commit 787d17eccdde215ac9ad580cd20c6bc4c3084918 Author: Vitor Hideyoshi Nakazone Batista Date: Mon Dec 5 10:58:45 2022 -0300 Initial commit diff --git a/DC-MBI-3x3x3.gjf b/DC-MBI-3x3x3.gjf new file mode 100644 index 0000000..825cfbf --- /dev/null +++ b/DC-MBI-3x3x3.gjf @@ -0,0 +1,1953 @@ +%mem=42GB +%Nprocs=20 +#p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm CHARGE + +DC-MBI UAEnvolvida passo 1 + +0 1 +Cl 0.529511 -1.626652 1.247344 +Cl 0.362927 -1.511555 4.375374 +N 3.703161 2.470259 1.679277 +N 3.582138 2.531106 3.906529 +C 4.112504 3.089530 2.782505 +C 5.072999 4.218889 2.804341 +C 2.860414 1.456338 2.124311 +C 2.790648 1.491595 3.517643 +C 2.019660 0.586857 4.234066 +C 1.332677 -0.367923 3.533240 +C 1.403867 -0.417396 2.127431 +C 2.171295 0.490754 1.403730 +H 2.221128 0.451516 0.476228 +H 1.970539 0.627801 5.162607 +H 3.801546 2.769374 4.720692 +H 5.682386 4.106863 3.538439 +H 4.594603 5.044583 2.908321 +H 5.565634 4.235948 1.980819 + + +Cl -13.708489 -7.313252 -9.150656 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19.831066 +C 12.905323 0.367923 19.130240 +C 12.834133 0.417396 17.724431 +C 12.066705 -0.490754 17.000730 +H 12.016872 -0.451516 16.073228 +H 12.267461 -0.627801 20.759607 +H 10.436454 -2.769374 20.317692 +H 8.555614 -4.106863 19.135439 +H 9.643397 -5.044583 18.505321 +H 8.672366 -4.235948 17.577819 +Cl 13.708489 7.313252 -3.951656 +Cl 13.875073 7.198155 -0.823626 +N 10.534839 3.216341 -3.519723 +N 10.655862 3.155494 -1.292471 +C 10.125496 2.597070 -2.416495 +C 9.165001 1.467711 -2.394659 +C 11.377586 4.230262 -3.074689 +C 11.447352 4.195005 -1.681357 +C 12.218340 5.099743 -0.964934 +C 12.905323 6.054523 -1.665760 +C 12.834133 6.103996 -3.071569 +C 12.066705 5.195846 -3.795270 +H 12.016872 5.235084 -4.722772 +H 12.267461 5.058799 -0.036393 +H 10.436454 2.917226 -0.478308 +H 8.555614 1.579737 -1.660561 +H 9.643397 0.642017 -2.290679 +H 8.672366 1.450652 -3.218181 +Cl 13.708489 7.313252 6.446344 +Cl 13.875073 7.198155 9.574374 +N 10.534839 3.216341 6.878277 +N 10.655862 3.155494 9.105529 +C 10.125496 2.597070 7.981505 +C 9.165001 1.467711 8.003341 +C 11.377586 4.230262 7.323311 +C 11.447352 4.195005 8.716643 +C 12.218340 5.099743 9.433066 +C 12.905323 6.054523 8.732240 +C 12.834133 6.103996 7.326431 +C 12.066705 5.195846 6.602730 +H 12.016872 5.235084 5.675228 +H 12.267461 5.058799 10.361607 +H 10.436454 2.917226 9.919692 +H 8.555614 1.579737 8.737439 +H 9.643397 0.642017 8.107321 +H 8.672366 1.450652 7.179819 +Cl 13.708489 7.313252 16.844344 +Cl 13.875073 7.198155 19.972374 +N 10.534839 3.216341 17.276277 +N 10.655862 3.155494 19.503529 +C 10.125496 2.597070 18.379505 +C 9.165001 1.467711 18.401341 +C 11.377586 4.230262 17.721311 +C 11.447352 4.195005 19.114643 +C 12.218340 5.099743 19.831066 +C 12.905323 6.054523 19.130240 +C 12.834133 6.103996 17.724431 +C 12.066705 5.195846 17.000730 +H 12.016872 5.235084 16.073228 +H 12.267461 5.058799 20.759607 +H 10.436454 2.917226 20.317692 +H 8.555614 1.579737 19.135439 +H 9.643397 0.642017 18.505321 +H 8.672366 1.450652 17.577819 +Cl 13.708489 12.999852 -3.951656 +Cl 13.875073 12.884755 -0.823626 +N 10.534839 8.902941 -3.519723 +N 10.655862 8.842094 -1.292471 +C 10.125496 8.283670 -2.416495 +C 9.165001 7.154311 -2.394659 +C 11.377586 9.916862 -3.074689 +C 11.447352 9.881605 -1.681357 +C 12.218340 10.786343 -0.964934 +C 12.905323 11.741123 -1.665760 +C 12.834133 11.790596 -3.071569 +C 12.066705 10.882446 -3.795270 +H 12.016872 10.921684 -4.722772 +H 12.267461 10.745399 -0.036393 +H 10.436454 8.603826 -0.478308 +H 8.555614 7.266337 -1.660561 +H 9.643397 6.328617 -2.290679 +H 8.672366 7.137252 -3.218181 +Cl 13.708489 12.999852 6.446344 +Cl 13.875073 12.884755 9.574374 +N 10.534839 8.902941 6.878277 +N 10.655862 8.842094 9.105529 +C 10.125496 8.283670 7.981505 +C 9.165001 7.154311 8.003341 +C 11.377586 9.916862 7.323311 +C 11.447352 9.881605 8.716643 +C 12.218340 10.786343 9.433066 +C 12.905323 11.741123 8.732240 +C 12.834133 11.790596 7.326431 +C 12.066705 10.882446 6.602730 +H 12.016872 10.921684 5.675228 +H 12.267461 10.745399 10.361607 +H 10.436454 8.603826 9.919692 +H 8.555614 7.266337 8.737439 +H 9.643397 6.328617 8.107321 +H 8.672366 7.137252 7.179819 +Cl 13.708489 12.999852 16.844344 +Cl 13.875073 12.884755 19.972374 +N 10.534839 8.902941 17.276277 +N 10.655862 8.842094 19.503529 +C 10.125496 8.283670 18.379505 +C 9.165001 7.154311 18.401341 +C 11.377586 9.916862 17.721311 +C 11.447352 9.881605 19.114643 +C 12.218340 10.786343 19.831066 +C 12.905323 11.741123 19.130240 +C 12.834133 11.790596 17.724431 +C 12.066705 10.882446 17.000730 +H 12.016872 10.921684 16.073228 +H 12.267461 10.745399 20.759607 +H 10.436454 8.603826 20.317692 +H 8.555614 7.266337 19.135439 +H 9.643397 6.328617 18.505321 +H 8.672366 7.137252 17.577819 +Cl 27.946489 1.626652 -3.951656 +Cl 28.113073 1.511555 -0.823626 +N 24.772839 -2.470259 -3.519723 +N 24.893862 -2.531106 -1.292471 +C 24.363496 -3.089530 -2.416495 +C 23.403001 -4.218889 -2.394659 +C 25.615586 -1.456338 -3.074689 +C 25.685352 -1.491595 -1.681357 +C 26.456340 -0.586857 -0.964934 +C 27.143323 0.367923 -1.665760 +C 27.072133 0.417396 -3.071569 +C 26.304705 -0.490754 -3.795270 +H 26.254872 -0.451516 -4.722772 +H 26.505461 -0.627801 -0.036393 +H 24.674454 -2.769374 -0.478308 +H 22.793614 -4.106863 -1.660561 +H 23.881397 -5.044583 -2.290679 +H 22.910366 -4.235948 -3.218181 +Cl 27.946489 1.626652 6.446344 +Cl 28.113073 1.511555 9.574374 +N 24.772839 -2.470259 6.878277 +N 24.893862 -2.531106 9.105529 +C 24.363496 -3.089530 7.981505 +C 23.403001 -4.218889 8.003341 +C 25.615586 -1.456338 7.323311 +C 25.685352 -1.491595 8.716643 +C 26.456340 -0.586857 9.433066 +C 27.143323 0.367923 8.732240 +C 27.072133 0.417396 7.326431 +C 26.304705 -0.490754 6.602730 +H 26.254872 -0.451516 5.675228 +H 26.505461 -0.627801 10.361607 +H 24.674454 -2.769374 9.919692 +H 22.793614 -4.106863 8.737439 +H 23.881397 -5.044583 8.107321 +H 22.910366 -4.235948 7.179819 +Cl 27.946489 1.626652 16.844344 +Cl 28.113073 1.511555 19.972374 +N 24.772839 -2.470259 17.276277 +N 24.893862 -2.531106 19.503529 +C 24.363496 -3.089530 18.379505 +C 23.403001 -4.218889 18.401341 +C 25.615586 -1.456338 17.721311 +C 25.685352 -1.491595 19.114643 +C 26.456340 -0.586857 19.831066 +C 27.143323 0.367923 19.130240 +C 27.072133 0.417396 17.724431 +C 26.304705 -0.490754 17.000730 +H 26.254872 -0.451516 16.073228 +H 26.505461 -0.627801 20.759607 +H 24.674454 -2.769374 20.317692 +H 22.793614 -4.106863 19.135439 +H 23.881397 -5.044583 18.505321 +H 22.910366 -4.235948 17.577819 +Cl 27.946489 7.313252 -3.951656 +Cl 28.113073 7.198155 -0.823626 +N 24.772839 3.216341 -3.519723 +N 24.893862 3.155494 -1.292471 +C 24.363496 2.597070 -2.416495 +C 23.403001 1.467711 -2.394659 +C 25.615586 4.230262 -3.074689 +C 25.685352 4.195005 -1.681357 +C 26.456340 5.099743 -0.964934 +C 27.143323 6.054523 -1.665760 +C 27.072133 6.103996 -3.071569 +C 26.304705 5.195846 -3.795270 +H 26.254872 5.235084 -4.722772 +H 26.505461 5.058799 -0.036393 +H 24.674454 2.917226 -0.478308 +H 22.793614 1.579737 -1.660561 +H 23.881397 0.642017 -2.290679 +H 22.910366 1.450652 -3.218181 +Cl 27.946489 7.313252 6.446344 +Cl 28.113073 7.198155 9.574374 +N 24.772839 3.216341 6.878277 +N 24.893862 3.155494 9.105529 +C 24.363496 2.597070 7.981505 +C 23.403001 1.467711 8.003341 +C 25.615586 4.230262 7.323311 +C 25.685352 4.195005 8.716643 +C 26.456340 5.099743 9.433066 +C 27.143323 6.054523 8.732240 +C 27.072133 6.103996 7.326431 +C 26.304705 5.195846 6.602730 +H 26.254872 5.235084 5.675228 +H 26.505461 5.058799 10.361607 +H 24.674454 2.917226 9.919692 +H 22.793614 1.579737 8.737439 +H 23.881397 0.642017 8.107321 +H 22.910366 1.450652 7.179819 +Cl 27.946489 7.313252 16.844344 +Cl 28.113073 7.198155 19.972374 +N 24.772839 3.216341 17.276277 +N 24.893862 3.155494 19.503529 +C 24.363496 2.597070 18.379505 +C 23.403001 1.467711 18.401341 +C 25.615586 4.230262 17.721311 +C 25.685352 4.195005 19.114643 +C 26.456340 5.099743 19.831066 +C 27.143323 6.054523 19.130240 +C 27.072133 6.103996 17.724431 +C 26.304705 5.195846 17.000730 +H 26.254872 5.235084 16.073228 +H 26.505461 5.058799 20.759607 +H 24.674454 2.917226 20.317692 +H 22.793614 1.579737 19.135439 +H 23.881397 0.642017 18.505321 +H 22.910366 1.450652 17.577819 +Cl 27.946489 12.999852 -3.951656 +Cl 28.113073 12.884755 -0.823626 +N 24.772839 8.902941 -3.519723 +N 24.893862 8.842094 -1.292471 +C 24.363496 8.283670 -2.416495 +C 23.403001 7.154311 -2.394659 +C 25.615586 9.916862 -3.074689 +C 25.685352 9.881605 -1.681357 +C 26.456340 10.786343 -0.964934 +C 27.143323 11.741123 -1.665760 +C 27.072133 11.790596 -3.071569 +C 26.304705 10.882446 -3.795270 +H 26.254872 10.921684 -4.722772 +H 26.505461 10.745399 -0.036393 +H 24.674454 8.603826 -0.478308 +H 22.793614 7.266337 -1.660561 +H 23.881397 6.328617 -2.290679 +H 22.910366 7.137252 -3.218181 +Cl 27.946489 12.999852 6.446344 +Cl 28.113073 12.884755 9.574374 +N 24.772839 8.902941 6.878277 +N 24.893862 8.842094 9.105529 +C 24.363496 8.283670 7.981505 +C 23.403001 7.154311 8.003341 +C 25.615586 9.916862 7.323311 +C 25.685352 9.881605 8.716643 +C 26.456340 10.786343 9.433066 +C 27.143323 11.741123 8.732240 +C 27.072133 11.790596 7.326431 +C 26.304705 10.882446 6.602730 +H 26.254872 10.921684 5.675228 +H 26.505461 10.745399 10.361607 +H 24.674454 8.603826 9.919692 +H 22.793614 7.266337 8.737439 +H 23.881397 6.328617 8.107321 +H 22.910366 7.137252 7.179819 +Cl 27.946489 12.999852 16.844344 +Cl 28.113073 12.884755 19.972374 +N 24.772839 8.902941 17.276277 +N 24.893862 8.842094 19.503529 +C 24.363496 8.283670 18.379505 +C 23.403001 7.154311 18.401341 +C 25.615586 9.916862 17.721311 +C 25.685352 9.881605 19.114643 +C 26.456340 10.786343 19.831066 +C 27.143323 11.741123 19.130240 +C 27.072133 11.790596 17.724431 +C 26.304705 10.882446 17.000730 +H 26.254872 10.921684 16.073228 +H 26.505461 10.745399 20.759607 +H 24.674454 8.603826 20.317692 +H 22.793614 7.266337 19.135439 +H 23.881397 6.328617 18.505321 +H 22.910366 7.137252 17.577819 diff --git a/DC-MBI-UNIT-ASS.log b/DC-MBI-UNIT-ASS.log new file mode 100644 index 0000000..b31e37f --- /dev/null +++ b/DC-MBI-UNIT-ASS.log @@ -0,0 +1,848 @@ + Entering Gaussian System, Link 0=g16 + Input=1-DC-MBI-UNIT-ASS.gjf + Output=1-DC-MBI-UNIT-ASS.log + Initial command: + /opt/ohpc/pub/apps/gaussian/16b01/g16/l1.exe "/scratch/local/Gau-17233.inp" -scrdir="/scratch/local/" + Entering Link 1 = /opt/ohpc/pub/apps/gaussian/16b01/g16/l1.exe PID= 17234. + + 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 + 16-Nov-2022 + ****************************************** + %mem=42GB + %Nprocs=20 + Will use up to 20 processors via shared memory. + ---------------------------------------------------------- + #p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm + ---------------------------------------------------------- + 1/30=1,38=1,172=1/1; + 2/12=2,15=1,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,25=1,30=1,74=-40/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,15=8,20=3,22=-1,28=1/1,2; + 99/5=1,9=1/99; + Leave Link 1 at Wed Nov 16 10:43:17 2022, MaxMem= 5637144576 cpu: 1.9 elap: 0.2 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l101.exe) + ------------------------- + DAST UAEnvolvida passo 15 + ------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl 0.52951 -1.62665 1.24734 + Cl 0.36293 -1.51156 4.37537 + N 3.70316 2.47026 1.67928 + N 3.58214 2.53111 3.90653 + C 4.1125 3.08953 2.78251 + C 5.073 4.21889 2.80434 + C 2.86041 1.45634 2.12431 + C 2.79065 1.4916 3.51764 + C 2.01966 0.58686 4.23407 + C 1.33268 -0.36792 3.53324 + C 1.40387 -0.4174 2.12743 + C 2.1713 0.49075 1.40373 + H 2.22113 0.45152 0.47623 + H 1.97054 0.6278 5.16261 + H 3.80155 2.76937 4.72069 + H 5.68239 4.10686 3.53844 + H 4.5946 5.04458 2.90832 + H 5.56563 4.23595 1.98082 + + ITRead= 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 + NAtoms= 18 NQM= 18 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= 35 35 14 14 12 12 12 12 12 12 + AtmWgt= 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 3 3 2 2 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= -8.1650000 -8.1650000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.8218740 0.8218740 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 17.0000000 17.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 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 + NQMom= 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 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.8 elap: 0.2 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.529511 -1.626652 1.247344 + 2 17 0 0.362927 -1.511555 4.375374 + 3 7 0 3.703161 2.470259 1.679277 + 4 7 0 3.582138 2.531106 3.906529 + 5 6 0 4.112504 3.089530 2.782505 + 6 6 0 5.072999 4.218889 2.804341 + 7 6 0 2.860414 1.456338 2.124311 + 8 6 0 2.790648 1.491595 3.517643 + 9 6 0 2.019660 0.586857 4.234066 + 10 6 0 1.332677 -0.367923 3.533240 + 11 6 0 1.403867 -0.417396 2.127431 + 12 6 0 2.171295 0.490754 1.403730 + 13 1 0 2.221128 0.451516 0.476228 + 14 1 0 1.970539 0.627801 5.162607 + 15 1 0 3.801546 2.769374 4.720692 + 16 1 0 5.682386 4.106863 3.538439 + 17 1 0 4.594603 5.044583 2.908321 + 18 1 0 5.565634 4.235948 1.980819 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Cl 0.000000 + 2 Cl 3.134576 0.000000 + 3 N 5.200317 5.854993 0.000000 + 4 N 5.803167 5.189050 2.231367 0.000000 + 5 C 6.118573 6.145449 1.329726 1.362555 0.000000 + 6 C 7.565572 7.582276 2.489966 2.507209 1.482727 + 7 C 3.963207 4.484765 1.391515 2.202797 2.160617 + 8 C 4.471069 3.955811 2.273775 1.363184 2.200256 + 9 C 4.005081 2.677324 3.592816 2.515695 3.570770 + 10 C 2.730347 1.719738 4.136623 3.688331 4.499447 + 11 C 1.732441 2.708134 3.718353 4.074766 4.479327 + 12 C 2.683900 4.013739 2.518130 3.523850 3.524620 + 13 H 2.788363 4.744460 2.778322 4.236037 3.981876 + 14 H 4.742194 2.789444 4.304674 2.792410 4.038937 + 15 H 6.488097 5.501790 3.057671 0.876227 1.988910 + 16 H 8.042041 7.782270 3.170534 2.651328 2.017655 + 17 H 7.986814 7.939916 2.988706 2.887745 2.017543 + 18 H 7.763414 8.113929 2.584065 3.247938 2.017068 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 3.604117 0.000000 + 8 C 3.627128 1.395523 0.000000 + 9 C 4.955668 2.431857 1.387889 0.000000 + 10 C 5.963233 2.765319 2.362992 1.369200 0.000000 + 11 C 5.951124 2.373272 2.738631 2.413635 1.408480 + 12 C 4.927534 1.387975 2.419485 2.836024 2.444467 + 13 H 5.267483 2.033355 3.264402 3.765668 3.287271 + 14 H 5.299301 3.272552 2.030917 0.930740 2.013249 + 15 H 2.718472 3.057938 2.025330 2.859249 4.165092 + 16 H 0.960626 4.121719 3.899001 5.127368 6.240489 + 17 H 0.959919 4.061722 4.031036 5.315943 6.350268 + 18 H 0.959775 3.881370 4.194502 5.564793 6.443878 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.391914 0.000000 + 13 H 2.037006 0.929668 0.000000 + 14 H 3.259731 3.766728 4.696384 0.000000 + 15 H 4.757034 4.341896 5.087795 2.852054 0.000000 + 16 H 6.384793 5.473663 5.892283 5.340375 2.593098 + 17 H 6.373680 5.373414 5.713556 5.610301 3.014997 + 18 H 6.244630 5.087342 5.269861 6.005598 3.573479 + 16 17 18 + 16 H 0.000000 + 17 H 1.568324 0.000000 + 18 H 1.567314 1.567499 0.000000 + Symmetry turned off by external request. + Stoichiometry C8H6Cl2N2 + Framework group C1[X(C8H6Cl2N2)] + Deg. of freedom 48 + Full point group C1 NOp 1 + Rotational constants (GHZ): 1.7084129 0.4124602 0.3328113 + Leave Link 202 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.5 elap: 0.1 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 40 primitive shells out of 398 were deleted. + 338 basis functions, 658 primitive gaussians, 362 cartesian basis functions + 51 alpha electrons 51 beta electrons + nuclear repulsion energy 835.4499809625 Hartrees. + IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 + DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 + NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.5 elap: 0.2 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 338 RedAO= T EigKep= 1.82D-06 NBF= 338 + NBsUse= 337 1.00D-06 EigRej= 8.38D-07 NBFU= 337 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 361 361 361 361 361 MxSgAt= 18 MxSgA2= 18. + Leave Link 302 at Wed Nov 16 10:43:20 2022, MaxMem= 5637144576 cpu: 24.4 elap: 2.3 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Nov 16 10:43:20 2022, MaxMem= 5637144576 cpu: 2.6 elap: 0.2 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1308.35056237338 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Wed Nov 16 10:43:23 2022, MaxMem= 5637144576 cpu: 40.1 elap: 2.3 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l502.exe) + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 5637144576 LenX= 5636872714 LenY= 5636741229 + 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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -1337.73360526009 + DIIS: error= 2.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1337.73360526009 IErMin= 1 ErrMin= 2.76D-02 + ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-01 BMatP= 5.55D-01 + IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.388 Goal= None Shift= 0.000 + GapD= 0.388 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.43D-02 MaxDP=6.78D+00 OVMax= 2.28D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.51D-02 CP: 8.60D-01 + E= -1337.93790506986 Delta-E= -0.204299809770 Rises=F Damp=T + DIIS: error= 7.69D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1337.93790506986 IErMin= 2 ErrMin= 7.69D-03 + ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-02 BMatP= 5.55D-01 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02 + Coeff-Com: -0.162D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.150D+00 0.115D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=3.72D-02 MaxDP=2.98D+00 DE=-2.04D-01 OVMax= 1.48D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.13D-02 CP: 7.35D-01 9.54D-01 + E= -1338.12177874285 Delta-E= -0.183873672995 Rises=F Damp=F + DIIS: error= 4.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1338.12177874285 IErMin= 3 ErrMin= 4.05D-03 + ErrMax= 4.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 5.37D-02 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02 + Coeff-Com: -0.128D+00 0.435D+00 0.694D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D+00 0.417D+00 0.706D+00 + Gap= 0.288 Goal= None Shift= 0.000 + RMSDP=5.34D-03 MaxDP=2.22D-01 DE=-1.84D-01 OVMax= 4.17D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.25D-03 CP: 7.24D-01 1.13D+00 7.49D-01 + E= -1338.13580118171 Delta-E= -0.014022438855 Rises=F Damp=F + DIIS: error= 1.68D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1338.13580118171 IErMin= 4 ErrMin= 1.68D-03 + ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 + Coeff-Com: -0.416D-01 0.886D-01 0.342D+00 0.611D+00 + Coeff-En: 0.000D+00 0.000D+00 0.746D-01 0.925D+00 + Coeff: -0.409D-01 0.871D-01 0.337D+00 0.616D+00 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=1.11D-03 MaxDP=7.58D-02 DE=-1.40D-02 OVMax= 1.60D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.66D-04 CP: 7.23D-01 1.11D+00 7.97D-01 7.61D-01 + E= -1338.13846012744 Delta-E= -0.002658945732 Rises=F Damp=F + DIIS: error= 5.08D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1338.13846012744 IErMin= 5 ErrMin= 5.08D-04 + ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.91D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 + Coeff-Com: -0.115D-01 0.156D-01 0.128D+00 0.314D+00 0.554D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.156D-01 0.128D+00 0.312D+00 0.556D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=3.66D-04 MaxDP=1.78D-02 DE=-2.66D-03 OVMax= 4.84D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.32D-04 CP: 7.23D-01 1.10D+00 8.08D-01 7.88D-01 7.15D-01 + E= -1338.13867206928 Delta-E= -0.000211941844 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1338.13867206928 IErMin= 6 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 2.21D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: 0.165D-02-0.712D-02 0.791D-02 0.495D-01 0.222D+00 0.727D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.164D-02-0.711D-02 0.790D-02 0.494D-01 0.221D+00 0.727D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=7.38D-05 MaxDP=3.71D-03 DE=-2.12D-04 OVMax= 1.65D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.89D-05 CP: 7.23D-01 1.10D+00 8.09D-01 7.92D-01 7.58D-01 + CP: 1.09D+00 + E= -1338.13869139904 Delta-E= -0.000019329762 Rises=F Damp=F + DIIS: error= 6.34D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -1338.13869139904 IErMin= 7 ErrMin= 6.34D-05 + ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.54D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.606D-02-0.195D-01-0.364D-01-0.673D-02 0.283D+00 + Coeff-Com: 0.783D+00 + Coeff: 0.297D-02-0.606D-02-0.195D-01-0.364D-01-0.673D-02 0.283D+00 + Coeff: 0.783D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=6.26D-05 MaxDP=3.76D-03 DE=-1.93D-05 OVMax= 9.18D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.38D-05 CP: 7.23D-01 1.10D+00 8.09D-01 7.94D-01 7.90D-01 + CP: 1.13D+00 1.01D+00 + E= -1338.13869497382 Delta-E= -0.000003574779 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -1338.13869497382 IErMin= 8 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.753D-03-0.120D-02-0.661D-02-0.167D-01-0.197D-01 0.312D-01 + Coeff-Com: 0.268D+00 0.744D+00 + Coeff: 0.753D-03-0.120D-02-0.661D-02-0.167D-01-0.197D-01 0.312D-01 + Coeff: 0.268D+00 0.744D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=2.12D-05 MaxDP=1.82D-03 DE=-3.57D-06 OVMax= 4.44D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.20D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.96D-01 7.90D-01 + CP: 1.14D+00 1.02D+00 8.64D-01 + E= -1338.13869539092 Delta-E= -0.000000417093 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -1338.13869539092 IErMin= 9 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-03 0.862D-03 0.164D-02 0.996D-03-0.462D-02-0.399D-01 + Coeff-Com: -0.515D-01 0.226D+00 0.867D+00 + Coeff: -0.359D-03 0.862D-03 0.164D-02 0.996D-03-0.462D-02-0.399D-01 + Coeff: -0.515D-01 0.226D+00 0.867D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=7.35D-06 MaxDP=2.91D-04 DE=-4.17D-07 OVMax= 2.47D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.30D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 + CP: 1.14D+00 1.02D+00 9.57D-01 1.17D+00 + E= -1338.13869549752 Delta-E= -0.000000106602 Rises=F Damp=F + DIIS: error= 4.99D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -1338.13869549752 IErMin=10 ErrMin= 4.99D-06 + ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 3.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.571D-03 0.188D-02 0.350D-02 0.174D-02-0.222D-01 + Coeff-Com: -0.742D-01-0.475D-01 0.360D+00 0.777D+00 + Coeff: -0.288D-03 0.571D-03 0.188D-02 0.350D-02 0.174D-02-0.222D-01 + Coeff: -0.742D-01-0.475D-01 0.360D+00 0.777D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.46D-04 DE=-1.07D-07 OVMax= 1.42D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.66D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 + CP: 1.14D+00 1.01D+00 9.63D-01 1.26D+00 1.03D+00 + E= -1338.13869551830 Delta-E= -0.000000020782 Rises=F Damp=F + DIIS: error= 1.82D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -1338.13869551830 IErMin=11 ErrMin= 1.82D-06 + ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 7.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.611D-04 0.102D-03 0.480D-03 0.122D-02 0.121D-02-0.333D-02 + Coeff-Com: -0.250D-01-0.529D-01 0.200D-01 0.352D+00 0.707D+00 + Coeff: -0.611D-04 0.102D-03 0.480D-03 0.122D-02 0.121D-02-0.333D-02 + Coeff: -0.250D-01-0.529D-01 0.200D-01 0.352D+00 0.707D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=5.90D-05 DE=-2.08D-08 OVMax= 4.30D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.53D-07 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.95D-01 + CP: 1.14D+00 1.01D+00 9.79D-01 1.29D+00 1.13D+00 + CP: 8.56D-01 + E= -1338.13869552122 Delta-E= -0.000000002922 Rises=F Damp=F + DIIS: error= 5.84D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -1338.13869552122 IErMin=12 ErrMin= 5.84D-07 + ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-04-0.656D-04-0.169D-03-0.155D-03 0.156D-03 0.261D-02 + Coeff-Com: 0.233D-02-0.112D-01-0.521D-01 0.144D-01 0.297D+00 0.747D+00 + Coeff: 0.293D-04-0.656D-04-0.169D-03-0.155D-03 0.156D-03 0.261D-02 + Coeff: 0.233D-02-0.112D-01-0.521D-01 0.144D-01 0.297D+00 0.747D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=4.62D-07 MaxDP=2.96D-05 DE=-2.92D-09 OVMax= 1.32D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.17D-07 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 + CP: 1.14D+00 1.01D+00 9.76D-01 1.28D+00 1.13D+00 + CP: 9.73D-01 9.30D-01 + E= -1338.13869552153 Delta-E= -0.000000000303 Rises=F Damp=F + DIIS: error= 1.76D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -1338.13869552153 IErMin=13 ErrMin= 1.76D-07 + ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-04-0.330D-04-0.110D-03-0.174D-03-0.404D-04 0.141D-02 + Coeff-Com: 0.357D-02 0.188D-02-0.246D-01-0.413D-01 0.291D-01 0.295D+00 + Coeff-Com: 0.736D+00 + Coeff: 0.161D-04-0.330D-04-0.110D-03-0.174D-03-0.404D-04 0.141D-02 + Coeff: 0.357D-02 0.188D-02-0.246D-01-0.413D-01 0.291D-01 0.295D+00 + Coeff: 0.736D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.11D-05 DE=-3.03D-10 OVMax= 3.35D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 8.56D-08 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 + CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00 + CP: 9.72D-01 9.61D-01 1.19D+00 + E= -1338.13869552160 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 4.26D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -1338.13869552160 IErMin=14 ErrMin= 4.26D-08 + ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.30D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-06 0.104D-05-0.458D-05-0.163D-04-0.175D-04 0.700D-04 + Coeff-Com: 0.520D-03 0.183D-02-0.455D-04-0.892D-02-0.205D-01-0.160D-01 + Coeff-Com: 0.136D+00 0.907D+00 + Coeff: -0.224D-06 0.104D-05-0.458D-05-0.163D-04-0.175D-04 0.700D-04 + Coeff: 0.520D-03 0.183D-02-0.455D-04-0.892D-02-0.205D-01-0.160D-01 + Coeff: 0.136D+00 0.907D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=5.74D-08 MaxDP=2.28D-06 DE=-7.32D-11 OVMax= 7.11D-07 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.94D-08 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 + CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00 + CP: 9.72D-01 9.64D-01 1.31D+00 1.16D+00 + E= -1338.13869552161 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.38D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -1338.13869552161 IErMin=15 ErrMin= 1.38D-08 + ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.911D-06 0.212D-05 0.356D-05 0.217D-05-0.762D-05-0.472D-04 + Coeff-Com: 0.146D-04 0.671D-03 0.114D-02-0.165D-02-0.104D-01-0.246D-01 + Coeff-Com: 0.158D-01 0.368D+00 0.651D+00 + Coeff: -0.911D-06 0.212D-05 0.356D-05 0.217D-05-0.762D-05-0.472D-04 + Coeff: 0.146D-04 0.671D-03 0.114D-02-0.165D-02-0.104D-01-0.246D-01 + Coeff: 0.158D-01 0.368D+00 0.651D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=7.38D-07 DE=-7.28D-12 OVMax= 1.98D-07 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 6.75D-09 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 + CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00 + CP: 9.73D-01 9.62D-01 1.33D+00 1.16D+00 9.53D-01 + E= -1338.13869552164 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 3.96D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -1338.13869552164 IErMin=16 ErrMin= 3.96D-09 + ErrMax= 3.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 1.67D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-06 0.586D-06 0.198D-05 0.371D-05-0.822D-06-0.278D-04 + Coeff-Com: -0.818D-04-0.109D-04 0.413D-03 0.824D-03-0.318D-03-0.607D-02 + Coeff-Com: -0.110D-01-0.278D-02 0.198D+00 0.821D+00 + Coeff: -0.288D-06 0.586D-06 0.198D-05 0.371D-05-0.822D-06-0.278D-04 + Coeff: -0.818D-04-0.109D-04 0.413D-03 0.824D-03-0.318D-03-0.607D-02 + Coeff: -0.110D-01-0.278D-02 0.198D+00 0.821D+00 + Gap= 0.283 Goal= None Shift= 0.000 + RMSDP=3.95D-09 MaxDP=2.32D-07 DE=-3.37D-11 OVMax= 7.13D-08 + + SCF Done: E(RCAM-B3LYP) = -1338.13869552 A.U. after 16 cycles + NFock= 16 Conv=0.40D-08 -V/T= 2.0019 + KE= 1.335552096557D+03 PE=-4.830202254705D+03 EE= 1.321061481664D+03 + Leave Link 502 at Wed Nov 16 10:45:01 2022, MaxMem= 5637144576 cpu: 1812.2 elap: 98.3 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -101.62776-101.62288 -14.46638 -14.40015 -10.34827 + Alpha occ. eigenvalues -- -10.33240 -10.33029 -10.31287 -10.29476 -10.27361 + Alpha occ. eigenvalues -- -10.26661 -10.24720 -9.54544 -9.54038 -7.30914 + Alpha occ. eigenvalues -- -7.30409 -7.29927 -7.29881 -7.29424 -7.29378 + Alpha occ. eigenvalues -- -1.13462 -1.00824 -0.98819 -0.94637 -0.93079 + Alpha occ. eigenvalues -- -0.88139 -0.84829 -0.80006 -0.74918 -0.71095 + Alpha occ. eigenvalues -- -0.69188 -0.65003 -0.59483 -0.57671 -0.56713 + Alpha occ. eigenvalues -- -0.55763 -0.53516 -0.52046 -0.51645 -0.49524 + Alpha occ. eigenvalues -- -0.47807 -0.47056 -0.46517 -0.41783 -0.39463 + Alpha occ. eigenvalues -- -0.38815 -0.37620 -0.36888 -0.35330 -0.29664 + Alpha occ. eigenvalues -- -0.28575 + Alpha virt. eigenvalues -- -0.00241 -0.00034 0.01770 0.02707 0.02916 + Alpha virt. eigenvalues -- 0.03771 0.03900 0.04199 0.05572 0.05966 + Alpha virt. eigenvalues -- 0.07141 0.07206 0.07932 0.08164 0.09207 + Alpha virt. eigenvalues -- 0.09357 0.09520 0.10359 0.10735 0.11107 + Alpha virt. eigenvalues -- 0.11154 0.11883 0.12129 0.12989 0.13565 + Alpha virt. eigenvalues -- 0.14021 0.14224 0.15039 0.15180 0.15363 + Alpha virt. eigenvalues -- 0.15708 0.16762 0.17085 0.17468 0.17750 + Alpha virt. eigenvalues -- 0.18896 0.19463 0.19809 0.20400 0.20650 + Alpha virt. eigenvalues -- 0.20746 0.21167 0.21821 0.22197 0.22591 + Alpha virt. eigenvalues -- 0.22871 0.23425 0.23819 0.24391 0.25374 + Alpha virt. eigenvalues -- 0.26333 0.26818 0.26898 0.27340 0.27930 + Alpha virt. eigenvalues -- 0.29362 0.29722 0.29981 0.30208 0.30820 + Alpha virt. eigenvalues -- 0.32217 0.32513 0.33091 0.33473 0.33874 + Alpha virt. eigenvalues -- 0.34342 0.35419 0.36023 0.36512 0.36993 + Alpha virt. eigenvalues -- 0.37718 0.38577 0.38811 0.39275 0.39609 + Alpha virt. eigenvalues -- 0.39971 0.41551 0.41970 0.43059 0.44251 + Alpha virt. eigenvalues -- 0.44598 0.45378 0.45577 0.47200 0.48146 + Alpha virt. eigenvalues -- 0.48604 0.49324 0.50697 0.51298 0.51948 + Alpha virt. eigenvalues -- 0.52371 0.53250 0.53512 0.54384 0.55123 + Alpha virt. eigenvalues -- 0.55558 0.55666 0.55889 0.56571 0.57070 + Alpha virt. eigenvalues -- 0.57802 0.58903 0.59238 0.59651 0.60561 + Alpha virt. eigenvalues -- 0.61680 0.62285 0.63457 0.64149 0.64397 + Alpha virt. eigenvalues -- 0.64567 0.65257 0.65347 0.65712 0.67137 + Alpha virt. eigenvalues -- 0.68141 0.68625 0.69355 0.70102 0.70905 + Alpha virt. eigenvalues -- 0.71213 0.72286 0.73260 0.73758 0.73986 + Alpha virt. eigenvalues -- 0.75906 0.76929 0.77223 0.78008 0.78447 + Alpha virt. eigenvalues -- 0.78810 0.79442 0.80267 0.80874 0.82004 + Alpha virt. eigenvalues -- 0.83777 0.84770 0.85728 0.86115 0.87060 + Alpha virt. eigenvalues -- 0.87566 0.87959 0.89314 0.90893 0.91656 + Alpha virt. eigenvalues -- 0.93708 0.94573 0.95088 0.95592 0.96581 + Alpha virt. eigenvalues -- 0.96865 1.00749 1.01352 1.02668 1.03219 + Alpha virt. eigenvalues -- 1.03452 1.05252 1.06361 1.07065 1.07541 + Alpha virt. eigenvalues -- 1.08381 1.10406 1.11274 1.12010 1.13895 + Alpha virt. eigenvalues -- 1.15583 1.17665 1.20580 1.21700 1.23399 + Alpha virt. eigenvalues -- 1.24158 1.24820 1.25351 1.26367 1.28210 + Alpha virt. eigenvalues -- 1.28400 1.29328 1.30480 1.31873 1.32753 + Alpha virt. eigenvalues -- 1.32805 1.33157 1.33696 1.34152 1.35536 + Alpha virt. eigenvalues -- 1.38535 1.40567 1.41880 1.42806 1.45601 + Alpha virt. eigenvalues -- 1.46892 1.47644 1.48322 1.49588 1.49920 + Alpha virt. eigenvalues -- 1.50704 1.50964 1.53130 1.54420 1.55408 + Alpha virt. eigenvalues -- 1.56417 1.56937 1.57473 1.60097 1.61772 + Alpha virt. eigenvalues -- 1.62801 1.64685 1.68366 1.68694 1.70779 + Alpha virt. eigenvalues -- 1.71313 1.75203 1.76885 1.77496 1.77930 + Alpha virt. eigenvalues -- 1.79239 1.81445 1.83406 1.84244 1.85636 + Alpha virt. eigenvalues -- 1.87213 1.88132 1.88858 1.91410 1.92914 + Alpha virt. eigenvalues -- 1.94856 1.96642 1.97335 1.98626 1.98812 + Alpha virt. eigenvalues -- 2.00317 2.03905 2.04974 2.06776 2.08592 + Alpha virt. eigenvalues -- 2.10709 2.11681 2.13564 2.14203 2.15619 + Alpha virt. eigenvalues -- 2.19045 2.21279 2.22510 2.23146 2.25738 + Alpha virt. eigenvalues -- 2.27039 2.27873 2.29261 2.30579 2.33906 + Alpha virt. eigenvalues -- 2.35356 2.36760 2.39967 2.44113 2.46144 + Alpha virt. eigenvalues -- 2.50509 2.51317 2.56180 2.58103 2.59891 + Alpha virt. eigenvalues -- 2.61141 2.62345 2.67004 2.70992 2.76415 + Alpha virt. eigenvalues -- 2.79793 2.80663 2.83959 2.92373 2.96508 + Alpha virt. eigenvalues -- 2.99466 3.04709 3.08317 3.09275 3.12512 + Alpha virt. eigenvalues -- 3.18326 3.26712 3.28352 3.34398 3.37904 + Alpha virt. eigenvalues -- 3.42633 3.45610 3.53938 3.77775 3.85943 + Alpha virt. eigenvalues -- 4.47811 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Cl 17.352138 -0.053132 0.007059 -0.004566 -0.006234 -0.001567 + 2 Cl -0.053132 17.356495 -0.002668 0.009998 -0.007377 -0.000652 + 3 N 0.007059 -0.002668 7.809975 0.058975 -0.280995 -0.039641 + 4 N -0.004566 0.009998 0.058975 7.563748 0.414727 -0.304047 + 5 C -0.006234 -0.007377 -0.280995 0.414727 9.193671 -0.936154 + 6 C -0.001567 -0.000652 -0.039641 -0.304047 -0.936154 6.533084 + 7 C -0.574668 0.305915 -1.295831 -0.349191 -0.041876 0.229866 + 8 C 0.325087 -0.661540 -0.125613 -1.448197 -0.383408 0.136816 + 9 C -0.438748 0.852357 -0.122049 1.691740 -1.416850 -0.371684 + 10 C 0.417747 -0.511245 0.123909 -0.379937 0.234053 0.040213 + 11 C -0.434115 0.457160 -0.197077 0.101391 0.175188 0.077675 + 12 C 0.729930 -0.413396 1.758349 0.140594 -1.129103 -0.604767 + 13 H -0.156270 0.013338 -0.228586 -0.028052 0.245165 0.033644 + 14 H 0.014645 -0.179548 -0.012846 -0.331957 0.282800 0.026370 + 15 H 0.001168 -0.002888 0.006537 -0.429063 -0.498617 -0.035183 + 16 H -0.000015 -0.000143 0.149239 -0.160407 0.328685 -0.410977 + 17 H -0.000054 -0.000106 0.164649 0.115122 -0.184422 -0.110737 + 18 H -0.000291 0.000160 -0.326526 0.058928 0.971775 -0.709900 + 7 8 9 10 11 12 + 1 Cl -0.574668 0.325087 -0.438748 0.417747 -0.434115 0.729930 + 2 Cl 0.305915 -0.661540 0.852357 -0.511245 0.457160 -0.413396 + 3 N -1.295831 -0.125613 -0.122049 0.123909 -0.197077 1.758349 + 4 N -0.349191 -1.448197 1.691740 -0.379937 0.101391 0.140594 + 5 C -0.041876 -0.383408 -1.416850 0.234053 0.175188 -1.129103 + 6 C 0.229866 0.136816 -0.371684 0.040213 0.077675 -0.604767 + 7 C 33.422028 -6.093637 4.286054 -7.399272 7.360157 -27.091466 + 8 C -6.093637 32.259904 -27.991684 8.192848 -7.477652 4.512126 + 9 C 4.286054 -27.991684 65.335038 -18.107160 8.799293 -20.518239 + 10 C -7.399272 8.192848 -18.107160 22.146129 -8.875544 8.853127 + 11 C 7.360157 -7.477652 8.799293 -8.875544 20.689701 -15.602273 + 12 C -27.091466 4.512126 -20.518239 8.853127 -15.602273 60.589553 + 13 H 5.376857 -0.166337 0.634114 -0.828348 2.357289 -9.579742 + 14 H -0.114052 5.535960 -10.331338 2.815829 -0.846597 0.568474 + 15 H -0.182344 0.731366 -0.495750 0.062060 -0.043855 0.092292 + 16 H 0.055674 -0.031639 -0.014148 0.011344 -0.003393 -0.008399 + 17 H 0.092974 0.085742 -0.058115 0.004475 0.002555 -0.022595 + 18 H -0.108216 0.030899 0.058430 -0.013297 0.017787 -0.063388 + 13 14 15 16 17 18 + 1 Cl -0.156270 0.014645 0.001168 -0.000015 -0.000054 -0.000291 + 2 Cl 0.013338 -0.179548 -0.002888 -0.000143 -0.000106 0.000160 + 3 N -0.228586 -0.012846 0.006537 0.149239 0.164649 -0.326526 + 4 N -0.028052 -0.331957 -0.429063 -0.160407 0.115122 0.058928 + 5 C 0.245165 0.282800 -0.498617 0.328685 -0.184422 0.971775 + 6 C 0.033644 0.026370 -0.035183 -0.410977 -0.110737 -0.709900 + 7 C 5.376857 -0.114052 -0.182344 0.055674 0.092974 -0.108216 + 8 C -0.166337 5.535960 0.731366 -0.031639 0.085742 0.030899 + 9 C 0.634114 -10.331338 -0.495750 -0.014148 -0.058115 0.058430 + 10 C -0.828348 2.815829 0.062060 0.011344 0.004475 -0.013297 + 11 C 2.357289 -0.846597 -0.043855 -0.003393 0.002555 0.017787 + 12 C -9.579742 0.568474 0.092292 -0.008399 -0.022595 -0.063388 + 13 H 4.450086 0.047731 -0.006312 0.002472 0.003221 0.005461 + 14 H 0.047731 4.623715 0.058799 0.007183 0.002531 0.001767 + 15 H -0.006312 0.058799 2.280237 -0.021008 0.001801 0.002610 + 16 H 0.002472 0.007183 -0.021008 2.221590 -0.282179 -0.330050 + 17 H 0.003221 0.002531 0.001801 -0.282179 1.920840 -0.331467 + 18 H 0.005461 0.001767 0.002610 -0.330050 -0.331467 2.272343 + Mulliken charges: + 1 + 1 Cl -0.178113 + 2 Cl -0.162727 + 3 N -0.446862 + 4 N 0.280194 + 5 C -0.961027 + 6 C 2.447638 + 7 C -1.878973 + 8 C -1.431042 + 9 C 4.208739 + 10 C -0.786929 + 11 C -0.557689 + 12 C 3.788922 + 13 H -1.175731 + 14 H -1.169465 + 15 H -0.521850 + 16 H -0.513827 + 17 H -0.404234 + 18 H -0.537022 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Cl -0.178113 + 2 Cl -0.162727 + 3 N -0.446862 + 4 N -0.241656 + 5 C -0.961027 + 6 C 0.992555 + 7 C -1.878973 + 8 C -1.431042 + 9 C 3.039273 + 10 C -0.786929 + 11 C -0.557689 + 12 C 2.613192 + Electronic spatial extent (au): = 7763.9825 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.7814 Y= 3.6252 Z= 3.3717 Tot= 5.6787 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -68.5758 YY= -73.5266 ZZ= -61.4118 + XY= 14.7606 XZ= 21.1909 YZ= 20.1020 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7378 YY= -5.6885 ZZ= 6.4263 + XY= 14.7606 XZ= 21.1909 YZ= 20.1020 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -468.8761 YYY= -106.0164 ZZZ= -584.3883 XYY= -124.0403 + XXY= 19.3355 XXZ= -140.7134 XZZ= -75.9117 YZZ= 36.2786 + YYZ= -180.4060 XYZ= 79.4989 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3231.7191 YYYY= -1908.7634 ZZZZ= -4125.3312 XXXY= -698.6380 + XXXZ= -1098.7817 YYYX= -797.2647 YYYZ= -242.0609 ZZZX= -1006.4236 + ZZZY= -55.7408 XXYY= -644.4755 XXZZ= -965.7185 YYZZ= -919.0404 + XXYZ= 192.7856 YYXZ= -244.2360 ZZXY= -10.8434 + N-N= 8.354499809625D+02 E-N=-4.830202254696D+03 KE= 1.335552096557D+03 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Nov 16 10:45:02 2022, MaxMem= 5637144576 cpu: 11.2 elap: 1.1 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l602.exe) + FitSet: NAtFit= 18 NAtPot= 18 NAtFrz= 0 MDM= 22 TotChg= 0.00000 + Breneman (CHELPG) radii used. + Generate Potential Derived Charges using the Breneman model, NDens= 1. + Grid spacing= 0.300 Box extension= 2.800 + NStep X,Y,Z= 37 41 36 Total possible points= 54612 + Number of Points to Fit= 11818 + + ********************************************************************** + + Electrostatic Properties Using The SCF Density. + + ********************************************************************** + + Atomic Center 1 is at 0.529511 -1.626652 1.247344 + Atomic Center 2 is at 0.362927 -1.511555 4.375374 + Atomic Center 3 is at 3.703161 2.470259 1.679277 + Atomic Center 4 is at 3.582138 2.531106 3.906529 + Atomic Center 5 is at 4.112504 3.089530 2.782505 + Atomic Center 6 is at 5.072999 4.218889 2.804341 + Atomic Center 7 is at 2.860414 1.456338 2.124311 + Atomic Center 8 is at 2.790648 1.491595 3.517643 + Atomic Center 9 is at 2.019660 0.586857 4.234066 + Atomic Center 10 is at 1.332677 -0.367923 3.533240 + Atomic Center 11 is at 1.403867 -0.417396 2.127431 + Atomic Center 12 is at 2.171295 0.490754 1.403730 + Atomic Center 13 is at 2.221128 0.451516 0.476228 + Atomic Center 14 is at 1.970539 0.627801 5.162607 + Atomic Center 15 is at 3.801546 2.769374 4.720692 + Atomic Center 16 is at 5.682386 4.106863 3.538439 + Atomic Center 17 is at 4.594603 5.044583 2.908321 + Atomic Center 18 is at 5.565634 4.235948 1.980819 + 11818 points will be used for fitting atomic charges + Fitting point charges to electrostatic potential + Charges from ESP fit, RMS= 0.00452 RRMS= 0.21699: + ESP charges: + 1 + 1 Cl -0.122653 + 2 Cl -0.108213 + 3 N -0.692073 + 4 N -0.518559 + 5 C 0.519349 + 6 C -0.094444 + 7 C 0.399280 + 8 C 0.125796 + 9 C -0.215631 + 10 C 0.034945 + 11 C 0.110077 + 12 C -0.290326 + 13 H 0.190237 + 14 H 0.163761 + 15 H 0.364197 + 16 H 0.025465 + 17 H 0.040002 + 18 H 0.068788 + Sum of ESP charges = 0.00000 + ESP charges with hydrogens summed into heavy atoms: + 1 + 1 Cl -0.122653 + 2 Cl -0.108213 + 3 N -0.692073 + 4 N -0.154361 + 5 C 0.519349 + 6 C 0.039811 + 7 C 0.399280 + 8 C 0.125796 + 9 C -0.051870 + 10 C 0.034945 + 11 C 0.110077 + 12 C -0.100089 + Charge= 0.00000 Dipole= 2.8894 3.7629 3.3221 Tot= 5.7917 + ----------------------------------------------------------------- + + Electrostatic Properties (Atomic Units) + + ----------------------------------------------------------------- + Center Electric -------- Electric Field -------- + Potential X Y Z + ----------------------------------------------------------------- + 1 Atom -64.398562 + 2 Atom -64.393669 + 3 Atom -18.383446 + 4 Atom -18.311324 + 5 Atom -14.669547 + 6 Atom -14.778941 + 7 Atom -14.726083 + 8 Atom -14.707371 + 9 Atom -14.753011 + 10 Atom -14.687413 + 11 Atom -14.688957 + 12 Atom -14.760543 + 13 Atom -1.078349 + 14 Atom -1.065572 + 15 Atom -0.965594 + 16 Atom -1.073607 + 17 Atom -1.075287 + 18 Atom -1.081172 + ----------------------------------------------------------------- + Leave Link 602 at Wed Nov 16 10:45:03 2022, MaxMem= 5637144576 cpu: 7.3 elap: 0.7 + (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l9999.exe) + 1\1\GINC-N06\SP\RCAM-B3LYP\Aug-CC-pVDZ\C8H6Cl2N2\TERTIUS\16-Nov-2022\0 + \\#p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm\\DAST UAE + nvolvida passo 15\\0,1\Cl,0,0.529511,-1.626652,1.247344\Cl,0,0.362927, + -1.511555,4.375374\N,0,3.703161,2.470259,1.679277\N,0,3.582138,2.53110 + 6,3.906529\C,0,4.112504,3.08953,2.782505\C,0,5.072999,4.218889,2.80434 + 1\C,0,2.860414,1.456338,2.124311\C,0,2.790648,1.491595,3.517643\C,0,2. + 01966,0.586857,4.234066\C,0,1.332677,-0.367923,3.53324\C,0,1.403867,-0 + .417396,2.127431\C,0,2.171295,0.490754,1.40373\H,0,2.221128,0.451516,0 + .476228\H,0,1.970539,0.627801,5.162607\H,0,3.801546,2.769374,4.720692\ + H,0,5.682386,4.106863,3.538439\H,0,4.594603,5.044583,2.908321\H,0,5.56 + 5634,4.235948,1.980819\\Version=ES64L-G16RevB.01\HF=-1338.1386955\RMSD + =3.953e-09\Dipole=1.094298,1.4262771,1.3265347\Quadrupole=-0.5485058,- + 4.2292934,4.7777992,10.9741706,15.7548816,14.9453149\PG=C01 [X(C8H6Cl2 + N2)]\\@ + + + WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. + WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... + AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY + Job cpu time: 0 days 0 hours 31 minutes 46.5 seconds. + Elapsed time: 0 days 0 hours 1 minutes 45.7 seconds. + File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 16 at Wed Nov 16 10:45:03 2022. diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..d159169 --- /dev/null +++ b/LICENSE @@ -0,0 +1,339 @@ + GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1989, 1991 Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. 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See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License along + with this program; if not, write to the Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + +Also add information on how to contact you by electronic and paper mail. + +If the program is interactive, make it output a short notice like this +when it starts in an interactive mode: + + Gnomovision version 69, Copyright (C) year name of author + Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + , 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. diff --git a/README.md b/README.md new file mode 100644 index 0000000..e62ce7b --- /dev/null +++ b/README.md @@ -0,0 +1,16 @@ +# CrystalPol + +## Arquivo de Configuração - config.yml + +### No arquivo de Configuração teremos as sequintes keywords: + +- nprocs +- mem +- level +- pop = chelpg +- mult = 0 1 +- natoms = N + +### Teremos um arquivo de entrada crystal.xyz onde ser retirada as moléculas do cristal; + +### Os arquivos do gaussian ficarão em um diretório `simfiles` e serão enumerados com o padrão `crystal-00.gjf` \ No newline at end of file