frc consts -- 8.9814 8.4945 10.1019 IR Inten -- 0.4965 13.9834 2.0047 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 13 -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 -0.12 0.03 0.01 -0.17 0.05 0.01 4 6 0.00 -0.00 0.00 0.12 -0.02 -0.01 0.13 -0.10 0.01 5 1 -0.00 0.00 -0.00 -0.04 0.27 -0.05 -0.06 0.25 -0.05 6 6 -0.00 -0.00 0.00 -0.23 -0.17 0.06 -0.16 -0.05 0.03 7 1 -0.00 0.00 -0.00 0.03 0.35 -0.07 -0.04 0.19 -0.03 8 6 0.00 0.00 -0.00 0.28 0.09 -0.05 0.26 0.02 -0.03 9 1 -0.00 0.00 0.00 -0.32 0.14 0.01 -0.36 0.05 0.03 10 6 0.00 0.00 -0.00 -0.01 -0.05 0.01 -0.27 -0.01 0.03 11 6 -0.00 0.00 0.00 -0.26 0.09 0.01 0.29 -0.02 -0.03 12 1 0.00 0.00 -0.00 0.28 0.14 -0.06 -0.38 -0.07 0.06 13 6 0.00 -0.00 -0.00 0.23 -0.15 0.01 -0.18 0.05 0.01 14 1 0.00 0.00 -0.00 -0.06 0.33 -0.06 -0.03 -0.22 0.04 15 6 -0.00 -0.00 0.00 -0.11 -0.02 0.02 0.14 0.11 -0.04 16 1 0.00 0.00 -0.00 0.02 0.25 -0.05 -0.05 -0.28 0.06 17 6 0.00 -0.00 0.00 0.11 0.04 -0.02 -0.19 -0.07 0.03 18 6 -0.00 0.00 0.00 0.01 0.06 -0.01 0.20 0.00 -0.02 19 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.01 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 31 1 -0.00 -0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 6 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 39 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 41 6 -0.00 -0.01 0.01 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 -0.00 43 1 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 45 1 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 1 -0.00 0.01 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 6 0.02 -0.04 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 51 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 52 53 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 53 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 53 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 55 7 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 56 7 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 57 7 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 0.01 0.00 58 7 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 60 1 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 61 1 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 62 1 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 63 6 0.00 0.14 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 64 6 0.04 -0.26 -0.13 -0.00 0.00 0.00 0.00 0.00 -0.00 65 6 -0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 6 -0.09 0.19 0.20 0.00 -0.00 -0.01 -0.00 0.00 0.00 67 1 0.18 -0.07 -0.37 -0.00 0.00 0.01 0.00 -0.00 -0.00 68 6 -0.01 -0.19 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 0.10 -0.07 -0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 6 0.01 0.35 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 71 1 -0.03 -0.48 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 72 6 0.03 -0.22 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.00 73 6 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 74 1 -0.02 0.05 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 1 -0.01 -0.09 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 1 -0.01 0.10 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 1 0.03 -0.01 -0.18 -0.00 0.00 0.00 0.00 -0.00 0.00 78 1 0.02 -0.00 0.18 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 -0.05 0.10 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3051.0480 3051.5234 3058.2574 Red. masses -- 1.0423 1.0449 1.0398 Frc consts -- 5.7167 5.7326 5.7297 IR Inten -- 30.0586 3.7402 11.7935 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 13 -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 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.07 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.04 0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.04 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 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 -0.01 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 -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 -0.03 0.02 -0.04 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.35 -0.05 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.48 -0.06 -0.18 45 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.17 0.72 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.01 0.00 -0.02 -0.01 0.01 -0.03 0.01 -0.01 0.02 48 1 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 49 1 -0.00 0.02 0.01 -0.00 0.03 0.02 0.00 -0.02 -0.02 50 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 53 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 52 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 53 53 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 56 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 57 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 59 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 1 0.03 0.04 -0.02 -0.02 -0.02 0.01 0.00 0.00 -0.00 61 1 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 62 1 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 63 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 65 6 -0.01 0.01 -0.03 -0.01 0.01 -0.05 -0.00 0.00 -0.00 66 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 69 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 71 1 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 72 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 73 6 -0.00 0.04 -0.03 0.00 -0.02 0.02 0.00 0.00 -0.00 74 1 0.41 -0.29 0.48 -0.22 0.16 -0.26 0.00 -0.00 0.00 75 1 -0.36 0.06 0.15 0.19 -0.03 -0.08 -0.00 0.00 0.00 76 1 -0.04 -0.22 -0.28 0.02 0.12 0.15 -0.00 -0.00 -0.00 77 1 -0.10 -0.19 0.00 -0.18 -0.36 0.01 -0.00 -0.00 0.00 78 1 -0.10 0.10 0.02 -0.18 0.18 0.04 -0.00 0.00 0.00 79 1 0.27 0.02 0.28 0.51 0.04 0.53 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3062.2934 3063.9079 3073.1679 Red. masses -- 1.0413 1.0377 1.0419 Frc consts -- 5.7532 5.7394 5.7976 IR Inten -- 12.6952 18.4367 5.3881 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 13 -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 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 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0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 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 0.01 0.00 -0.00 -0.00 43 1 0.01 0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 44 1 -0.02 0.00 0.01 -0.06 0.01 0.02 -0.00 0.00 0.00 45 1 -0.00 -0.01 -0.03 -0.00 -0.02 -0.09 0.00 0.00 0.00 46 6 -0.04 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.26 -0.13 0.57 -0.00 0.00 -0.01 -0.00 0.00 -0.01 48 1 0.15 0.26 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 0.08 -0.54 -0.43 -0.00 0.01 0.01 -0.00 0.01 0.01 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 53 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 53 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 54 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 55 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 56 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 57 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 63 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 65 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 66 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 69 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 71 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 72 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 73 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 76 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 1 -0.01 -0.02 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 0.04 0.00 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 202 203 204 A A A Frequencies -- 3075.7492 3080.3678 3113.0272 Red. masses -- 1.0383 1.0416 1.0960 Frc consts -- 5.7874 5.8232 6.2578 IR Inten -- 2.7144 31.3858 14.1893 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 13 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.01 0.00 -0.04 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.26 -0.18 -0.07 0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.23 -0.18 0.02 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.10 0.31 0.55 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 1 0.00 0.00 0.00 0.01 0.04 0.09 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.06 -0.05 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 -0.02 0.06 -0.06 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.05 0.22 -0.14 -0.00 0.00 -0.00 31 1 -0.00 0.00 0.00 0.27 -0.14 -0.12 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.06 0.10 0.43 -0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 6 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -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 -0.01 -0.01 0.00 -0.00 -0.00 50 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 51 53 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 53 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 53 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54 53 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 55 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 57 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 58 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 6 -0.01 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 60 1 -0.41 -0.49 0.35 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 0.50 -0.21 -0.07 -0.00 0.00 0.00 0.04 -0.02 -0.00 62 1 0.02 0.34 0.21 -0.00 -0.00 -0.00 0.00 0.01 0.01 63 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 64 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 66 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 67 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 71 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 72 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 73 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.01 -0.03 74 1 0.02 -0.02 0.03 -0.00 0.00 -0.00 0.32 -0.24 0.40 75 1 -0.05 0.01 0.02 -0.00 0.00 0.00 0.68 -0.10 -0.32 76 1 -0.00 -0.02 -0.03 -0.00 0.00 0.00 0.01 0.20 0.24 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 -0.00 205 206 207 A A A Frequencies -- 3117.3896 3118.9144 3119.8551 Red. masses -- 1.0974 1.0983 1.0971 Frc consts -- 6.2836 6.2949 6.2916 IR Inten -- 7.8149 16.8640 13.5630 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 13 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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.01 -0.01 0.00 0.01 0.01 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.04 27 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.02 -0.00 28 1 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 1 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 -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 0.02 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 41 6 -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 0.01 0.03 -0.05 -0.07 43 1 0.00 0.01 0.00 -0.02 -0.04 -0.00 0.23 0.38 0.02 44 1 -0.01 0.00 0.00 0.05 -0.01 -0.02 -0.56 0.06 0.20 45 1 0.00 0.00 0.01 -0.00 -0.01 -0.06 0.04 0.13 0.63 46 6 0.01 0.02 0.05 -0.01 -0.03 -0.06 -0.00 -0.00 -0.01 47 1 -0.20 0.11 -0.42 0.22 -0.13 0.47 0.02 -0.01 0.05 48 1 -0.01 -0.02 0.03 0.01 0.02 -0.03 0.00 0.00 -0.00 49 1 0.06 -0.35 -0.26 -0.06 0.41 0.31 -0.01 0.04 0.03 50 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 51 53 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 52 53 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 53 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 53 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 55 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 56 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 58 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 63 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.05 -0.03 -0.02 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 66 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 68 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 71 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 72 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 73 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.26 0.55 -0.03 0.23 0.49 -0.03 0.02 0.04 -0.00 78 1 0.13 -0.15 -0.04 0.10 -0.12 -0.04 0.01 -0.01 -0.00 79 1 0.26 0.01 0.28 0.23 0.01 0.24 0.02 0.00 0.02 208 209 210 A A A Frequencies -- 3135.4387 3139.0157 3145.1220 Red. masses -- 1.0986 1.0980 1.0979 Frc consts -- 6.3631 6.3741 6.3986 IR Inten -- 12.8353 6.8670 16.0335 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 13 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 22 1 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.12 -0.08 -0.03 23 1 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.10 -0.07 0.01 24 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.07 25 6 -0.04 -0.01 -0.08 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 0.07 0.27 0.59 0.00 0.00 0.00 0.00 0.02 0.04 27 1 0.36 0.30 -0.03 0.00 0.00 -0.00 0.06 0.05 -0.00 28 1 0.10 -0.42 0.37 0.00 -0.00 0.00 -0.00 0.01 -0.02 29 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.08 30 1 -0.01 0.04 -0.02 -0.00 0.00 -0.00 0.07 -0.31 0.17 31 1 0.05 -0.03 -0.02 -0.00 0.00 0.00 -0.54 0.27 0.21 32 1 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.09 0.13 0.58 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 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 0.00 -0.00 -0.00 -0.01 0.00 0.00 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 -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 -0.01 -0.01 0.00 43 1 0.04 0.08 0.01 0.00 0.00 0.00 0.06 0.11 0.01 44 1 0.11 -0.02 -0.04 0.00 -0.00 -0.00 0.09 -0.01 -0.03 45 1 -0.00 -0.01 -0.02 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 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 49 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 51 53 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 53 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 53 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 56 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 57 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 59 6 0.00 0.00 -0.00 -0.08 -0.02 0.02 -0.00 -0.00 0.00 60 1 -0.00 -0.00 0.00 0.34 0.43 -0.30 0.00 0.00 -0.00 61 1 -0.00 0.00 0.00 0.68 -0.31 -0.08 0.01 -0.00 -0.00 62 1 0.00 -0.00 -0.00 -0.01 0.11 0.08 -0.00 0.00 0.00 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 65 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 66 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 67 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 69 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 71 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 72 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 73 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 74 1 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.01 -0.01 0.01 75 1 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.05 0.01 0.02 76 1 -0.00 0.00 0.00 -0.01 -0.05 -0.05 0.01 0.06 0.08 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 0.00 211 212 213 A A A Frequencies -- 3145.2656 3146.8271 3156.6267 Red. masses -- 1.1009 1.1010 1.0929 Frc consts -- 6.4168 6.4234 6.4159 IR Inten -- 7.7365 32.8390 12.0975 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 13 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 0.04 22 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.52 -0.35 -0.12 23 1 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.40 -0.28 0.05 24 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 -0.24 -0.45 25 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 26 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.08 -0.00 -0.02 -0.03 27 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.07 0.06 -0.00 28 1 0.00 -0.00 0.00 -0.04 0.14 -0.13 -0.02 0.09 -0.08 29 6 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 30 1 -0.01 0.04 -0.02 -0.01 0.05 -0.03 -0.01 0.07 -0.04 31 1 0.06 -0.03 -0.02 0.09 -0.05 -0.04 0.11 -0.05 -0.04 32 1 -0.01 -0.02 -0.07 -0.02 -0.02 -0.10 -0.02 -0.03 -0.14 33 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 -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 -0.04 0.01 0.00 -0.00 0.00 0.00 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 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 -0.07 -0.05 0.01 0.00 0.00 -0.00 43 1 -0.01 -0.02 -0.00 0.37 0.66 0.07 -0.02 -0.03 -0.00 44 1 -0.02 0.00 0.01 0.53 -0.08 -0.20 -0.02 0.00 0.01 45 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.03 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.02 49 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 53 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 52 53 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 53 53 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 54 53 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 55 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 56 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 57 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 58 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 60 1 0.03 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 66 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 67 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 69 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 70 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 1 0.02 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 73 6 0.02 -0.04 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 74 1 0.10 -0.08 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 1 -0.43 0.06 0.18 -0.01 0.00 0.00 -0.00 0.00 0.00 76 1 0.08 0.54 0.65 0.00 0.01 0.01 -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 -0.01 0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 214 215 216 A A A Frequencies -- 3163.6979 3173.3308 3178.0171 Red. masses -- 1.1027 1.0971 1.1003 Frc consts -- 6.5029 6.5092 6.5475 IR Inten -- 11.3010 11.6268 17.9969 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 13 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.04 0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.10 0.07 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 23 1 0.05 0.03 -0.01 0.03 0.02 -0.00 -0.04 -0.03 0.00 24 1 0.01 0.04 0.07 0.00 0.01 0.01 -0.00 -0.01 -0.01 25 6 -0.04 -0.08 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.58 0.47 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 28 1 -0.12 0.44 -0.41 -0.00 0.00 -0.00 -0.01 0.02 -0.02 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.06 0.02 30 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.12 0.60 -0.37 31 1 0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.38 0.19 0.17 32 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.06 33 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -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 0.00 -0.00 -0.00 -0.02 0.00 0.00 37 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.03 -0.02 39 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 40 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.06 0.03 41 6 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 1 -0.07 -0.12 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 -0.06 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.01 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 -0.01 -0.04 0.02 47 1 -0.00 0.00 -0.01 0.03 -0.01 0.06 -0.05 0.02 -0.10 48 1 0.01 0.02 -0.01 -0.13 -0.21 0.11 0.23 0.35 -0.18 49 1 -0.00 0.00 0.00 0.01 -0.05 -0.05 -0.01 0.07 0.06 50 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 53 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 53 53 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 56 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 6 -0.00 0.00 0.00 0.04 -0.07 -0.01 0.01 -0.01 -0.00 66 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 1 -0.00 -0.00 0.00 -0.02 -0.05 0.02 -0.00 -0.02 0.01 68 6 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 0.02 0.02 -0.00 0.01 0.01 70 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 71 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 72 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 73 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 74 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 76 1 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 0.16 0.30 -0.01 0.02 0.05 -0.00 78 1 0.00 -0.00 -0.00 -0.61 0.61 0.16 -0.10 0.10 0.03 79 1 0.00 0.00 0.00 -0.07 -0.02 -0.08 -0.01 -0.00 -0.01 217 218 219 A A A Frequencies -- 3178.2188 3180.1032 3180.8317 Red. masses -- 1.0971 1.0865 1.0867 Frc consts -- 6.5291 6.4738 6.4778 IR Inten -- 7.1379 2.3204 1.9395 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 13 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.06 -0.05 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 24 1 -0.00 -0.01 -0.02 -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 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.03 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.07 -0.36 0.22 0.00 -0.00 0.00 0.00 -0.01 0.00 31 1 0.23 -0.11 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.00 36 1 -0.05 0.01 0.00 -0.01 0.00 0.00 0.42 -0.06 -0.04 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 38 1 0.04 0.05 -0.04 0.01 0.01 -0.01 -0.29 -0.33 0.28 39 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.05 0.03 40 1 0.06 -0.11 0.06 0.01 -0.02 0.01 -0.31 0.57 -0.30 41 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 -0.02 -0.06 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 47 1 -0.09 0.03 -0.17 -0.00 0.00 -0.01 -0.03 0.01 -0.05 48 1 0.37 0.59 -0.30 0.01 0.02 -0.01 0.08 0.13 -0.07 49 1 -0.02 0.11 0.10 -0.00 0.00 0.00 -0.01 0.03 0.02 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 51 53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 53 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 53 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 60 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 65 6 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 66 6 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 67 1 -0.01 -0.03 0.01 0.09 0.33 -0.11 0.00 0.00 -0.00 68 6 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.00 0.00 0.00 69 1 -0.00 0.02 0.01 0.11 -0.40 -0.28 0.00 -0.01 -0.01 70 6 -0.00 -0.00 0.00 0.03 0.01 -0.06 0.00 0.00 -0.00 71 1 0.01 0.00 -0.02 -0.41 -0.09 0.66 -0.01 -0.00 0.02 72 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 75 1 0.00 0.00 -0.00 -0.03 0.00 0.01 -0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 77 1 0.04 0.07 -0.00 0.02 0.03 -0.00 0.01 0.01 -0.00 78 1 -0.15 0.16 0.04 -0.03 0.03 0.01 -0.02 0.02 0.01 79 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 220 221 222 A A A Frequencies -- 3188.5691 3188.6145 3189.4125 Red. masses -- 1.0907 1.0906 1.0876 Frc consts -- 6.5338 6.5330 6.5183 IR Inten -- 15.4038 16.9303 0.4252 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 13 -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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.23 0.13 -0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.01 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.53 0.10 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.01 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.69 -0.13 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.29 -0.18 0.07 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.04 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 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 1 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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 -0.06 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.73 -0.11 -0.07 -0.26 0.04 0.02 -0.00 0.00 0.00 37 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.09 -0.09 0.08 0.03 0.03 -0.03 0.00 0.00 -0.00 39 6 -0.02 0.04 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 40 1 0.24 -0.44 0.23 -0.08 0.16 -0.08 -0.00 0.00 -0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 45 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 48 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 -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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 51 53 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 53 53 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 53 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 55 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 59 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 60 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 63 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 66 6 -0.01 -0.02 0.01 -0.02 -0.06 0.02 -0.00 -0.00 0.00 67 1 0.07 0.25 -0.09 0.20 0.70 -0.24 0.00 0.00 -0.00 68 6 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 69 1 0.02 -0.06 -0.04 0.04 -0.17 -0.11 0.00 -0.00 -0.00 70 6 -0.01 -0.00 0.01 -0.02 -0.01 0.04 -0.00 -0.00 0.00 71 1 0.09 0.02 -0.15 0.26 0.06 -0.41 0.00 0.00 -0.00 72 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 73 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 74 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 1 0.01 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 76 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 77 1 0.01 0.01 -0.00 0.02 0.04 -0.00 0.00 0.00 -0.00 78 1 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 79 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 223 224 225 A A A Frequencies -- 3193.4338 3195.9278 3196.7834 Red. masses -- 1.0869 1.1031 1.1034 Frc consts -- 6.5306 6.6385 6.6435 IR Inten -- 2.9156 4.9920 0.6878 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 13 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 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.09 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.38 -0.21 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.06 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.01 0.64 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.04 0.48 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.28 -0.17 0.06 0.00 0.00 -0.00 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 1 0.09 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.09 -0.01 0.01 -0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 0.50 -0.36 -0.12 0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.61 0.46 -0.06 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.01 0.01 0.03 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 28 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -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 1 -0.00 0.00 -0.00 -0.00 0.01 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 6 -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 -0.01 0.00 0.00 -0.00 0.00 0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 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 -0.01 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.04 0.06 -0.03 0.00 -0.00 -0.00 49 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 50 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 51 53 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 53 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 53 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 55 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 57 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 58 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 59 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.09 -0.04 60 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.13 0.14 -0.11 61 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.32 0.12 0.04 62 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.76 0.49 63 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 67 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 69 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 73 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 74 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 75 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 1 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 0.00 226 227 228 A A A Frequencies -- 3206.8509 3207.0508 3208.4460 Red. masses -- 1.0970 1.0970 1.0927 Frc consts -- 6.6467 6.6477 6.6272 IR Inten -- 31.5603 31.2371 8.7364 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 13 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.07 0.02 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.28 -0.15 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.13 0.03 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.01 12 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.40 -0.07 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.01 14 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.55 0.33 -0.12 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.00 16 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.45 0.23 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.41 -0.06 -0.04 0.05 -0.01 -0.00 -0.00 0.00 0.00 37 6 -0.04 -0.05 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 38 1 0.45 0.52 -0.45 0.06 0.07 -0.06 -0.00 -0.00 0.00 39 6 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 -0.15 0.27 -0.14 -0.02 0.04 -0.02 0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 52 53 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 53 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 53 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 56 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 60 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 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 63 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 66 6 0.00 0.00 -0.00 -0.01 -0.04 0.01 0.00 0.00 -0.00 67 1 -0.01 -0.05 0.02 0.11 0.39 -0.14 -0.00 -0.01 0.00 68 6 -0.00 0.01 0.01 0.02 -0.06 -0.04 -0.00 0.00 0.00 69 1 0.02 -0.08 -0.06 -0.18 0.66 0.46 0.00 -0.01 -0.01 70 6 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 71 1 0.02 0.01 -0.04 -0.17 -0.04 0.28 0.00 0.00 -0.01 72 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 75 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 76 1 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 0.00 -0.00 -0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3209.9532 3221.0435 3225.4759 Red. masses -- 1.0932 1.0955 1.0942 Frc consts -- 6.6365 6.6965 6.7071 IR Inten -- 30.0306 6.0148 4.3735 Atom AN X Y Z X Y Z X Y Z 1 13 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 13 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 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.07 -0.04 0.01 5 1 -0.35 -0.19 0.06 0.02 0.01 -0.00 0.76 0.43 -0.14 6 6 -0.05 0.03 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 7 1 0.59 -0.32 0.01 -0.01 0.00 0.00 0.37 -0.21 0.00 8 6 0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 9 1 -0.01 -0.47 0.09 -0.00 0.02 -0.00 -0.00 -0.13 0.03 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 12 1 0.02 -0.22 0.04 -0.02 0.17 -0.03 0.00 -0.02 0.00 13 6 0.02 0.01 -0.00 -0.04 -0.03 0.01 0.00 0.00 -0.00 14 1 -0.18 -0.11 0.04 0.44 0.27 -0.10 -0.01 -0.01 0.00 15 6 -0.02 0.01 0.00 -0.06 0.03 0.00 0.00 -0.00 -0.00 16 1 0.19 -0.10 -0.00 0.73 -0.38 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 28 1 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.03 0.03 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 -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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 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 1 -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 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 51 53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 53 53 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 53 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 56 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 57 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 58 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 59 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 60 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 63 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 69 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 71 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 73 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 1 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 51 has atomic number 53 and mass 126.90040 Atom 52 has atomic number 53 and mass 126.90040 Atom 53 has atomic number 53 and mass 126.90040 Atom 54 has atomic number 53 and mass 126.90040 Atom 55 has atomic number 7 and mass 14.00307 Atom 56 has atomic number 7 and mass 14.00307 Atom 57 has atomic number 7 and mass 14.00307 Atom 58 has atomic number 7 and mass 14.00307 Atom 59 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 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 Molecular mass: 1049.85868 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99341 -0.01330 -0.11386 Y 0.01485 0.99981 0.01279 Z 0.11367 -0.01439 0.99341 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00261 0.00162 0.00158 Rotational constants (GHZ): 0.05448 0.03378 0.03298 Zero-point vibrational energy 1642107.4 (Joules/Mol) 392.47308 (Kcal/Mol) Warning -- explicit consideration of 79 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.57 24.61 34.90 41.08 49.24 (Kelvin) 53.40 58.99 64.80 71.75 77.86 83.25 89.29 96.75 100.24 113.95 114.62 119.70 125.74 143.06 145.33 156.55 165.75 177.16 180.75 202.94 210.68 222.55 244.72 248.85 255.41 259.37 273.99 278.68 314.47 316.05 323.55 334.40 341.53 347.60 358.78 378.61 395.56 401.24 410.10 423.30 444.45 450.40 455.70 474.10 489.73 501.35 522.63 530.58 540.20 555.61 575.27 583.18 593.12 605.82 667.85 691.23 708.58 711.00 714.74 718.44 725.31 739.06 745.57 751.68 761.37 764.74 784.27 789.13 795.29 808.85 823.01 848.85 857.18 884.87 896.51 913.05 954.52 1004.40 1017.26 1032.35 1070.72 1086.81 1102.18 1122.40 1123.37 1134.35 1137.13 1141.54 1156.21 1173.68 1199.67 1234.67 1242.55 1254.66 1304.56 1307.71 1328.76 1348.09 1353.62 1358.95 1362.15 1364.89 1373.87 1405.41 1408.08 1409.41 1411.75 1419.65 1426.53 1450.23 1457.07 1479.50 1513.38 1516.53 1519.33 1522.91 1523.44 1529.39 1530.78 1532.56 1535.93 1548.46 1570.54 1624.88 1631.66 1639.66 1677.13 1720.00 1723.53 1723.68 1730.94 1763.41 1765.67 1782.43 1790.04 1809.81 1818.42 1849.28 1851.62 1853.81 1859.37 1886.97 1913.64 1925.10 1937.43 1973.93 1992.87 2003.35 2025.65 2030.93 2038.00 2042.88 2046.77 2054.05 2058.62 2062.20 2086.06 2093.61 2103.66 2115.11 2126.24 2128.16 2143.76 2146.94 2150.31 2152.61 2156.62 2158.03 2161.65 2165.87 2168.72 2172.52 2174.39 2178.93 2182.44 2183.08 2188.84 2191.97 2196.87 2201.45 2223.92 2231.87 2257.25 2339.90 2364.34 2366.91 2373.22 2377.00 2382.81 2402.63 4389.78 4390.46 4400.15 4405.96 4408.28 4421.60 4425.32 4431.96 4478.95 4485.23 4487.42 4488.78 4511.20 4516.34 4525.13 4525.34 4527.58 4541.68 4551.86 4565.72 4572.46 4572.75 4575.46 4576.51 4587.64 4587.71 4588.85 4594.64 4598.23 4599.46 4613.94 4614.23 4616.24 4618.41 4634.36 4640.74 Zero-point correction= 0.625446 (Hartree/Particle) Thermal correction to Energy= 0.671267 Thermal correction to Enthalpy= 0.672211 Thermal correction to Gibbs Free Energy= 0.541419 Sum of electronic and zero-point Energies= -2028.660900 Sum of electronic and thermal Energies= -2028.615079 Sum of electronic and thermal Enthalpies= -2028.614135 Sum of electronic and thermal Free Energies= -2028.744927 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 421.226 169.227 275.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.727 Rotational 0.889 2.981 39.801 Vibrational 419.449 163.265 188.747 Vibration 1 0.593 1.987 7.504 Vibration 2 0.593 1.986 6.944 Vibration 3 0.593 1.985 6.251 Vibration 4 0.593 1.984 5.927 Vibration 5 0.594 1.983 5.568 Vibration 6 0.594 1.982 5.407 Vibration 7 0.594 1.981 5.210 Vibration 8 0.595 1.979 5.024 Vibration 9 0.595 1.978 4.822 Vibration 10 0.596 1.976 4.661 Vibration 11 0.596 1.974 4.529 Vibration 12 0.597 1.972 4.391 Vibration 13 0.598 1.970 4.232 Vibration 14 0.598 1.969 4.163 Vibration 15 0.600 1.963 3.911 Vibration 16 0.600 1.963 3.899 Vibration 17 0.600 1.961 3.814 Vibration 18 0.601 1.958 3.718 Vibration 19 0.604 1.950 3.465 Vibration 20 0.604 1.948 3.435 Vibration 21 0.606 1.942 3.290 Vibration 22 0.608 1.937 3.179 Vibration 23 0.610 1.930 3.051 Vibration 24 0.611 1.927 3.012 Vibration 25 0.615 1.912 2.790 Vibration 26 0.617 1.907 2.718 Vibration 27 0.620 1.897 2.614 Vibration 28 0.625 1.879 2.435 Vibration 29 0.626 1.876 2.403 Vibration 30 0.628 1.870 2.354 Vibration 31 0.629 1.866 2.326 Vibration 32 0.634 1.853 2.224 Vibration 33 0.635 1.849 2.192 Vibration 34 0.646 1.813 1.971 Vibration 35 0.647 1.811 1.962 Vibration 36 0.650 1.803 1.919 Vibration 37 0.653 1.791 1.860 Vibration 38 0.656 1.783 1.822 Vibration 39 0.658 1.777 1.791 Vibration 40 0.662 1.764 1.735 Vibration 41 0.670 1.740 1.641 Vibration 42 0.677 1.720 1.565 Vibration 43 0.679 1.713 1.541 Vibration 44 0.683 1.701 1.503 Vibration 45 0.689 1.685 1.450 Vibration 46 0.698 1.657 1.368 Vibration 47 0.701 1.649 1.346 Vibration 48 0.704 1.642 1.327 Vibration 49 0.712 1.617 1.262 Vibration 50 0.720 1.595 1.210 Vibration 51 0.726 1.578 1.173 Vibration 52 0.737 1.548 1.108 Vibration 53 0.741 1.536 1.085 Vibration 54 0.746 1.522 1.057 Vibration 55 0.755 1.500 1.015 Vibration 56 0.766 1.470 0.963 Vibration 57 0.770 1.459 0.943 Vibration 58 0.776 1.444 0.919 Vibration 59 0.784 1.424 0.888 Vibration 60 0.822 1.330 0.754 Vibration 61 0.837 1.293 0.709 Vibration 62 0.848 1.267 0.677 Vibration 63 0.850 1.263 0.673 Vibration 64 0.852 1.257 0.666 Vibration 65 0.855 1.251 0.660 Vibration 66 0.859 1.241 0.648 Vibration 67 0.869 1.220 0.625 Vibration 68 0.873 1.210 0.614 Vibration 69 0.877 1.200 0.604 Vibration 70 0.884 1.185 0.589 Vibration 71 0.886 1.180 0.584 Vibration 72 0.900 1.150 0.554 Vibration 73 0.904 1.143 0.547 Vibration 74 0.908 1.134 0.538 Vibration 75 0.918 1.113 0.519 Vibration 76 0.928 1.092 0.500 Vibration 77 0.947 1.053 0.467 Vibration 78 0.954 1.041 0.457 Vibration 79 0.975 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.922094-249 -249.035225 -573.424796 Total V=0 0.446229D+39 38.649558 88.993895 Vib (Bot) 0.618971-266 -266.208330 -612.967332 Vib (Bot) 1 0.160487D+02 1.205440 2.775628 Vib (Bot) 2 0.121098D+02 1.083138 2.494017 Vib (Bot) 3 0.853710D+01 0.931310 2.144421 Vib (Bot) 4 0.725140D+01 0.860422 1.981194 Vib (Bot) 5 0.604772D+01 0.781591 1.799681 Vib (Bot) 6 0.557593D+01 0.746318 1.718460 Vib (Bot) 7 0.504595D+01 0.702943 1.618586 Vib (Bot) 8 0.459222D+01 0.662022 1.524363 Vib (Bot) 9 0.414513D+01 0.617538 1.421934 Vib (Bot) 10 0.381846D+01 0.581888 1.339846 Vib (Bot) 11 0.356982D+01 0.552647 1.272516 Vib (Bot) 12 0.332654D+01 0.521993 1.201933 Vib (Bot) 13 0.306815D+01 0.486877 1.121076 Vib (Bot) 14 0.296041D+01 0.471352 1.085327 Vib (Bot) 15 0.260063D+01 0.415079 0.955755 Vib (Bot) 16 0.258520D+01 0.412494 0.949803 Vib (Bot) 17 0.247420D+01 0.393434 0.905916 Vib (Bot) 18 0.235369D+01 0.371750 0.855986 Vib (Bot) 19 0.206422D+01 0.314756 0.724752 Vib (Bot) 20 0.203140D+01 0.307796 0.708727 Vib (Bot) 21 0.188275D+01 0.274792 0.632733 Vib (Bot) 22 0.177588D+01 0.249413 0.574294 Vib (Bot) 23 0.165847D+01 0.219709 0.505898 Vib (Bot) 24 0.162448D+01 0.210715 0.485188 Vib (Bot) 25 0.144120D+01 0.158724 0.365475 Vib (Bot) 26 0.138614D+01 0.141807 0.326522 Vib (Bot) 27 0.130911D+01 0.116977 0.269349 Vib (Bot) 28 0.118480D+01 0.073644 0.169572 Vib (Bot) 29 0.116401D+01 0.065956 0.151868 Vib (Bot) 30 0.113237D+01 0.053990 0.124316 Vib (Bot) 31 0.111408D+01 0.046915 0.108025 Vib (Bot) 32 0.105081D+01 0.021525 0.049562 Vib (Bot) 33 0.103188D+01 0.013630 0.031384 Vib (Bot) 34 0.905549D+00 -0.043088 -0.099213 Vib (Bot) 35 0.900588D+00 -0.045474 -0.104708 Vib (Bot) 36 0.877785D+00 -0.056612 -0.130354 Vib (Bot) 37 0.846513D+00 -0.072366 -0.166630 Vib (Bot) 38 0.827023D+00 -0.082482 -0.189923 Vib (Bot) 39 0.811021D+00 -0.090968 -0.209461 Vib (Bot) 40 0.782912D+00 -0.106287 -0.244735 Vib (Bot) 41 0.736959D+00 -0.132556 -0.305222 Vib (Bot) 42 0.701183D+00 -0.154169 -0.354986 Vib (Bot) 43 0.689815D+00 -0.161267 -0.371332 Vib (Bot) 44 0.672721D+00 -0.172165 -0.396425 Vib (Bot) 45 0.648494D+00 -0.188094 -0.433103 Vib (Bot) 46 0.612518D+00 -0.212881 -0.490177 Vib (Bot) 47 0.602976D+00 -0.219700 -0.505877 Vib (Bot) 48 0.594664D+00 -0.225728 -0.519758 Vib (Bot) 49 0.567206D+00 -0.246259 -0.567033 Vib (Bot) 50 0.545389D+00 -0.263293 -0.606255 Vib (Bot) 51 0.530004D+00 -0.275721 -0.634871 Vib (Bot) 52 0.503501D+00 -0.298000 -0.686169 Vib (Bot) 53 0.494107D+00 -0.306179 -0.705004 Vib (Bot) 54 0.483086D+00 -0.315976 -0.727561 Vib (Bot) 55 0.466176D+00 -0.331450 -0.763191 Vib (Bot) 56 0.445834D+00 -0.350826 -0.807808 Vib (Bot) 57 0.438006D+00 -0.358519 -0.825522 Vib (Bot) 58 0.428452D+00 -0.368098 -0.847577 Vib (Bot) 59 0.416669D+00 -0.380209 -0.875464 Vib (Bot) 60 0.365156D+00 -0.437521 -1.007430 Vib (Bot) 61 0.347988D+00 -0.458436 -1.055589 Vib (Bot) 62 0.335939D+00 -0.473740 -1.090827 Vib (Bot) 63 0.334301D+00 -0.475862 -1.095713 Vib (Bot) 64 0.331791D+00 -0.479136 -1.103251 Vib (Bot) 65 0.329331D+00 -0.482367 -1.110692 Vib (Bot) 66 0.324831D+00 -0.488343 -1.124451 Vib (Bot) 67 0.316052D+00 -0.500242 -1.151850 Vib (Bot) 68 0.312003D+00 -0.505842 -1.164743 Vib (Bot) 69 0.308263D+00 -0.511078 -1.176801 Vib (Bot) 70 0.302452D+00 -0.519343 -1.195832 Vib (Bot) 71 0.300460D+00 -0.522214 -1.202441 Vib (Bot) 72 0.289254D+00 -0.538721 -1.240452 Vib (Bot) 73 0.286545D+00 -0.542806 -1.249858 Vib (Bot) 74 0.283157D+00 -0.547973 -1.261755 Vib (Bot) 75 0.275875D+00 -0.559288 -1.287807 Vib (Bot) 76 0.268516D+00 -0.571029 -1.314843 Vib (Bot) 77 0.255696D+00 -0.592276 -1.363766 Vib (Bot) 78 0.251720D+00 -0.599082 -1.379437 Vib (Bot) 79 0.239034D+00 -0.621541 -1.431150 Vib (V=0) 0.299539D+22 21.476453 49.451360 Vib (V=0) 1 0.165565D+02 1.218968 2.806778 Vib (V=0) 2 0.126201D+02 1.101064 2.535294 Vib (V=0) 3 0.905173D+01 0.956732 2.202956 Vib (V=0) 4 0.776861D+01 0.890343 2.050092 Vib (V=0) 5 0.656835D+01 0.817456 1.882263 Vib (V=0) 6 0.609831D+01 0.785209 1.808011 Vib (V=0) 7 0.557066D+01 0.745907 1.717514 Vib (V=0) 8 0.511936D+01 0.709215 1.633029 Vib (V=0) 9 0.467518D+01 0.669798 1.542267 Vib (V=0) 10 0.435105D+01 0.638594 1.470418 Vib (V=0) 11 0.410467D+01 0.613278 1.412125 Vib (V=0) 12 0.386391D+01 0.587027 1.351679 Vib (V=0) 13 0.360863D+01 0.557342 1.283328 Vib (V=0) 14 0.350234D+01 0.544358 1.253430 Vib (V=0) 15 0.314826D+01 0.498071 1.146851 Vib (V=0) 16 0.313311D+01 0.495975 1.142026 Vib (V=0) 17 0.302421D+01 0.480612 1.106651 Vib (V=0) 18 0.290622D+01 0.463328 1.066852 Vib (V=0) 19 0.262391D+01 0.418949 0.964666 Vib (V=0) 20 0.259203D+01 0.413640 0.952442 Vib (V=0) 21 0.244801D+01 0.388813 0.895276 Vib (V=0) 22 0.234492D+01 0.370128 0.852252 Vib (V=0) 23 0.223221D+01 0.348734 0.802990 Vib (V=0) 24 0.219969D+01 0.342361 0.788315 Vib (V=0) 25 0.202547D+01 0.306525 0.705801 Vib (V=0) 26 0.197356D+01 0.295250 0.679839 Vib (V=0) 27 0.190135D+01 0.279061 0.642563 Vib (V=0) 28 0.178598D+01 0.251877 0.579967 Vib (V=0) 29 0.176685D+01 0.247200 0.569199 Vib (V=0) 30 0.173785D+01 0.240012 0.552648 Vib (V=0) 31 0.172113D+01 0.235814 0.542983 Vib (V=0) 32 0.166370D+01 0.221076 0.509046 Vib (V=0) 33 0.164664D+01 0.216598 0.498736 Vib (V=0) 34 0.153442D+01 0.185944 0.428151 Vib (V=0) 35 0.153008D+01 0.184713 0.425318 Vib (V=0) 36 0.151020D+01 0.179035 0.412243 Vib (V=0) 37 0.148315D+01 0.171185 0.394168 Vib (V=0) 38 0.146642D+01 0.166258 0.382824 Vib (V=0) 39 0.145276D+01 0.162195 0.373467 Vib (V=0) 40 0.142895D+01 0.155018 0.356941 Vib (V=0) 41 0.139057D+01 0.143192 0.329711 Vib (V=0) 42 0.136120D+01 0.133921 0.308363 Vib (V=0) 43 0.135197D+01 0.130966 0.301559 Vib (V=0) 44 0.133818D+01 0.126516 0.291314 Vib (V=0) 45 0.131887D+01 0.120201 0.276773 Vib (V=0) 46 0.129068D+01 0.110819 0.255171 Vib (V=0) 47 0.128331D+01 0.108333 0.249446 Vib (V=0) 48 0.127693D+01 0.106168 0.244462 Vib (V=0) 49 0.125612D+01 0.099032 0.228030 Vib (V=0) 50 0.123990D+01 0.093386 0.215029 Vib (V=0) 51 0.122863D+01 0.089422 0.205901 Vib (V=0) 52 0.120959D+01 0.082637 0.190279 Vib (V=0) 53 0.120295D+01 0.080248 0.184778 Vib (V=0) 54 0.119525D+01 0.077459 0.178355 Vib (V=0) 55 0.118361D+01 0.073208 0.168568 Vib (V=0) 56 0.116990D+01 0.068149 0.156920 Vib (V=0) 57 0.116472D+01 0.066221 0.152479 Vib (V=0) 58 0.115846D+01 0.063881 0.147092 Vib (V=0) 59 0.115086D+01 0.061021 0.140506 Vib (V=0) 60 0.111914D+01 0.048886 0.112564 Vib (V=0) 61 0.110918D+01 0.045000 0.103617 Vib (V=0) 62 0.110237D+01 0.042329 0.097466 Vib (V=0) 63 0.110146D+01 0.041970 0.096639 Vib (V=0) 64 0.110007D+01 0.041421 0.095375 Vib (V=0) 65 0.109871D+01 0.040885 0.094141 Vib (V=0) 66 0.109625D+01 0.039910 0.091896 Vib (V=0) 67 0.109151D+01 0.038029 0.087566 Vib (V=0) 68 0.108936D+01 0.037172 0.085591 Vib (V=0) 69 0.108739D+01 0.036385 0.083780 Vib (V=0) 70 0.108436D+01 0.035174 0.080991 Vib (V=0) 71 0.108333D+01 0.034762 0.080041 Vib (V=0) 72 0.107764D+01 0.032474 0.074773 Vib (V=0) 73 0.107629D+01 0.031929 0.073518 Vib (V=0) 74 0.107461D+01 0.031251 0.071959 Vib (V=0) 75 0.107106D+01 0.029813 0.068647 Vib (V=0) 76 0.106754D+01 0.028384 0.065356 Vib (V=0) 77 0.106159D+01 0.025956 0.059765 Vib (V=0) 78 0.105979D+01 0.025219 0.058069 Vib (V=0) 79 0.105420D+01 0.022923 0.052782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133706D+10 9.126150 21.013737 Rotational 0.111418D+09 8.046955 18.528798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004894 0.000002600 0.000003090 2 13 0.000024886 0.000007901 0.000022429 3 6 -0.000009556 0.000002196 0.000006636 4 6 0.000002625 0.000002506 0.000001648 5 1 -0.000000608 -0.000000631 0.000002028 6 6 0.000002320 -0.000002523 0.000000722 7 1 0.000000514 0.000000295 -0.000000245 8 6 -0.000002546 -0.000000592 -0.000000374 9 1 0.000000501 0.000000029 -0.000000101 10 6 0.000000217 0.000003591 -0.000000023 11 6 0.000001195 0.000000088 0.000000254 12 1 0.000000698 0.000000020 -0.000000450 13 6 -0.000000730 -0.000000181 -0.000001165 14 1 0.000000342 0.000000052 -0.000000860 15 6 0.000000287 0.000003610 -0.000003981 16 1 -0.000001323 -0.000000676 -0.000001720 17 6 0.000010024 -0.000005474 -0.000027009 18 6 0.000002128 -0.000003336 0.000000720 19 6 0.000002751 -0.000006325 0.000010233 20 6 -0.000003951 0.000002954 -0.000000499 21 6 0.000000128 -0.000000571 -0.000000491 22 1 -0.000004501 -0.000000723 0.000001144 23 1 -0.000001405 -0.000001835 -0.000000255 24 1 0.000002632 0.000000183 0.000000629 25 6 -0.000001685 -0.000001973 -0.000000191 26 1 0.000000962 0.000000786 0.000000520 27 1 0.000001470 -0.000002332 0.000001114 28 1 0.000001381 0.000000019 -0.000000077 29 6 0.000003950 -0.000003249 -0.000001058 30 1 -0.000000361 0.000000690 -0.000000686 31 1 -0.000002700 -0.000000736 0.000000255 32 1 -0.000000219 -0.000000544 -0.000000281 33 6 0.000004486 0.000014238 0.000016531 34 6 -0.000007003 0.000004105 0.000000228 35 6 0.000000979 -0.000009223 -0.000002077 36 1 0.000000249 0.000000136 0.000001075 37 6 0.000006168 0.000004760 0.000003097 38 1 -0.000000626 -0.000001227 0.000001255 39 6 -0.000008636 0.000003931 0.000000568 40 1 0.000000307 -0.000000714 0.000000224 41 6 0.000001097 -0.000015024 -0.000005566 42 6 0.000000106 -0.000003049 0.000002376 43 1 0.000000137 -0.000000129 -0.000001718 44 1 0.000000508 0.000000346 0.000000391 45 1 0.000000368 -0.000000571 0.000000257 46 6 0.000000357 0.000001074 0.000001911 47 1 0.000000277 -0.000000230 -0.000000591 48 1 -0.000003612 0.000001679 -0.000001556 49 1 -0.000001142 -0.000000535 0.000000361 50 6 -0.000012673 -0.000006085 0.000011241 51 53 0.000002314 0.000002009 -0.000003300 52 53 -0.000006924 -0.000000269 -0.000007283 53 53 -0.000001200 0.000005099 -0.000009487 54 53 0.000000648 -0.000001758 -0.000008963 55 7 0.000009927 -0.000003864 -0.000006845 56 7 0.000007536 -0.000001007 -0.000016630 57 7 -0.000015515 -0.000000069 0.000029867 58 7 -0.000012576 -0.000002708 -0.000019461 59 6 0.000007359 0.000001408 -0.000000750 60 1 0.000001320 -0.000000121 0.000000487 61 1 0.000000609 0.000000846 -0.000001611 62 1 -0.000000476 -0.000001143 0.000002285 63 6 0.000005163 0.000008549 0.000016899 64 6 -0.000005040 -0.000007578 -0.000001543 65 6 0.000004508 0.000012536 -0.000003932 66 6 0.000006197 0.000003582 -0.000004608 67 1 -0.000002129 -0.000001251 -0.000000428 68 6 -0.000002574 0.000005438 0.000002027 69 1 -0.000000072 -0.000000231 -0.000000457 70 6 -0.000003028 -0.000005660 0.000000955 71 1 -0.000000669 0.000001801 -0.000000832 72 6 0.000003868 0.000005537 -0.000002965 73 6 -0.000004596 -0.000002259 -0.000002196 74 1 -0.000000956 0.000001089 -0.000001934 75 1 0.000000114 0.000000314 0.000000801 76 1 -0.000000810 0.000000941 -0.000002093 77 1 0.000001204 -0.000004958 0.000000100 78 1 -0.000000363 -0.000002981 0.000001926 79 1 0.000000281 -0.000002593 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029867 RMS 0.000005657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sun Oct 29 14:10:56 2023, MaxMem= 1073741824 cpu: 1.2 elap: 0.2 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000040834 RMS 0.000005938 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 --- 0.00058 0.00077 0.00138 0.00205 0.00216 Eigenvalues --- 0.00262 0.00328 0.00333 0.00435 0.00451 Eigenvalues --- 0.00695 0.00724 0.00926 0.01134 0.01302 Eigenvalues --- 0.01356 0.01488 0.01577 0.01627 0.01674 Eigenvalues --- 0.01680 0.01708 0.01764 0.01788 0.01824 Eigenvalues --- 0.01852 0.01945 0.01949 0.01961 0.01995 Eigenvalues --- 0.02149 0.02186 0.02237 0.02258 0.02355 Eigenvalues --- 0.02373 0.02384 0.02407 0.02442 0.02446 Eigenvalues --- 0.02469 0.02508 0.02540 0.02588 0.02642 Eigenvalues --- 0.02688 0.02713 0.02775 0.02810 0.03003 Eigenvalues --- 0.03140 0.03426 0.03710 0.03890 0.04040 Eigenvalues --- 0.04449 0.04541 0.04618 0.04658 0.04699 Eigenvalues --- 0.04842 0.04873 0.04923 0.05331 0.05386 Eigenvalues --- 0.05429 0.05669 0.05684 0.05691 0.05756 Eigenvalues --- 0.05807 0.05924 0.05950 0.05984 0.06027 Eigenvalues --- 0.06160 0.06306 0.06838 0.07290 0.08995 Eigenvalues --- 0.09540 0.09688 0.10319 0.10477 0.10818 Eigenvalues --- 0.11109 0.11207 0.11223 0.11387 0.11655 Eigenvalues --- 0.11759 0.12068 0.12120 0.12152 0.12162 Eigenvalues --- 0.12190 0.12199 0.12263 0.12279 0.12370 Eigenvalues --- 0.12444 0.12479 0.12511 0.12541 0.12568 Eigenvalues --- 0.12643 0.12726 0.12768 0.12817 0.13424 Eigenvalues --- 0.13868 0.14198 0.14308 0.14451 0.14577 Eigenvalues --- 0.14659 0.14733 0.14798 0.14819 0.14942 Eigenvalues --- 0.15007 0.15176 0.15316 0.15830 0.15962 Eigenvalues --- 0.16543 0.17111 0.17860 0.18497 0.18765 Eigenvalues --- 0.18874 0.18946 0.19042 0.19165 0.19320 Eigenvalues --- 0.19389 0.19429 0.19574 0.19611 0.19643 Eigenvalues --- 0.19755 0.20261 0.20395 0.20625 0.21899 Eigenvalues --- 0.22355 0.22495 0.23363 0.23738 0.25501 Eigenvalues --- 0.26714 0.27126 0.27273 0.27437 0.27672 Eigenvalues --- 0.29346 0.30165 0.31056 0.31356 0.31486 Eigenvalues --- 0.31629 0.31876 0.32278 0.33153 0.33491 Eigenvalues --- 0.33531 0.33642 0.33760 0.33815 0.33970 Eigenvalues --- 0.34015 0.34172 0.34258 0.34310 0.34331 Eigenvalues --- 0.34374 0.34407 0.34468 0.34721 0.34841 Eigenvalues --- 0.34897 0.34924 0.35028 0.35280 0.35348 Eigenvalues --- 0.35516 0.35615 0.35681 0.35773 0.35875 Eigenvalues --- 0.35942 0.35959 0.36026 0.36063 0.36112 Eigenvalues --- 0.36212 0.36222 0.36261 0.36288 0.36351 Eigenvalues --- 0.36419 0.36549 0.37206 0.37394 0.38216 Eigenvalues --- 0.38615 0.39995 0.41384 0.41601 0.43022 Eigenvalues --- 0.44670 0.45181 0.45292 0.45996 0.46235 Eigenvalues --- 0.46822 0.47646 0.47942 0.49664 0.50387 Eigenvalues --- 0.50798 0.51141 0.51869 0.51889 0.52114 Eigenvalues --- 0.52427 0.53596 0.61387 0.75007 0.78506 Eigenvalues --- 2.50892 Angle between quadratic step and forces= 74.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060405 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.46D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75772 -0.00000 0.00000 0.00000 0.00000 4.75772 R2 4.73776 0.00000 0.00000 -0.00004 -0.00004 4.73772 R3 3.67388 -0.00001 0.00000 -0.00005 -0.00005 3.67383 R4 3.59358 0.00000 0.00000 0.00004 0.00004 3.59362 R5 4.73509 0.00000 0.00000 0.00004 0.00004 4.73513 R6 4.75967 0.00000 0.00000 0.00008 0.00008 4.75975 R7 3.63290 -0.00002 0.00000 -0.00023 -0.00023 3.63267 R8 3.62092 -0.00000 0.00000 -0.00000 -0.00000 3.62092 R9 2.62021 0.00000 0.00000 0.00001 0.00001 2.62022 R10 2.71405 -0.00002 0.00000 -0.00000 -0.00000 2.71404 R11 2.70211 0.00000 0.00000 0.00003 0.00003 2.70214 R12 2.04638 -0.00000 0.00000 -0.00000 -0.00000 2.04638 R13 2.65609 0.00001 0.00000 -0.00001 -0.00001 2.65609 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.58952 0.00001 0.00000 0.00000 0.00000 2.58953 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R17 2.68073 0.00000 0.00000 -0.00000 -0.00000 2.68073 R18 2.67965 0.00000 0.00000 -0.00000 -0.00000 2.67965 R19 2.73336 -0.00001 0.00000 0.00002 0.00002 2.73337 R20 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R21 2.59034 0.00001 0.00000 0.00000 0.00000 2.59034 R22 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R23 2.65733 0.00001 0.00000 -0.00001 -0.00001 2.65732 R24 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R25 2.61849 0.00000 0.00000 0.00001 0.00001 2.61850 R26 2.71172 -0.00002 0.00000 0.00001 0.00001 2.71173 R27 2.69427 -0.00001 0.00000 -0.00006 -0.00006 2.69421 R28 2.91012 -0.00000 0.00000 -0.00001 -0.00001 2.91011 R29 2.58294 0.00000 0.00000 0.00001 0.00001 2.58295 R30 2.53431 -0.00001 0.00000 -0.00002 -0.00002 2.53428 R31 2.92378 0.00000 0.00000 0.00000 0.00000 2.92378 R32 2.92009 -0.00000 0.00000 -0.00000 -0.00000 2.92009 R33 2.91364 -0.00000 0.00000 -0.00001 -0.00001 2.91362 R34 2.05867 0.00000 0.00000 0.00001 0.00001 2.05867 R35 2.05582 -0.00000 0.00000 -0.00001 -0.00001 2.05581 R36 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 R37 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R38 2.06231 0.00000 0.00000 0.00001 0.00001 2.06232 R39 2.06272 0.00000 0.00000 0.00001 0.00001 2.06272 R40 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R41 2.06235 0.00000 0.00000 0.00001 0.00001 2.06236 R42 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R43 2.66471 -0.00000 0.00000 -0.00002 -0.00002 2.66469 R44 2.65814 0.00001 0.00000 0.00005 0.00005 2.65818 R45 2.69368 -0.00001 0.00000 -0.00003 -0.00003 2.69366 R46 2.64086 0.00001 0.00000 0.00002 0.00002 2.64088 R47 2.85053 -0.00000 0.00000 -0.00000 -0.00000 2.85052 R48 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R49 2.63300 -0.00000 0.00000 -0.00002 -0.00002 2.63298 R50 2.05160 0.00000 0.00000 0.00000 0.00000 2.05160 R51 2.62831 0.00000 0.00000 0.00002 0.00002 2.62833 R52 2.05315 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0.00004 0.00004 -0.06961 D133 3.05696 0.00000 0.00000 0.00007 0.00007 3.05704 D134 -0.80529 -0.00000 0.00000 0.00004 0.00004 -0.80524 D135 -2.92401 0.00000 0.00000 0.00007 0.00007 -2.92394 D136 1.27583 -0.00000 0.00000 0.00006 0.00006 1.27588 D137 2.39099 -0.00000 0.00000 0.00001 0.00001 2.39100 D138 0.27227 0.00000 0.00000 0.00004 0.00004 0.27231 D139 -1.81108 -0.00000 0.00000 0.00003 0.00003 -1.81106 D140 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D141 -0.01649 0.00000 0.00000 0.00001 0.00001 -0.01648 D142 -0.01671 0.00000 0.00000 0.00003 0.00003 -0.01668 D143 3.10996 0.00000 0.00000 0.00004 0.00004 3.11000 D144 -3.11784 -0.00000 0.00000 -0.00004 -0.00004 -3.11787 D145 0.02218 -0.00000 0.00000 -0.00004 -0.00004 0.02213 D146 0.00883 -0.00000 0.00000 -0.00002 -0.00002 0.00880 D147 -3.13435 -0.00000 0.00000 -0.00003 -0.00003 -3.13438 D148 0.02071 -0.00000 0.00000 0.00001 0.00001 0.02072 D149 -3.11540 -0.00000 0.00000 0.00001 0.00001 -3.11539 D150 -3.12244 0.00000 0.00000 0.00000 0.00000 -3.12244 D151 0.02463 -0.00000 0.00000 0.00001 0.00001 0.02464 D152 2.30388 -0.00000 0.00000 0.00040 0.00040 2.30428 D153 0.19415 0.00000 0.00000 0.00042 0.00042 0.19457 D154 -1.89613 -0.00000 0.00000 0.00039 0.00039 -1.89574 D155 -0.84344 0.00000 0.00000 0.00040 0.00040 -0.84305 D156 -2.95317 0.00000 0.00000 0.00041 0.00041 -2.95276 D157 1.23973 -0.00000 0.00000 0.00039 0.00039 1.24012 D158 0.13617 0.00000 0.00000 -0.00015 -0.00015 0.13602 D159 2.77041 0.00001 0.00000 0.00015 0.00015 2.77056 D160 -2.96662 -0.00001 0.00000 -0.00029 -0.00029 -2.96691 D161 -0.33238 -0.00000 0.00000 0.00000 0.00000 -0.33237 D162 -0.13661 0.00000 0.00000 0.00015 0.00015 -0.13645 D163 -3.03095 -0.00001 0.00000 -0.00025 -0.00025 -3.03120 D164 2.96417 0.00001 0.00000 0.00030 0.00030 2.96447 D165 0.06982 -0.00000 0.00000 -0.00010 -0.00010 0.06972 D166 1.23188 0.00000 0.00000 0.00005 0.00005 1.23193 D167 -0.80249 0.00000 0.00000 0.00008 0.00008 -0.80241 D168 -2.93291 0.00000 0.00000 0.00007 0.00007 -2.93284 D169 -1.86424 -0.00000 0.00000 -0.00012 -0.00012 -1.86436 D170 2.38457 -0.00000 0.00000 -0.00009 -0.00009 2.38448 D171 0.25415 -0.00000 0.00000 -0.00009 -0.00009 0.25406 D172 1.29836 0.00000 0.00000 -0.00070 -0.00070 1.29766 D173 -1.76796 0.00001 0.00000 -0.00058 -0.00058 -1.76853 D174 -2.24412 0.00001 0.00000 -0.00009 -0.00009 -2.24420 D175 0.97276 0.00001 0.00000 0.00003 0.00003 0.97279 D176 -0.05967 0.00000 0.00000 -0.00002 -0.00002 -0.05968 D177 3.11925 -0.00000 0.00000 -0.00005 -0.00005 3.11920 D178 3.00673 0.00000 0.00000 -0.00014 -0.00014 3.00659 D179 -0.09754 -0.00000 0.00000 -0.00017 -0.00017 -0.09771 D180 -3.12174 0.00000 0.00000 0.00005 0.00005 -3.12168 D181 0.07253 0.00000 0.00000 0.00019 0.00019 0.07272 D182 0.09738 0.00000 0.00000 0.00018 0.00018 0.09756 D183 -2.99153 0.00000 0.00000 0.00031 0.00031 -2.99122 D184 2.81506 -0.00000 0.00000 0.00030 0.00030 2.81535 D185 0.70653 0.00000 0.00000 0.00032 0.00032 0.70685 D186 -1.38386 -0.00000 0.00000 0.00025 0.00025 -1.38362 D187 -0.36444 0.00000 0.00000 0.00033 0.00033 -0.36411 D188 -2.47297 0.00000 0.00000 0.00035 0.00035 -2.47261 D189 1.71982 0.00000 0.00000 0.00029 0.00029 1.72011 D190 -3.11551 0.00000 0.00000 0.00001 0.00001 -3.11550 D191 0.03039 -0.00000 0.00000 0.00005 0.00005 0.03044 D192 0.06304 -0.00000 0.00000 -0.00003 -0.00003 0.06301 D193 -3.07424 -0.00000 0.00000 0.00001 0.00001 -3.07423 D194 -3.13640 0.00000 0.00000 0.00001 0.00001 -3.13639 D195 0.03488 0.00000 0.00000 0.00007 0.00007 0.03496 D196 0.00955 -0.00000 0.00000 0.00005 0.00005 0.00960 D197 -3.10235 0.00000 0.00000 0.00011 0.00011 -3.10224 D198 3.08466 -0.00000 0.00000 -0.00010 -0.00010 3.08456 D199 -0.03473 -0.00000 0.00000 -0.00007 -0.00007 -0.03480 D200 -0.02724 -0.00000 0.00000 -0.00004 -0.00004 -0.02728 D201 3.13656 0.00000 0.00000 -0.00001 -0.00001 3.13655 D202 -0.03061 -0.00000 0.00000 -0.00006 -0.00006 -0.03066 D203 3.06072 -0.00000 0.00000 -0.00019 -0.00019 3.06054 D204 3.13290 0.00000 0.00000 -0.00003 -0.00003 3.13288 D205 -0.05895 -0.00000 0.00000 -0.00016 -0.00016 -0.05911 D206 -1.73608 -0.00000 0.00000 0.00049 0.00049 -1.73559 D207 2.47465 -0.00000 0.00000 0.00048 0.00048 2.47513 D208 0.39511 -0.00000 0.00000 0.00047 0.00047 0.39559 D209 1.45839 0.00000 0.00000 0.00062 0.00062 1.45902 D210 -0.61406 0.00000 0.00000 0.00061 0.00061 -0.61345 D211 -2.69360 0.00000 0.00000 0.00061 0.00061 -2.69299 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004461 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-6.143744D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,51) 2.5177 -DE/DX = 0.0 ! ! R2 R(1,52) 2.5071 -DE/DX = 0.0 ! ! R3 R(1,55) 1.9441 -DE/DX = 0.0 ! ! R4 R(1,56) 1.9017 -DE/DX = 0.0 ! ! R5 R(2,53) 2.5057 -DE/DX = 0.0 ! ! R6 R(2,54) 2.5188 -DE/DX = 0.0 ! ! R7 R(2,57) 1.9223 -DE/DX = 0.0 ! ! R8 R(2,58) 1.9161 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,18) 1.4362 -DE/DX = 0.0 ! ! R11 R(3,55) 1.4299 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R13 R(4,6) 1.4055 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R15 R(6,8) 1.3703 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! R17 R(8,10) 1.4186 -DE/DX = 0.0 ! ! R18 R(10,11) 1.418 -DE/DX = 0.0 ! ! R19 R(10,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0858 -DE/DX = 0.0 ! ! R21 R(11,13) 1.3707 -DE/DX = 0.0 ! ! R22 R(13,14) 1.085 -DE/DX = 0.0 ! ! R23 R(13,15) 1.4062 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0838 -DE/DX = 0.0 ! ! R25 R(15,17) 1.3857 -DE/DX = 0.0 ! ! R26 R(17,18) 1.435 -DE/DX = 0.0 ! ! R27 R(17,57) 1.4257 -DE/DX = 0.0 ! ! R28 R(19,20) 1.54 -DE/DX = 0.0 ! ! R29 R(19,55) 1.3668 -DE/DX = 0.0 ! ! R30 R(19,56) 1.3411 -DE/DX = 0.0 ! ! R31 R(20,21) 1.5472 -DE/DX = 0.0 ! ! R32 R(20,25) 1.5452 -DE/DX = 0.0 ! ! R33 R(20,29) 1.5418 -DE/DX = 0.0 ! ! R34 R(21,22) 1.0894 -DE/DX = 0.0 ! ! R35 R(21,23) 1.0879 -DE/DX = 0.0 ! ! R36 R(21,24) 1.0935 -DE/DX = 0.0 ! ! R37 R(25,26) 1.0944 -DE/DX = 0.0 ! ! R38 R(25,27) 1.0913 -DE/DX = 0.0 ! ! R39 R(25,28) 1.0915 -DE/DX = 0.0 ! ! R40 R(29,30) 1.0889 -DE/DX = 0.0 ! ! R41 R(29,31) 1.0914 -DE/DX = 0.0 ! ! R42 R(29,32) 1.0932 -DE/DX = 0.0 ! ! R43 R(33,34) 1.4101 -DE/DX = 0.0 ! ! R44 R(33,41) 1.4067 -DE/DX = 0.0 ! ! R45 R(33,56) 1.4254 -DE/DX = 0.0 ! ! R46 R(34,35) 1.3975 -DE/DX = 0.0 ! ! R47 R(34,42) 1.5084 -DE/DX = 0.0 ! ! R48 R(35,36) 1.0861 -DE/DX = 0.0 ! ! R49 R(35,37) 1.3933 -DE/DX = 0.0 ! ! R50 R(37,38) 1.0857 -DE/DX = 0.0 ! ! R51 R(37,39) 1.3909 -DE/DX = 0.0 ! ! R52 R(39,40) 1.0865 -DE/DX = 0.0 ! ! R53 R(39,41) 1.3996 -DE/DX = 0.0 ! ! R54 R(41,46) 1.5072 -DE/DX = 0.0 ! ! R55 R(42,43) 1.0916 -DE/DX = 0.0 ! ! R56 R(42,44) 1.0927 -DE/DX = 0.0 ! ! R57 R(42,45) 1.0954 -DE/DX = 0.0 ! ! R58 R(46,47) 1.0939 -DE/DX = 0.0 ! ! R59 R(46,48) 1.0883 -DE/DX = 0.0 ! ! R60 R(46,49) 1.0945 -DE/DX = 0.0 ! ! R61 R(50,57) 1.3483 -DE/DX = 0.0 ! ! R62 R(50,58) 1.338 -DE/DX = 0.0 ! ! R63 R(50,59) 1.493 -DE/DX = 0.0 ! ! R64 R(58,63) 1.4195 -DE/DX = 0.0 ! ! R65 R(59,60) 1.0938 -DE/DX = 0.0 ! ! R66 R(59,61) 1.0918 -DE/DX = 0.0 ! ! R67 R(59,62) 1.0879 -DE/DX = 0.0 ! ! R68 R(63,64) 1.4111 -DE/DX = 0.0 ! ! R69 R(63,72) 1.4105 -DE/DX = 0.0 ! ! R70 R(64,65) 1.5049 -DE/DX = 0.0 ! ! R71 R(64,66) 1.3951 -DE/DX = 0.0 ! ! R72 R(65,77) 1.0927 -DE/DX = 0.0 ! ! R73 R(65,78) 1.0888 -DE/DX = 0.0 ! ! R74 R(65,79) 1.0963 -DE/DX = 0.0 ! ! R75 R(66,67) 1.0861 -DE/DX = 0.0 ! ! R76 R(66,68) 1.3937 -DE/DX = 0.0 ! ! R77 R(68,69) 1.0856 -DE/DX = 0.0 ! ! R78 R(68,70) 1.3895 -DE/DX = 0.0 ! ! R79 R(70,71) 1.0865 -DE/DX = 0.0 ! ! R80 R(70,72) 1.4011 -DE/DX = 0.0 ! ! R81 R(72,73) 1.5104 -DE/DX = 0.0 ! ! R82 R(73,74) 1.0956 -DE/DX = 0.0 ! ! R83 R(73,75) 1.0931 -DE/DX = 0.0 ! ! R84 R(73,76) 1.0919 -DE/DX = 0.0 ! ! A1 A(51,1,52) 111.5794 -DE/DX = 0.0 ! ! A2 A(51,1,55) 111.209 -DE/DX = 0.0 ! ! A3 A(51,1,56) 119.9436 -DE/DX = 0.0 ! ! A4 A(52,1,55) 126.2597 -DE/DX = 0.0 ! ! A5 A(52,1,56) 112.7507 -DE/DX = 0.0 ! ! A6 A(55,1,56) 69.8183 -DE/DX = 0.0 ! ! A7 A(53,2,54) 113.5838 -DE/DX = 0.0 ! ! A8 A(53,2,57) 118.6631 -DE/DX = 0.0 ! ! A9 A(53,2,58) 122.0723 -DE/DX = 0.0 ! ! A10 A(54,2,57) 115.4273 -DE/DX = 0.0 ! ! A11 A(54,2,58) 110.2379 -DE/DX = 0.0 ! ! A12 A(57,2,58) 70.1489 -DE/DX = 0.0 ! ! A13 A(4,3,18) 119.8407 -DE/DX = 0.0 ! ! A14 A(4,3,55) 115.9035 -DE/DX = 0.0 ! ! A15 A(18,3,55) 124.2164 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2098 -DE/DX = 0.0 ! ! A17 A(3,4,6) 122.6934 -DE/DX = 0.0 ! ! A18 A(5,4,6) 119.0897 -DE/DX = 0.0 ! ! A19 A(4,6,7) 119.7438 -DE/DX = 0.0 ! ! A20 A(4,6,8) 119.0945 -DE/DX = 0.0 ! ! A21 A(7,6,8) 121.1585 -DE/DX = 0.0 ! ! A22 A(6,8,9) 120.9522 -DE/DX = 0.0 ! ! A23 A(6,8,10) 120.7432 -DE/DX = 0.0 ! ! A24 A(9,8,10) 118.3036 -DE/DX = 0.0 ! ! A25 A(8,10,11) 118.3526 -DE/DX = 0.0 ! ! A26 A(8,10,18) 120.8455 -DE/DX = 0.0 ! ! A27 A(11,10,18) 120.7993 -DE/DX = 0.0 ! ! A28 A(10,11,12) 118.2275 -DE/DX = 0.0 ! ! A29 A(10,11,13) 120.8706 -DE/DX = 0.0 ! ! A30 A(12,11,13) 120.9016 -DE/DX = 0.0 ! ! A31 A(11,13,14) 121.1169 -DE/DX = 0.0 ! ! A32 A(11,13,15) 119.1568 -DE/DX = 0.0 ! ! A33 A(14,13,15) 119.7259 -DE/DX = 0.0 ! ! A34 A(13,15,16) 119.5984 -DE/DX = 0.0 ! ! A35 A(13,15,17) 122.2673 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.1338 -DE/DX = 0.0 ! ! A37 A(15,17,18) 120.3898 -DE/DX = 0.0 ! ! A38 A(15,17,57) 115.366 -DE/DX = 0.0 ! ! A39 A(18,17,57) 124.244 -DE/DX = 0.0 ! ! A40 A(3,18,10) 116.7513 -DE/DX = 0.0 ! ! A41 A(3,18,17) 126.7164 -DE/DX = 0.0 ! ! A42 A(10,18,17) 116.5151 -DE/DX = 0.0 ! ! A43 A(20,19,55) 125.0251 -DE/DX = 0.0 ! ! A44 A(20,19,56) 126.2267 -DE/DX = 0.0 ! ! A45 A(55,19,56) 108.7458 -DE/DX = 0.0 ! ! A46 A(19,20,21) 110.5343 -DE/DX = 0.0 ! ! A47 A(19,20,25) 109.8826 -DE/DX = 0.0 ! ! A48 A(19,20,29) 111.7019 -DE/DX = 0.0 ! ! A49 A(21,20,25) 107.581 -DE/DX = 0.0 ! ! A50 A(21,20,29) 107.4714 -DE/DX = 0.0 ! ! A51 A(25,20,29) 109.5542 -DE/DX = 0.0 ! ! A52 A(20,21,22) 111.6972 -DE/DX = 0.0 ! ! A53 A(20,21,23) 112.4507 -DE/DX = 0.0 ! ! A54 A(20,21,24) 107.7628 -DE/DX = 0.0 ! ! A55 A(22,21,23) 109.2163 -DE/DX = 0.0 ! ! A56 A(22,21,24) 107.5836 -DE/DX = 0.0 ! ! A57 A(23,21,24) 107.9334 -DE/DX = 0.0 ! ! A58 A(20,25,26) 108.3003 -DE/DX = 0.0 ! ! A59 A(20,25,27) 111.4311 -DE/DX = 0.0 ! ! A60 A(20,25,28) 112.0194 -DE/DX = 0.0 ! ! A61 A(26,25,27) 107.7418 -DE/DX = 0.0 ! ! A62 A(26,25,28) 107.904 -DE/DX = 0.0 ! ! A63 A(27,25,28) 109.2844 -DE/DX = 0.0 ! ! A64 A(20,29,30) 112.6875 -DE/DX = 0.0 ! ! A65 A(20,29,31) 111.3896 -DE/DX = 0.0 ! ! A66 A(20,29,32) 108.3336 -DE/DX = 0.0 ! ! A67 A(30,29,31) 108.7654 -DE/DX = 0.0 ! ! A68 A(30,29,32) 107.7357 -DE/DX = 0.0 ! ! A69 A(31,29,32) 107.7465 -DE/DX = 0.0 ! ! A70 A(34,33,41) 121.374 -DE/DX = 0.0 ! ! A71 A(34,33,56) 117.9021 -DE/DX = 0.0 ! ! A72 A(41,33,56) 120.465 -DE/DX = 0.0 ! ! A73 A(33,34,35) 118.3457 -DE/DX = 0.0 ! ! A74 A(33,34,42) 121.5448 -DE/DX = 0.0 ! ! A75 A(35,34,42) 120.0377 -DE/DX = 0.0 ! ! A76 A(34,35,36) 118.9398 -DE/DX = 0.0 ! ! A77 A(34,35,37) 120.9884 -DE/DX = 0.0 ! ! A78 A(36,35,37) 120.0663 -DE/DX = 0.0 ! ! A79 A(35,37,38) 120.0921 -DE/DX = 0.0 ! ! A80 A(35,37,39) 119.7674 -DE/DX = 0.0 ! ! A81 A(38,37,39) 120.135 -DE/DX = 0.0 ! ! A82 A(37,39,40) 120.0636 -DE/DX = 0.0 ! ! A83 A(37,39,41) 121.1911 -DE/DX = 0.0 ! ! A84 A(40,39,41) 118.7452 -DE/DX = 0.0 ! ! A85 A(33,41,39) 118.1904 -DE/DX = 0.0 ! ! A86 A(33,41,46) 122.506 -DE/DX = 0.0 ! ! A87 A(39,41,46) 119.3028 -DE/DX = 0.0 ! ! A88 A(34,42,43) 112.8696 -DE/DX = 0.0 ! ! A89 A(34,42,44) 110.6381 -DE/DX = 0.0 ! ! A90 A(34,42,45) 110.7702 -DE/DX = 0.0 ! ! A91 A(43,42,44) 108.19 -DE/DX = 0.0 ! ! A92 A(43,42,45) 106.4394 -DE/DX = 0.0 ! ! A93 A(44,42,45) 107.7056 -DE/DX = 0.0 ! ! A94 A(41,46,47) 111.0748 -DE/DX = 0.0 ! ! A95 A(41,46,48) 112.6693 -DE/DX = 0.0 ! ! A96 A(41,46,49) 110.3409 -DE/DX = 0.0 ! ! A97 A(47,46,48) 107.6556 -DE/DX = 0.0 ! ! A98 A(47,46,49) 107.6938 -DE/DX = 0.0 ! ! A99 A(48,46,49) 107.1914 -DE/DX = 0.0 ! ! A100 A(57,50,58) 110.3915 -DE/DX = 0.0 ! ! A101 A(57,50,59) 122.6915 -DE/DX = 0.0 ! ! A102 A(58,50,59) 126.8747 -DE/DX = 0.0 ! ! A103 A(1,55,3) 128.0168 -DE/DX = 0.0 ! ! A104 A(1,55,19) 89.3236 -DE/DX = 0.0 ! ! A105 A(3,55,19) 120.7906 -DE/DX = 0.0 ! ! A106 A(1,56,19) 91.9127 -DE/DX = 0.0 ! ! A107 A(1,56,33) 136.5329 -DE/DX = 0.0 ! ! A108 A(19,56,33) 131.3658 -DE/DX = 0.0 ! ! A109 A(2,57,17) 138.7698 -DE/DX = 0.0 ! ! A110 A(2,57,50) 89.0765 -DE/DX = 0.0 ! ! A111 A(17,57,50) 121.7085 -DE/DX = 0.0 ! ! A112 A(2,58,50) 89.6409 -DE/DX = 0.0 ! ! A113 A(2,58,63) 141.1678 -DE/DX = 0.0 ! ! A114 A(50,58,63) 126.9206 -DE/DX = 0.0 ! ! A115 A(50,59,60) 108.9656 -DE/DX = 0.0 ! ! A116 A(50,59,61) 109.7815 -DE/DX = 0.0 ! ! A117 A(50,59,62) 111.3201 -DE/DX = 0.0 ! ! A118 A(60,59,61) 106.7326 -DE/DX = 0.0 ! ! A119 A(60,59,62) 109.9092 -DE/DX = 0.0 ! ! A120 A(61,59,62) 110.0179 -DE/DX = 0.0 ! ! A121 A(58,63,64) 117.927 -DE/DX = 0.0 ! ! A122 A(58,63,72) 121.0174 -DE/DX = 0.0 ! ! A123 A(64,63,72) 120.9118 -DE/DX = 0.0 ! ! A124 A(63,64,65) 121.151 -DE/DX = 0.0 ! ! A125 A(63,64,66) 118.6205 -DE/DX = 0.0 ! ! A126 A(65,64,66) 120.1938 -DE/DX = 0.0 ! ! A127 A(64,65,77) 110.7854 -DE/DX = 0.0 ! ! A128 A(64,65,78) 111.9116 -DE/DX = 0.0 ! ! A129 A(64,65,79) 110.8795 -DE/DX = 0.0 ! ! A130 A(77,65,78) 108.1686 -DE/DX = 0.0 ! ! A131 A(77,65,79) 107.6116 -DE/DX = 0.0 ! ! A132 A(78,65,79) 107.3053 -DE/DX = 0.0 ! ! A133 A(64,66,67) 118.8476 -DE/DX = 0.0 ! ! A134 A(64,66,68) 121.0701 -DE/DX = 0.0 ! ! A135 A(67,66,68) 120.0818 -DE/DX = 0.0 ! ! A136 A(66,68,69) 120.1905 -DE/DX = 0.0 ! ! A137 A(66,68,70) 119.6021 -DE/DX = 0.0 ! ! A138 A(69,68,70) 120.1853 -DE/DX = 0.0 ! ! A139 A(68,70,71) 120.0013 -DE/DX = 0.0 ! ! A140 A(68,70,72) 121.3171 -DE/DX = 0.0 ! ! A141 A(71,70,72) 118.6696 -DE/DX = 0.0 ! ! A142 A(63,72,70) 118.2116 -DE/DX = 0.0 ! ! A143 A(63,72,73) 123.1048 -DE/DX = 0.0 ! ! A144 A(70,72,73) 118.6164 -DE/DX = 0.0 ! ! A145 A(72,73,74) 112.3149 -DE/DX = 0.0 ! ! A146 A(72,73,75) 109.6716 -DE/DX = 0.0 ! ! A147 A(72,73,76) 112.1618 -DE/DX = 0.0 ! ! A148 A(74,73,75) 106.9237 -DE/DX = 0.0 ! ! A149 A(74,73,76) 108.1887 -DE/DX = 0.0 ! ! A150 A(75,73,76) 107.3246 -DE/DX = 0.0 ! ! D1 D(51,1,55,3) -17.3285 -DE/DX = 0.0 ! ! D2 D(51,1,55,19) 112.5065 -DE/DX = 0.0 ! ! D3 D(52,1,55,3) 123.3763 -DE/DX = 0.0 ! ! D4 D(52,1,55,19) -106.7887 -DE/DX = 0.0 ! ! D5 D(56,1,55,3) -132.6565 -DE/DX = 0.0 ! ! D6 D(56,1,55,19) -2.8216 -DE/DX = 0.0 ! ! D7 D(51,1,56,19) -100.6011 -DE/DX = 0.0 ! ! D8 D(51,1,56,33) 84.2548 -DE/DX = 0.0 ! ! D9 D(52,1,56,19) 124.8259 -DE/DX = 0.0 ! ! D10 D(52,1,56,33) -50.3182 -DE/DX = 0.0 ! ! D11 D(55,1,56,19) 2.8772 -DE/DX = 0.0 ! ! D12 D(55,1,56,33) -172.2669 -DE/DX = 0.0 ! ! D13 D(53,2,57,17) 96.9114 -DE/DX = 0.0 ! ! D14 D(53,2,57,50) -121.9034 -DE/DX = 0.0 ! ! D15 D(54,2,57,17) -42.9742 -DE/DX = 0.0 ! ! D16 D(54,2,57,50) 98.211 -DE/DX = 0.0 ! ! D17 D(58,2,57,17) -146.5999 -DE/DX = 0.0 ! ! D18 D(58,2,57,50) -5.4147 -DE/DX = 0.0 ! ! D19 D(53,2,58,50) 117.5159 -DE/DX = 0.0 ! ! D20 D(53,2,58,63) -80.6357 -DE/DX = 0.0 ! ! D21 D(54,2,58,50) -105.2411 -DE/DX = 0.0 ! ! D22 D(54,2,58,63) 56.6073 -DE/DX = 0.0 ! ! D23 D(57,2,58,50) 5.4557 -DE/DX = 0.0 ! ! D24 D(57,2,58,63) 167.3041 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) 176.9441 -DE/DX = 0.0 ! ! D26 D(18,3,4,6) -2.0811 -DE/DX = 0.0 ! ! D27 D(55,3,4,5) -0.8689 -DE/DX = 0.0 ! ! D28 D(55,3,4,6) -179.8942 -DE/DX = 0.0 ! ! D29 D(4,3,18,10) 1.9189 -DE/DX = 0.0 ! ! D30 D(4,3,18,17) -179.6522 -DE/DX = 0.0 ! ! D31 D(55,3,18,10) 179.5398 -DE/DX = 0.0 ! ! D32 D(55,3,18,17) -2.0313 -DE/DX = 0.0 ! ! D33 D(4,3,55,1) 62.936 -DE/DX = 0.0 ! ! D34 D(4,3,55,19) -53.7054 -DE/DX = 0.0 ! ! D35 D(18,3,55,1) -114.7699 -DE/DX = 0.0 ! ! D36 D(18,3,55,19) 128.5887 -DE/DX = 0.0 ! ! D37 D(3,4,6,7) -179.7388 -DE/DX = 0.0 ! ! D38 D(3,4,6,8) 0.9119 -DE/DX = 0.0 ! ! D39 D(5,4,6,7) 1.2442 -DE/DX = 0.0 ! ! D40 D(5,4,6,8) -178.1051 -DE/DX = 0.0 ! ! D41 D(4,6,8,9) 179.9882 -DE/DX = 0.0 ! ! D42 D(4,6,8,10) 0.3419 -DE/DX = 0.0 ! ! D43 D(7,6,8,9) 0.6485 -DE/DX = 0.0 ! ! D44 D(7,6,8,10) -178.9979 -DE/DX = 0.0 ! ! D45 D(6,8,10,11) -179.8028 -DE/DX = 0.0 ! ! D46 D(6,8,10,18) -0.3912 -DE/DX = 0.0 ! ! D47 D(9,8,10,11) 0.5417 -DE/DX = 0.0 ! ! D48 D(9,8,10,18) 179.9533 -DE/DX = 0.0 ! ! D49 D(8,10,11,12) -0.6135 -DE/DX = 0.0 ! ! D50 D(8,10,11,13) 179.1713 -DE/DX = 0.0 ! ! D51 D(18,10,11,12) 179.9746 -DE/DX = 0.0 ! ! D52 D(18,10,11,13) -0.2405 -DE/DX = 0.0 ! ! D53 D(8,10,18,3) -0.7341 -DE/DX = 0.0 ! ! D54 D(8,10,18,17) -179.3268 -DE/DX = 0.0 ! ! D55 D(11,10,18,3) 178.663 -DE/DX = 0.0 ! ! D56 D(11,10,18,17) 0.0703 -DE/DX = 0.0 ! ! D57 D(10,11,13,14) -179.8329 -DE/DX = 0.0 ! ! D58 D(10,11,13,15) 0.3775 -DE/DX = 0.0 ! ! D59 D(12,11,13,14) -0.0538 -DE/DX = 0.0 ! ! D60 D(12,11,13,15) -179.8434 -DE/DX = 0.0 ! ! D61 D(11,13,15,16) 179.8847 -DE/DX = 0.0 ! ! D62 D(11,13,15,17) -0.362 -DE/DX = 0.0 ! ! D63 D(14,13,15,16) 0.0922 -DE/DX = 0.0 ! ! D64 D(14,13,15,17) 179.8455 -DE/DX = 0.0 ! ! D65 D(13,15,17,18) 0.1972 -DE/DX = 0.0 ! ! D66 D(13,15,17,57) -179.6691 -DE/DX = 0.0 ! ! D67 D(16,15,17,18) 179.954 -DE/DX = 0.0 ! ! D68 D(16,15,17,57) 0.0876 -DE/DX = 0.0 ! ! D69 D(15,17,18,3) -178.4821 -DE/DX = 0.0 ! ! D70 D(15,17,18,10) -0.05 -DE/DX = 0.0 ! ! D71 D(57,17,18,3) 1.3718 -DE/DX = 0.0 ! ! D72 D(57,17,18,10) 179.804 -DE/DX = 0.0 ! ! D73 D(15,17,57,2) 44.185 -DE/DX = 0.0 ! ! D74 D(15,17,57,50) -88.365 -DE/DX = 0.0 ! ! D75 D(18,17,57,2) -135.6756 -DE/DX = 0.0 ! ! D76 D(18,17,57,50) 91.7744 -DE/DX = 0.0 ! ! D77 D(55,19,20,21) -132.7599 -DE/DX = 0.0 ! ! D78 D(55,19,20,25) 108.6555 -DE/DX = 0.0 ! ! D79 D(55,19,20,29) -13.1474 -DE/DX = 0.0 ! ! D80 D(56,19,20,21) 46.6076 -DE/DX = 0.0 ! ! D81 D(56,19,20,25) -71.977 -DE/DX = 0.0 ! ! D82 D(56,19,20,29) 166.2201 -DE/DX = 0.0 ! ! D83 D(20,19,55,1) -176.5715 -DE/DX = 0.0 ! ! D84 D(20,19,55,3) -41.3393 -DE/DX = 0.0 ! ! D85 D(56,19,55,1) 3.9673 -DE/DX = 0.0 ! ! D86 D(56,19,55,3) 139.1995 -DE/DX = 0.0 ! ! D87 D(20,19,56,1) 176.489 -DE/DX = 0.0 ! ! D88 D(20,19,56,33) -7.9613 -DE/DX = 0.0 ! ! D89 D(55,19,56,1) -4.058 -DE/DX = 0.0 ! ! D90 D(55,19,56,33) 171.4918 -DE/DX = 0.0 ! ! D91 D(19,20,21,22) 56.7093 -DE/DX = 0.0 ! ! D92 D(19,20,21,23) -66.4997 -DE/DX = 0.0 ! ! D93 D(19,20,21,24) 174.6705 -DE/DX = 0.0 ! ! D94 D(25,20,21,22) 176.6859 -DE/DX = 0.0 ! ! D95 D(25,20,21,23) 53.477 -DE/DX = 0.0 ! ! D96 D(25,20,21,24) -65.3529 -DE/DX = 0.0 ! ! D97 D(29,20,21,22) -65.4219 -DE/DX = 0.0 ! ! D98 D(29,20,21,23) 171.3691 -DE/DX = 0.0 ! ! D99 D(29,20,21,24) 52.5393 -DE/DX = 0.0 ! ! D100 D(19,20,25,26) -179.3337 -DE/DX = 0.0 ! ! D101 D(19,20,25,27) 62.3318 -DE/DX = 0.0 ! ! D102 D(19,20,25,28) -60.4504 -DE/DX = 0.0 ! ! D103 D(21,20,25,26) 60.2772 -DE/DX = 0.0 ! ! D104 D(21,20,25,27) -58.0573 -DE/DX = 0.0 ! ! D105 D(21,20,25,28) 179.1605 -DE/DX = 0.0 ! ! D106 D(29,20,25,26) -56.2587 -DE/DX = 0.0 ! ! D107 D(29,20,25,27) -174.5931 -DE/DX = 0.0 ! ! D108 D(29,20,25,28) 62.6247 -DE/DX = 0.0 ! ! D109 D(19,20,29,30) 73.1962 -DE/DX = 0.0 ! ! D110 D(19,20,29,31) -49.3657 -DE/DX = 0.0 ! ! D111 D(19,20,29,32) -167.7022 -DE/DX = 0.0 ! ! D112 D(21,20,29,30) -165.4009 -DE/DX = 0.0 ! ! D113 D(21,20,29,31) 72.0373 -DE/DX = 0.0 ! ! D114 D(21,20,29,32) -46.2993 -DE/DX = 0.0 ! ! D115 D(25,20,29,30) -48.7958 -DE/DX = 0.0 ! ! D116 D(25,20,29,31) -171.3577 -DE/DX = 0.0 ! ! D117 D(25,20,29,32) 70.3058 -DE/DX = 0.0 ! ! D118 D(41,33,34,35) 4.3564 -DE/DX = 0.0 ! ! D119 D(41,33,34,42) -172.5635 -DE/DX = 0.0 ! ! D120 D(56,33,34,35) 178.5361 -DE/DX = 0.0 ! ! D121 D(56,33,34,42) 1.6162 -DE/DX = 0.0 ! ! D122 D(34,33,41,39) -4.043 -DE/DX = 0.0 ! ! D123 D(34,33,41,46) 175.632 -DE/DX = 0.0 ! ! D124 D(56,33,41,39) -178.0749 -DE/DX = 0.0 ! ! D125 D(56,33,41,46) 1.6001 -DE/DX = 0.0 ! ! D126 D(34,33,56,1) -87.206 -DE/DX = 0.0 ! ! D127 D(34,33,56,19) 99.2666 -DE/DX = 0.0 ! ! D128 D(41,33,56,1) 87.029 -DE/DX = 0.0 ! ! D129 D(41,33,56,19) -86.4985 -DE/DX = 0.0 ! ! D130 D(33,34,35,36) 179.0439 -DE/DX = 0.0 ! ! D131 D(33,34,35,37) -1.8126 -DE/DX = 0.0 ! ! D132 D(42,34,35,36) -3.9883 -DE/DX = 0.0 ! ! D133 D(42,34,35,37) 175.1553 -DE/DX = 0.0 ! ! D134 D(33,34,42,43) -46.137 -DE/DX = 0.0 ! ! D135 D(33,34,42,44) -167.5293 -DE/DX = 0.0 ! ! D136 D(33,34,42,45) 73.1028 -DE/DX = 0.0 ! ! D137 D(35,34,42,43) 136.9944 -DE/DX = 0.0 ! ! D138 D(35,34,42,44) 15.6021 -DE/DX = 0.0 ! ! D139 D(35,34,42,45) -103.7658 -DE/DX = 0.0 ! ! D140 D(34,35,37,38) 179.9104 -DE/DX = 0.0 ! ! D141 D(34,35,37,39) -0.9441 -DE/DX = 0.0 ! ! D142 D(36,35,37,38) -0.9557 -DE/DX = 0.0 ! ! D143 D(36,35,37,39) 178.1898 -DE/DX = 0.0 ! ! D144 D(35,37,39,40) -178.6408 -DE/DX = 0.0 ! ! D145 D(35,37,39,41) 1.2682 -DE/DX = 0.0 ! ! D146 D(38,37,39,40) 0.5043 -DE/DX = 0.0 ! ! D147 D(38,37,39,41) -179.5866 -DE/DX = 0.0 ! ! D148 D(37,39,41,33) 1.1871 -DE/DX = 0.0 ! ! D149 D(37,39,41,46) -178.4986 -DE/DX = 0.0 ! ! D150 D(40,39,41,33) -178.9027 -DE/DX = 0.0 ! ! D151 D(40,39,41,46) 1.4116 -DE/DX = 0.0 ! ! D152 D(33,41,46,47) 132.0255 -DE/DX = 0.0 ! ! D153 D(33,41,46,48) 11.1479 -DE/DX = 0.0 ! ! D154 D(33,41,46,49) -108.618 -DE/DX = 0.0 ! ! D155 D(39,41,46,47) -48.303 -DE/DX = 0.0 ! ! D156 D(39,41,46,48) -169.1807 -DE/DX = 0.0 ! ! D157 D(39,41,46,49) 71.0535 -DE/DX = 0.0 ! ! D158 D(58,50,57,2) 7.7935 -DE/DX = 0.0 ! ! D159 D(58,50,57,17) 158.7415 -DE/DX = 0.0 ! ! D160 D(59,50,57,2) -169.9915 -DE/DX = 0.0 ! ! D161 D(59,50,57,17) -19.0435 -DE/DX = 0.0 ! ! D162 D(57,50,58,2) -7.818 -DE/DX = 0.0 ! ! D163 D(57,50,58,63) -173.6751 -DE/DX = 0.0 ! ! D164 D(59,50,58,2) 169.8515 -DE/DX = 0.0 ! ! D165 D(59,50,58,63) 3.9945 -DE/DX = 0.0 ! ! D166 D(57,50,59,60) 70.5843 -DE/DX = 0.0 ! ! D167 D(57,50,59,61) -45.9749 -DE/DX = 0.0 ! ! D168 D(57,50,59,62) -168.0394 -DE/DX = 0.0 ! ! D169 D(58,50,59,60) -106.82 -DE/DX = 0.0 ! ! D170 D(58,50,59,61) 136.6209 -DE/DX = 0.0 ! ! D171 D(58,50,59,62) 14.5563 -DE/DX = 0.0 ! ! D172 D(2,58,63,64) 74.3504 -DE/DX = 0.0 ! ! D173 D(2,58,63,72) -101.3296 -DE/DX = 0.0 ! ! D174 D(50,58,63,64) -128.5834 -DE/DX = 0.0 ! ! D175 D(50,58,63,72) 55.7367 -DE/DX = 0.0 ! ! D176 D(58,63,64,65) -3.4197 -DE/DX = 0.0 ! ! D177 D(58,63,64,66) 178.7167 -DE/DX = 0.0 ! ! D178 D(72,63,64,65) 172.265 -DE/DX = 0.0 ! ! D179 D(72,63,64,66) -5.5986 -DE/DX = 0.0 ! ! D180 D(58,63,72,70) -178.8593 -DE/DX = 0.0 ! ! D181 D(58,63,72,73) 4.1667 -DE/DX = 0.0 ! ! D182 D(64,63,72,70) 5.5899 -DE/DX = 0.0 ! ! D183 D(64,63,72,73) -171.3842 -DE/DX = 0.0 ! ! D184 D(63,64,65,77) 161.3077 -DE/DX = 0.0 ! ! D185 D(63,64,65,78) 40.4995 -DE/DX = 0.0 ! ! D186 D(63,64,65,79) -79.2753 -DE/DX = 0.0 ! ! D187 D(66,64,65,77) -20.862 -DE/DX = 0.0 ! ! D188 D(66,64,65,78) -141.6703 -DE/DX = 0.0 ! ! D189 D(66,64,65,79) 98.5549 -DE/DX = 0.0 ! ! D190 D(63,64,66,67) -178.5049 -DE/DX = 0.0 ! ! D191 D(63,64,66,68) 1.744 -DE/DX = 0.0 ! ! D192 D(65,64,66,67) 3.6104 -DE/DX = 0.0 ! ! D193 D(65,64,66,68) -176.1407 -DE/DX = 0.0 ! ! D194 D(64,66,68,69) -179.7018 -DE/DX = 0.0 ! ! D195 D(64,66,68,70) 2.0029 -DE/DX = 0.0 ! ! D196 D(67,66,68,69) 0.5501 -DE/DX = 0.0 ! ! D197 D(67,66,68,70) -177.7451 -DE/DX = 0.0 ! ! D198 D(66,68,70,71) 176.7323 -DE/DX = 0.0 ! ! D199 D(66,68,70,72) -1.9937 -DE/DX = 0.0 ! ! D200 D(69,68,70,71) -1.5631 -DE/DX = 0.0 ! ! D201 D(69,68,70,72) 179.711 -DE/DX = 0.0 ! ! D202 D(68,70,72,63) -1.7568 -DE/DX = 0.0 ! ! D203 D(68,70,72,73) 175.3558 -DE/DX = 0.0 ! ! D204 D(71,70,72,63) 179.5007 -DE/DX = 0.0 ! ! D205 D(71,70,72,73) -3.3867 -DE/DX = 0.0 ! ! D206 D(63,72,73,74) -99.442 -DE/DX = 0.0 ! ! D207 D(63,72,73,75) 141.8143 -DE/DX = 0.0 ! ! D208 D(63,72,73,76) 22.6655 -DE/DX = 0.0 ! ! D209 D(70,72,73,74) 83.5956 -DE/DX = 0.0 ! ! D210 D(70,72,73,75) -35.1481 -DE/DX = 0.0 ! ! D211 D(70,72,73,76) -154.2969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 29 14:10:56 2023, MaxMem= 1073741824 cpu: 0.8 elap: 0.2 (Enter /opt/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.155690D+01 0.395725D+01 0.132000D+02 x 0.111939D+01 0.284522D+01 0.949062D+01 y 0.107731D+01 0.273824D+01 0.913379D+01 z -0.101554D+00 -0.258126D+00 -0.861015D+00 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 0.502736D+03 0.744978D+02 0.828900D+02 aniso 0.183254D+03 0.271555D+02 0.302145D+02 xx 0.564605D+03 0.836658D+02 0.930908D+02 yx -0.129193D+02 -0.191445D+01 -0.213011D+01 yy 0.560119D+03 0.830010D+02 0.923511D+02 zx -0.175113D+02 -0.259491D+01 -0.288723D+01 zy 0.705741D+01 0.104580D+01 0.116361D+01 zz 0.383485D+03 0.568266D+02 0.632281D+02 ---------------------------------------------------------------------- Dipole orientation: 13 -0.50272002 -3.61301014 1.71581435 13 -0.08019488 4.96551758 -3.66654052 6 -1.62553112 1.30563542 4.46780943 6 -1.67303009 0.43663671 6.93926137 1 -0.59354671 -1.24086966 7.39573373 6 -3.08896155 1.62052545 8.84933504 1 -3.05409931 0.86786862 10.75612028 6 -4.51399728 3.69949412 8.25536392 1 -5.62970219 4.65771238 9.68575077 6 -4.57864551 4.64570096 5.74800900 6 -6.07942236 6.80717204 5.24179955 1 -7.13483320 7.64043211 6.79155650 6 -6.18784372 7.82205464 2.86102015 1 -7.32977905 9.47865813 2.46633223 6 -4.79751297 6.68322609 0.90361427 1 -4.87594940 7.47255951 -0.98464634 6 -3.30290413 4.56952798 1.29720578 6 -3.13085537 3.45061256 3.76132424 6 2.38826294 -0.58415911 3.26923830 6 4.25028273 1.33712162 4.41394578 6 6.76137620 1.34915641 2.91636361 1 6.45528431 1.74927495 0.92028652 1 7.79427895 -0.41868069 3.10145215 1 7.94465221 2.86062515 3.68170365 6 4.87063927 0.59831734 7.17007588 1 6.17641171 2.00457490 7.94108804 1 5.79893854 -1.24072810 7.26654604 1 3.18738435 0.57513456 8.36209623 6 3.17932533 4.04599186 4.34801594 1 1.68470754 4.34237507 5.73095479 1 2.45588020 4.52342306 2.47665932 1 4.71121202 5.36121754 4.78535201 6 5.25863208 -4.30024541 2.46149005 6 5.90304060 -5.90317538 4.49029658 6 8.16346571 -7.26106770 4.34632326 1 8.69223309 -8.47839503 5.91189032 6 9.71118581 -7.09592757 2.22265215 1 11.46287162 -8.16082818 2.14112423 6 8.98755519 -5.58881289 0.19461001 1 10.16690633 -5.48612347 -1.48288660 6 6.74635335 -4.18586546 0.26164840 6 4.15795207 -6.26885752 6.71436030 1 3.39614583 -4.49292102 7.43619490 1 5.13879843 -7.22493136 8.25957709 1 2.52984369 -7.43301605 6.18626627 6 6.00756197 -2.62974711 -2.00650081 1 7.59495706 -1.48469070 -2.67140959 1 4.43989184 -1.35678288 -1.61769549 1 5.42430685 -3.86011415 -3.56345073 6 -3.06935726 1.96527272 -2.46120068 53 -3.32909617 -5.97720816 4.72547214 53 -0.98290301 -5.18830317 -2.72651297 53 4.64552719 4.95880407 -3.36896314 53 -1.85550705 8.88022480 -5.71050069 7 -0.09672683 -0.11046545 2.74768748 7 2.92054116 -2.96978149 2.59975975 7 -2.00362183 3.65320732 -0.87795167 7 -1.94286904 2.04583829 -4.72341010 6 -5.26380680 0.35454269 -1.71927440 1 -6.94650243 1.54426020 -1.55872638 1 -4.93239844 -0.46065374 0.14691378 1 -5.59166476 -1.14023161 -3.09202529 6 -2.68396669 0.72988136 -6.94042253 6 -0.83345675 -0.70044877 -8.22124142 6 1.87493500 -0.71545826 -7.35423107 6 -1.54379034 -2.04583997 -10.37423006 1 -0.13596687 -3.18599492 -11.33869179 6 -4.00905150 -1.93526665 -11.29430131 1 -4.53476234 -3.00050667 -12.96689229 6 -5.77245213 -0.40136294 -10.09770053 1 -7.66971485 -0.22814009 -10.86305645 6 -5.14575464 0.98393971 -7.93019518 6 -7.08834905 2.76768311 -6.83890928 1 -8.43659554 1.79979534 -5.60105528 1 -8.18280952 3.62367129 -8.36752685 1 -6.22051988 4.30418815 -5.76961927 1 2.88273117 -2.34359672 -8.12703788 1 2.02416414 -0.78289773 -5.30315318 1 2.86255764 0.99179403 -7.98809970 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.155690D+01 0.395725D+01 0.132000D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.155690D+01 0.395725D+01 0.132000D+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 0.502736D+03 0.744978D+02 0.828900D+02 aniso 0.183254D+03 0.271555D+02 0.302145D+02 xx 0.492509D+03 0.729823D+02 0.812038D+02 yx -0.965810D+02 -0.143118D+02 -0.159241D+02 yy 0.465863D+03 0.690337D+02 0.768104D+02 zx 0.402517D+00 0.596469D-01 0.663661D-01 zy -0.496171D+01 -0.735250D+00 -0.818076D+00 zz 0.549837D+03 0.814774D+02 0.906558D+02 ---------------------------------------------------------------------- 1\1\GINC-I007\Freq\RB3LYP\Gen\C33H36Al2I4N4\NVILLEGAS\29-Oct-2023\0\\# P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\pro ducto sn\\0,1\Al,1.5514785694,-0.1627500114,1.4550102921\Al,-2.8124749 802,-0.0382520959,-1.6611370845\C,0.9476623578,2.4307977844,-0.0138291 764\C,2.121490279,3.124828591,0.2371332668\H,3.0229534236,2.5549399102 ,0.4249114423\C,2.1798725046,4.5286102908,0.2764234468\H,3.1255753055, 5.0227133749,0.4729400693\C,1.0312920272,5.2491007515,0.0778620699\H,1 .0417386764,6.3344296594,0.1021151519\C,-0.2044675323,4.5934380554,-0. 1574633156\C,-1.3608085349,5.3886917054,-0.3604463011\H,-1.2554900464, 6.4684938281,-0.3174982004\C,-2.5781053868,4.8094320561,-0.6086331014\ H,-3.4649462058,5.4141375865,-0.7671287721\C,-2.6732423962,3.407160256 2,-0.6530487008\H,-3.6325334826,2.9415797056,-0.847055751\C,-1.5746630 901,2.5847382288,-0.4613245657\C,-0.2813081764,3.1497402925,-0.2021294 642\C,1.9732813665,0.3736690777,-0.8076127302\C,2.3081308992,0.7643349 949,-2.2590807421\C,2.3289126617,-0.4881492636,-3.1671950777\H,1.38437 08426,-1.0295580307,-3.1283464477\H,3.1415447942,-1.1676074395,-2.9192 50669\H,2.4742972255,-0.1510164726,-4.1972657882\C,3.711573371,1.40811 69179,-2.3197177669\H,3.9177223214,1.6856689889,-3.3580658456\H,4.4858 015763,0.7072894939,-2.0028416628\H,3.7734856652,2.3126840868,-1.71194 34325\C,1.2668010368,1.7410477466,-2.8412347455\H,1.3559688182,2.74488 33163,-2.4288360606\H,0.2492192311,1.3828074564,-2.6762093488\H,1.4251 176127,1.8092380474,-3.9207624105\C,3.3914962762,-1.6897313348,-0.5111 177876\C,4.7672745193,-1.5420983724,-0.2393862576\C,5.6296016472,-2.58 19508391,-0.5972293891\H,6.6931759462,-2.4718376853,-0.4067047792\C,5. 141182964,-3.7528428177,-1.1732584289\H,5.8244163224,-4.5509195526,-1. 446979936\C,3.7739422899,-3.9026161258,-1.3797901666\H,3.3857372776,-4 .8225062524,-1.8081986171\C,2.8742011963,-2.8847188593,-1.0431030484\C ,5.3036861668,-0.3306240457,0.4817024775\H,4.897955161,0.6066583471,0. 0963430796\H,6.3928702616,-0.287849989,0.4052638098\H,5.0455324107,-0. 3659526734,1.5456567087\C,1.3982190985,-3.1054924599,-1.2535221881\H,1 .1982187521,-3.5004663111,-2.2538121856\H,0.816822963,-2.1930205759,-1 .1366059182\H,1.0144050233,-3.8289172482,-0.5273483217\C,-2.2159253219 ,0.4705323209,0.5331403248\I,2.6938883012,1.1250489276,3.2921723283\I, 0.1913848938,-2.0607683012,2.3678644916\I,-1.5795702872,-1.2619767041, 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