Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62052.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 62054. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 27-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=ch lorobenzene) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=14,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=14/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96364 7.97494 6.69159 F -2.00363 10.81099 2.80069 F 2.37869 9.37329 -0.04354 O 1.08197 8.42859 4.47036 N 1.11342 11.19862 5.0937 N 2.11295 10.92679 5.95697 N 2.70632 12.60463 4.56207 N -0.48794 7.38131 6.48993 N 3.76272 4.21404 11.97518 C 3.0416 11.79466 5.59816 C 1.48471 12.19579 4.27087 C -0.11103 10.43343 5.11274 C -0.05589 9.19377 4.1799 C -1.35145 8.3398 4.37619 C -1.3609 7.11504 3.45444 C -1.4735 7.89241 5.80601 C -2.18335 7.27805 8.04858 C -0.86363 7.03349 7.76871 C 2.97942 4.69499 11.26383 C 0.12386 6.44039 8.68017 C -0.11447 6.36495 10.05989 C 0.81583 5.79143 10.91003 C 2.01523 5.28547 10.38987 C 2.26881 5.36292 9.01439 C 1.32892 5.93578 8.17266 C 0.06417 9.64849 2.73073 C 1.18077 9.29584 1.9725 C 1.29259 9.72845 0.66037 C 0.32542 10.51248 0.05179 C -0.79324 10.87153 0.79605 C -0.90296 10.43855 2.10696 H 3.99376 11.8482 6.10881 H 0.84142 12.589 3.49594 H 0.91051 7.99173 5.32674 H -2.21184 8.97196 4.13919 H -2.7334 7.07042 8.9552 H -1.02802 6.77332 10.47956 H 0.62458 5.73985 11.97644 H 3.19751 4.97188 8.61278 H 1.52009 5.98996 7.10679 H 1.95658 8.68492 2.41685 H 0.44756 10.83206 -0.97695 H -1.58253 11.48281 0.37254 H -0.93981 11.08591 4.83263 H -0.2563 10.10868 6.14461 H -0.47708 6.49936 3.63659 H -2.25274 6.50939 3.63459 H -1.36142 7.42266 2.40587 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963638 7.974936 6.691587 2 9 0 -2.003627 10.810986 2.800687 3 9 0 2.378691 9.373294 -0.043537 4 8 0 1.081969 8.428587 4.470359 5 7 0 1.113421 11.198616 5.093702 6 7 0 2.112953 10.926790 5.956970 7 7 0 2.706321 12.604633 4.562065 8 7 0 -0.487937 7.381309 6.489931 9 7 0 3.762716 4.214036 11.975185 10 6 0 3.041595 11.794655 5.598156 11 6 0 1.484711 12.195792 4.270871 12 6 0 -0.111032 10.433429 5.112742 13 6 0 -0.055893 9.193765 4.179899 14 6 0 -1.351452 8.339801 4.376190 15 6 0 -1.360902 7.115038 3.454435 16 6 0 -1.473502 7.892412 5.806009 17 6 0 -2.183345 7.278052 8.048582 18 6 0 -0.863625 7.033494 7.768710 19 6 0 2.979416 4.694989 11.263832 20 6 0 0.123863 6.440386 8.680172 21 6 0 -0.114470 6.364947 10.059891 22 6 0 0.815826 5.791426 10.910033 23 6 0 2.015228 5.285471 10.389868 24 6 0 2.268807 5.362922 9.014385 25 6 0 1.328917 5.935781 8.172656 26 6 0 0.064172 9.648491 2.730734 27 6 0 1.180771 9.295844 1.972499 28 6 0 1.292593 9.728451 0.660366 29 6 0 0.325419 10.512477 0.051787 30 6 0 -0.793236 10.871530 0.796051 31 6 0 -0.902961 10.438550 2.106961 32 1 0 3.993758 11.848196 6.108809 33 1 0 0.841417 12.589003 3.495939 34 1 0 0.910508 7.991734 5.326743 35 1 0 -2.211839 8.971956 4.139193 36 1 0 -2.733395 7.070420 8.955204 37 1 0 -1.028020 6.773323 10.479556 38 1 0 0.624583 5.739854 11.976439 39 1 0 3.197508 4.971875 8.612779 40 1 0 1.520085 5.989958 7.106785 41 1 0 1.956581 8.684925 2.416848 42 1 0 0.447559 10.832060 -0.976954 43 1 0 -1.582527 11.482806 0.372538 44 1 0 -0.939806 11.085915 4.832632 45 1 0 -0.256299 10.108684 6.144614 46 1 0 -0.477079 6.499358 3.636591 47 1 0 -2.252738 6.509390 3.634593 48 1 0 -1.361423 7.422661 2.405875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.709637 5.418605 0.000000 4 O 4.637520 4.240817 4.790534 0.000000 5 N 5.437624 3.888980 5.596779 2.839473 0.000000 6 N 5.918182 5.188619 6.204035 3.084471 1.348401 7 N 7.623476 5.338842 5.635642 4.481773 2.190172 8 N 2.553851 5.260278 7.407548 2.764067 4.368711 9 N 9.343694 12.686287 13.152306 9.015057 10.156669 10 C 7.200602 5.852154 6.175041 4.054932 2.080286 11 C 6.592670 4.030835 5.232572 3.793920 1.345090 12 C 4.083418 3.011655 5.823214 2.419772 1.444008 13 C 4.031017 2.882932 4.878201 1.401640 2.494345 14 C 2.844878 3.002382 5.875037 2.436860 3.842297 15 C 3.713131 3.807954 5.596435 2.953833 5.048275 16 C 1.735386 4.222685 7.158882 2.932896 4.257997 17 C 1.713458 6.328848 9.522846 4.978924 5.913612 18 C 2.540977 6.344313 8.776017 4.075628 5.330349 19 C 8.184337 11.569830 12.251694 7.980685 9.156943 20 C 3.980198 7.628676 9.475721 4.753255 6.040095 21 C 4.696306 8.719646 10.832602 6.077248 7.038118 22 C 6.070202 9.945189 11.629833 6.963824 7.947073 23 C 6.760149 10.211669 11.211527 6.766885 7.989237 24 C 6.292574 9.302964 9.906619 5.608481 7.124745 25 C 4.977725 7.983203 8.967962 4.470131 6.101133 26 C 5.258971 2.373201 3.623439 2.355923 3.014536 27 C 6.417999 3.622422 2.346361 2.645978 3.656089 28 C 7.587222 4.076509 1.342097 4.031136 4.674180 29 C 7.832238 3.615247 2.350053 4.943556 5.149043 30 C 6.917965 2.342494 3.607040 4.794257 4.712975 31 C 5.597730 1.353303 4.065544 3.683144 3.682950 32 H 7.984180 6.927345 6.825316 4.780874 3.122297 33 H 6.780872 3.426222 5.023135 4.279769 2.135418 34 H 4.107565 4.777167 5.736216 0.976541 3.221735 35 H 2.841472 2.284071 6.223284 3.354712 4.114177 36 H 2.448494 7.238955 10.602546 6.042802 6.837484 37 H 4.420317 8.730381 11.362263 6.580456 7.292216 38 H 6.767613 10.808251 12.679062 7.986221 8.798245 39 H 7.118221 9.743071 9.745499 5.795171 7.449807 40 H 4.921006 7.362156 7.956838 3.617955 5.598928 41 H 6.556373 4.511177 2.589502 2.246678 3.767640 42 H 8.865999 4.503258 2.593942 5.987685 6.118055 43 H 7.358193 2.554325 4.507151 5.763673 5.444106 44 H 4.150879 2.310000 6.141866 3.358602 2.072824 45 H 3.490236 3.837738 6.765884 2.723383 2.041691 46 H 4.206341 4.649647 5.473415 2.616816 5.170676 47 H 3.463873 4.388757 6.571204 3.937270 5.953895 48 H 4.608625 3.471174 4.877811 3.353229 5.254246 6 7 8 9 10 6 N 0.000000 7 N 2.261195 0.000000 8 N 4.429347 6.418961 0.000000 9 N 9.165244 11.245996 7.628085 0.000000 10 C 1.320724 1.357187 5.721056 9.932386 0.000000 11 C 2.201814 1.320710 5.656396 11.324937 2.084822 12 C 2.429452 3.599285 3.369591 10.038919 3.468086 13 C 3.296248 4.405667 2.967812 10.007295 4.286084 14 C 4.603638 5.889725 2.476341 10.045963 5.720846 15 C 5.732347 6.921329 3.169732 10.357145 6.773207 16 C 4.700308 6.420541 1.303961 8.888597 5.971332 17 C 6.012180 8.027272 2.305312 7.756420 7.328321 18 C 5.224957 7.352869 1.377459 6.859067 6.529219 19 C 8.230971 10.370667 6.482976 1.162281 9.083447 20 C 5.612498 7.850212 2.461055 5.390269 6.832289 21 C 6.527311 8.781608 3.730561 4.829839 7.703866 22 C 7.251713 9.502129 4.874918 3.508115 8.319185 23 C 7.175278 9.381419 5.086048 2.591316 8.147601 24 C 6.350488 8.512165 4.248104 3.509707 7.323593 25 C 5.516715 7.707606 2.867416 4.831874 6.624781 26 C 4.029907 4.367322 4.424534 11.343386 4.657593 27 C 4.405106 4.470038 5.182395 11.512816 4.780388 28 C 5.492087 5.049189 6.531707 12.827136 5.631161 29 C 6.183698 5.512569 7.205238 13.915919 6.307440 30 C 5.923181 5.425256 6.685441 13.785933 6.214362 31 C 4.914945 4.873024 5.359981 12.565626 5.439392 32 H 2.099874 2.149909 6.339079 9.630584 1.081780 33 H 3.230546 2.148194 6.152337 12.270765 3.145010 34 H 3.233823 5.008844 1.918664 8.161365 4.367769 35 H 5.082275 6.128904 3.320838 10.942389 6.139607 36 H 6.880995 8.917269 3.349075 7.712242 8.181606 37 H 6.897158 9.108577 4.071664 5.633650 8.099605 38 H 8.084155 10.316577 5.833853 3.489413 9.120584 39 H 6.609886 8.654972 4.888186 3.492786 7.460736 40 H 5.103516 7.185867 2.519627 5.646646 6.187525 41 H 4.193194 4.530803 4.925961 10.705736 4.579126 42 H 7.131747 6.238970 8.278720 14.917990 7.133560 43 H 6.719495 6.099578 7.445999 14.697893 6.984758 44 H 3.257114 3.959034 4.083495 10.970529 4.115810 45 H 2.513536 4.184655 2.758890 9.213844 3.743958 46 H 5.629794 6.947296 2.986554 9.629679 6.653493 47 H 6.630695 7.912298 3.468100 10.536594 7.734311 48 H 6.079513 6.931705 4.176626 11.319177 6.977934 11 12 13 14 15 11 C 0.000000 12 C 2.522115 0.000000 13 C 3.375486 1.552419 0.000000 14 C 4.787857 2.542524 1.564052 0.000000 15 C 5.880318 3.914572 2.559385 1.532895 0.000000 16 C 5.443046 2.965419 2.519398 1.503142 2.479292 17 C 7.204853 4.782263 4.812766 3.912265 4.670029 18 C 6.663248 4.379511 4.266001 3.667916 4.343605 19 C 10.363286 8.961946 8.923799 8.915194 9.256440 20 C 7.376892 5.359676 5.278813 4.930375 5.474304 21 C 8.370716 6.405220 6.525331 6.142852 6.763747 22 C 9.248880 7.484373 7.591476 7.340464 7.878835 23 C 9.245329 7.672712 7.624173 7.538421 7.927534 24 C 8.354869 6.826162 6.591801 6.594008 6.867149 25 C 7.378071 5.627199 5.336128 5.232289 5.557642 26 C 3.298287 2.514117 1.523572 2.534598 2.995490 27 C 3.712761 3.581059 2.532266 3.619931 3.662260 28 C 4.377263 4.721314 3.806759 4.767250 4.655941 29 C 4.688089 5.080355 4.350369 5.121804 5.095516 30 C 4.360858 4.392170 3.848246 4.420255 4.636861 31 C 3.670338 3.108359 2.562047 3.123346 3.615402 32 H 3.129562 4.454550 5.212137 6.624355 7.623704 33 H 1.081185 2.857921 3.577794 4.862020 5.900527 34 H 4.372491 2.655412 1.921994 2.478137 3.071390 35 H 4.906622 2.738082 2.167708 1.093642 2.154329 36 H 8.124336 5.740308 5.872065 4.948582 5.669584 37 H 8.617700 6.560483 6.818302 6.309480 7.041300 38 H 10.089338 8.347521 8.554448 8.272135 8.857643 39 H 8.600629 7.281845 6.932489 7.069982 7.209769 40 H 6.823198 5.136262 4.616790 4.606912 4.785974 41 H 3.998281 3.821012 2.723475 3.860209 3.814030 42 H 5.520427 6.128240 5.434207 6.172839 6.060032 43 H 5.011317 5.073068 4.697480 5.095204 5.350197 44 H 2.725011 1.091360 2.188057 2.814060 4.224288 45 H 3.301219 1.091477 2.176544 2.730500 4.173623 46 H 6.058077 4.217811 2.780721 2.167664 1.092422 47 H 6.834365 4.708494 3.511318 2.170872 1.092995 48 H 5.861866 4.237373 2.826372 2.173335 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.431141 0.000000 18 C 2.227529 1.371057 0.000000 19 C 7.735620 6.607885 5.696793 0.000000 20 C 3.594547 2.534521 1.468902 4.227989 0.000000 21 C 4.719706 3.026445 2.501539 3.716230 1.402183 22 C 5.975469 4.403747 3.772426 2.451218 2.423271 23 C 6.322906 5.203846 4.267769 1.429035 2.798955 24 C 5.540476 4.941878 3.762266 2.451757 2.423512 25 C 4.157280 3.762057 2.485033 3.717402 1.401554 26 C 3.860773 6.240979 5.751541 10.288323 6.759535 27 C 4.869352 7.232396 6.549339 10.522921 7.366381 28 C 6.123721 8.524807 7.901938 11.858103 8.746119 29 C 6.573578 8.983548 8.547985 12.907239 9.543143 30 C 5.868355 8.212472 7.959488 12.726233 9.090405 31 C 4.526731 6.850620 6.606917 11.485192 7.761880 32 H 6.755061 7.924994 7.037812 8.875332 7.129685 33 H 5.723045 7.621151 7.213004 11.279480 8.074444 34 H 2.433735 4.182066 3.166856 7.099150 3.777695 35 H 2.118686 4.260686 4.329978 9.798064 5.699547 36 H 3.490047 1.080569 2.214762 6.603684 2.938794 37 H 4.826267 2.738460 2.728260 4.581932 2.162282 38 H 6.863649 5.067403 4.646854 2.672974 3.406882 39 H 6.182704 5.881356 4.632011 2.674381 3.407104 40 H 3.777951 4.032563 2.684993 4.592127 2.151248 41 H 4.886712 7.129846 6.270822 9.758837 6.901162 42 H 7.638101 10.050519 9.624705 13.925185 10.613749 43 H 6.513480 8.772832 8.661210 13.620061 9.866841 44 H 3.380940 5.136978 5.004845 9.877478 6.125022 45 H 2.551097 3.918045 3.530344 8.123074 4.475487 46 H 2.764025 4.794098 4.184391 8.566091 5.079598 47 H 2.689797 4.480955 4.392635 9.427236 5.577711 48 H 3.434260 5.704087 5.399931 10.234573 6.522096 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410346 1.401830 0.000000 24 C 2.788754 2.426572 1.400805 0.000000 25 C 2.414375 2.788787 2.410385 1.385665 0.000000 26 C 8.033064 9.074297 9.028006 7.919014 6.708078 27 C 8.699064 9.606958 9.361170 8.138787 7.053646 28 C 10.081868 10.990139 10.720330 9.476311 8.415472 29 C 10.842401 11.850330 11.706962 10.517739 9.375589 30 C 10.324183 11.431936 11.451325 10.356731 9.125758 31 C 8.970232 10.101686 10.182171 9.139727 7.877110 32 H 7.909147 8.356762 8.081547 7.312770 6.805696 33 H 9.096046 10.058653 10.111660 9.203637 8.147067 34 H 5.108787 6.001954 5.846324 4.728037 3.535708 35 H 6.800744 8.070118 8.398167 7.541141 6.166371 36 H 2.928616 4.249018 5.271975 5.285932 4.289775 37 H 1.085110 2.132885 3.388673 3.873632 3.402707 38 H 2.147114 1.084645 2.158139 3.408712 3.873401 39 H 3.873497 3.409025 2.157353 1.084754 2.148128 40 H 3.396060 3.872995 3.394128 2.143058 1.084233 41 H 8.251524 9.044769 8.667686 7.393286 6.409452 42 H 11.919854 12.916814 12.744680 11.534959 10.414687 43 H 11.054071 12.214037 12.316562 11.267976 10.004391 44 H 7.091753 8.249161 8.559220 7.780418 6.544215 45 H 5.418955 6.519002 6.815086 6.093768 4.902957 46 H 6.434931 7.421302 7.300128 6.144269 4.914786 47 H 6.773294 7.928656 8.083765 7.120458 5.809587 48 H 7.826724 8.928720 8.928242 7.816233 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408700 1.386126 0.000000 29 C 2.826920 2.429189 1.385818 0.000000 30 C 2.444171 2.786309 2.382378 1.390768 0.000000 31 C 1.395934 2.380293 2.723478 2.395438 1.384917 32 H 5.629542 5.615733 6.440120 7.206134 7.217658 33 H 3.136281 3.644301 4.052998 4.054676 3.593216 34 H 3.193805 3.608975 4.993721 5.875511 5.632330 35 H 2.760739 4.038474 4.995555 5.051512 4.098465 36 H 7.294989 8.308512 9.595731 10.023719 9.207846 37 H 8.336889 9.143954 10.513540 11.160261 10.517637 38 H 10.053585 10.631708 12.017015 12.847753 12.383270 39 H 8.141682 8.176629 9.460158 10.594232 10.575122 40 H 5.886796 6.115955 7.455495 8.464833 8.307019 41 H 2.146671 1.082843 2.148268 3.405018 3.869072 42 H 3.910853 3.405412 2.147755 1.084140 2.164411 43 H 3.411366 3.870206 3.380373 2.164412 1.084436 44 H 2.737176 3.985168 4.922816 4.978564 4.044926 45 H 3.459632 4.486917 5.711446 6.133839 5.429306 46 H 3.321230 3.652123 4.734627 5.440583 5.223458 47 H 4.004871 4.723967 5.637176 5.958867 5.405158 48 H 2.663114 3.187378 3.925210 4.234871 3.848255 31 32 33 34 35 31 C 0.000000 32 H 6.479178 0.000000 33 H 3.097832 4.160906 0.000000 34 H 4.431994 4.999036 4.948889 0.000000 35 H 2.827371 7.117695 4.776942 3.481402 0.000000 36 H 7.848135 8.728327 8.546205 5.224230 5.204020 37 H 9.140562 8.371142 9.278353 5.638608 6.814368 38 H 11.037107 9.115496 10.903061 7.026462 8.939474 39 H 9.435256 7.361228 9.473851 5.014773 8.079273 40 H 7.117539 6.436922 7.552893 2.747224 5.623715 41 H 3.368711 5.271333 4.201173 3.168954 4.519357 42 H 3.389585 7.988498 4.821695 6.929529 6.058659 43 H 2.135534 8.008325 4.105461 6.553393 4.570349 44 H 2.801735 5.152645 2.686778 3.638923 2.562762 45 H 4.102393 4.592403 3.791100 2.551829 3.022913 46 H 4.247161 7.396642 6.232334 2.647489 3.061983 47 H 4.426495 8.581568 6.823102 3.881603 2.514065 48 H 3.065147 7.872423 5.721174 3.743926 2.475462 36 37 38 39 40 36 H 0.000000 37 H 2.306560 0.000000 38 H 4.708958 2.457603 0.000000 39 H 6.300536 4.958342 4.303945 0.000000 40 H 4.761947 4.299079 4.957621 2.473511 0.000000 41 H 8.206863 8.807345 10.091256 7.329134 5.426683 42 H 11.086756 12.243460 13.919493 11.570089 9.483834 43 H 9.718838 11.164162 13.134053 11.538740 9.227549 44 H 6.027998 7.105912 9.058789 8.293875 6.098493 45 H 4.823533 5.523759 7.339810 6.663890 4.587507 46 H 5.805576 6.870572 8.446512 6.371675 4.036137 47 H 5.371656 6.958672 8.857627 7.539991 5.153651 48 H 6.700753 8.106610 9.918254 8.081823 5.696866 41 42 43 44 45 41 H 0.000000 42 H 4.290131 0.000000 43 H 4.953042 2.523063 0.000000 44 H 4.470998 5.978337 4.523610 0.000000 45 H 4.562912 7.192734 6.079799 1.772980 0.000000 46 H 3.491014 6.396254 6.058945 4.762472 4.400700 47 H 4.892261 6.873387 5.985403 4.909549 4.820881 48 H 3.550011 5.132246 4.546221 4.414334 4.734362 46 47 48 46 H 0.000000 47 H 1.775688 0.000000 48 H 1.774603 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306485 0.0724275 0.0656118 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9899418103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. 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. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2217 2089. Error on total polarization charges = 0.01775 SCF Done: E(RPBE1PBE) = -1794.14177892 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11963017D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2217 2089. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time.