Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12750.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= 12752. 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 5-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=d mso) ---------------------------------------------------------------------- 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=21,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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 -2.90263 8.1033 6.70714 F -1.69755 11.03106 3.03332 F 2.32138 9.16908 -0.07399 O 1.17722 8.31521 4.49273 N 1.07958 11.28679 4.98064 N 2.36559 11.07033 5.32456 N 2.15811 13.02541 4.21169 N -0.4806 7.32632 6.51178 N 3.57726 4.01514 12.02841 C 2.9682 12.14025 4.84318 C 0.97681 12.44867 4.31589 C 0.04692 10.31385 5.24096 C 0.06346 9.13361 4.23966 C -1.25823 8.3194 4.39599 C -1.26275 7.08975 3.48717 C -1.42802 7.89549 5.82443 C -2.17055 7.37488 8.07238 C -0.87725 7.02782 7.79549 C 2.82083 4.52522 11.31293 C 0.06907 6.38524 8.71245 C -0.20954 6.27032 10.07851 C 0.68623 5.65944 10.93397 C 1.88985 5.15319 10.43246 C 2.18154 5.26513 9.07033 C 1.27583 5.87575 8.2232 C 0.19293 9.62957 2.81204 C 1.22144 9.17129 1.9952 C 1.31795 9.62758 0.69382 C 0.42452 10.53319 0.15349 C -0.6038 11.00036 0.96024 C -0.69758 10.54247 2.25911 H 4.02897 12.28956 4.9588 H 0.03683 12.82472 3.9478 H 0.99124 7.85361 5.32841 H -2.08515 8.9753 4.12542 H -2.72736 7.23229 8.98212 H -1.12789 6.67177 10.48242 H 0.46423 5.57728 11.98785 H 3.11096 4.87286 8.68392 H 1.49513 5.95718 7.1692 H 1.93759 8.4642 2.38189 H 0.53508 10.86458 -0.86805 H -1.3282 11.71368 0.59632 H -0.90755 10.83156 5.20966 H 0.19926 9.92115 6.24341 H -0.41245 6.45216 3.72174 H -2.17838 6.51844 3.62767 H -1.19789 7.38758 2.4422 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103296 6.707136 2 9 0 -1.697547 11.031065 3.033318 3 9 0 2.321382 9.169082 -0.073993 4 8 0 1.177222 8.315207 4.492729 5 7 0 1.079580 11.286791 4.980642 6 7 0 2.365590 11.070334 5.324565 7 7 0 2.158110 13.025410 4.211694 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577256 4.015137 12.028407 10 6 0 2.968202 12.140251 4.843179 11 6 0 0.976807 12.448671 4.315888 12 6 0 0.046924 10.313850 5.240962 13 6 0 0.063463 9.133608 4.239663 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262751 7.089747 3.487168 16 6 0 -1.428023 7.895493 5.824426 17 6 0 -2.170547 7.374877 8.072379 18 6 0 -0.877247 7.027816 7.795490 19 6 0 2.820834 4.525215 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209541 6.270315 10.078509 22 6 0 0.686234 5.659440 10.933965 23 6 0 1.889846 5.153190 10.432461 24 6 0 2.181539 5.265131 9.070329 25 6 0 1.275829 5.875749 8.223199 26 6 0 0.192925 9.629566 2.812042 27 6 0 1.221440 9.171286 1.995200 28 6 0 1.317945 9.627577 0.693817 29 6 0 0.424521 10.533186 0.153490 30 6 0 -0.603795 11.000362 0.960239 31 6 0 -0.697583 10.542471 2.259114 32 1 0 4.028969 12.289557 4.958800 33 1 0 0.036834 12.824723 3.947804 34 1 0 0.991242 7.853614 5.328405 35 1 0 -2.085155 8.975304 4.125424 36 1 0 -2.727360 7.232291 8.982125 37 1 0 -1.127889 6.671767 10.482418 38 1 0 0.464226 5.577284 11.987854 39 1 0 3.110955 4.872863 8.683922 40 1 0 1.495128 5.957176 7.169198 41 1 0 1.937585 8.464203 2.381888 42 1 0 0.535077 10.864577 -0.868052 43 1 0 -1.328201 11.713681 0.596319 44 1 0 -0.907545 10.831558 5.209662 45 1 0 0.199262 9.921147 6.243410 46 1 0 -0.412453 6.452165 3.721739 47 1 0 -2.178379 6.518445 3.627673 48 1 0 -1.197886 7.387577 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646898 4.215455 4.784679 0.000000 5 N 5.382693 3.401456 5.619261 3.012956 0.000000 6 N 6.202332 4.664808 5.723735 3.113663 1.348688 7 N 7.487689 4.498008 5.767585 4.819454 2.185704 8 N 2.551095 5.225497 7.390487 2.793356 4.523701 9 N 9.328335 12.568151 13.213949 9.002067 10.430068 10 C 7.364643 5.125925 5.781419 4.238088 2.077061 11 C 6.296852 3.287364 5.642220 4.142097 1.342544 12 C 3.966870 2.903665 5.893420 2.414953 1.442484 13 C 3.993451 2.856006 4.868992 1.405091 2.493540 14 C 2.844672 3.066432 5.789324 2.437371 3.822639 15 C 3.752954 3.991117 5.463654 2.909703 5.033106 16 C 1.731131 4.206511 7.104324 2.955821 4.301273 17 C 1.711848 6.243683 9.474174 4.990558 5.951910 18 C 2.538372 6.275124 8.760423 4.097127 5.467304 19 C 8.171536 11.458352 12.307598 7.973747 9.425961 20 C 3.975418 7.546995 9.488113 4.770622 6.242814 21 C 4.688143 8.632127 10.857335 6.107834 7.267401 22 C 6.059574 9.846674 11.669037 6.984532 8.201454 23 C 6.748997 10.107726 11.256073 6.766580 8.246207 24 C 6.283995 9.205368 9.943793 5.591604 7.362081 25 C 4.971911 7.896399 8.987915 4.458372 6.311265 26 C 5.204200 2.363693 3.615463 2.349700 2.869735 27 C 6.352233 3.613440 2.343382 2.640545 3.661741 28 C 7.503110 4.066477 1.344111 4.021673 4.602899 29 C 7.741095 3.611712 2.347469 4.931023 4.929343 30 C 6.834065 2.344119 3.602760 4.781272 4.368001 31 C 5.531427 1.355745 4.055088 3.669419 3.334522 32 H 8.284230 6.171245 6.162972 4.913771 3.115271 33 H 6.208560 2.657362 5.895568 4.683285 2.125867 34 H 4.138291 4.753231 5.717135 0.972631 3.451876 35 H 2.844977 2.359892 6.090174 3.348693 4.011224 36 H 2.442323 7.132987 10.547712 6.047573 6.851542 37 H 4.410411 8.649687 11.382964 6.625014 7.512716 38 H 6.752956 10.705172 12.721564 8.011335 9.059699 39 H 7.106795 9.642327 9.786828 5.758051 7.679794 40 H 4.915239 7.283064 7.966357 3.581181 5.776440 41 H 6.501205 4.497480 2.583700 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889140 43 H 7.270198 2.557605 4.499306 5.745327 5.020153 44 H 3.696781 2.323872 6.411459 3.345485 2.051427 45 H 3.625098 3.890308 6.706607 2.569111 2.057796 46 H 4.223718 4.805384 5.409535 2.567570 5.213886 47 H 3.538273 4.576920 6.401254 3.903426 5.931437 48 H 4.648450 3.724794 4.678699 3.272050 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688259 0.000000 9 N 9.807417 12.012493 7.606789 0.000000 10 C 1.318937 1.355924 6.152429 10.863514 0.000000 11 C 2.201354 1.318697 5.760595 11.720485 2.082982 12 C 2.440383 3.587347 3.289164 9.909916 3.468117 13 C 3.198079 4.419780 2.953781 9.960423 4.223937 14 C 4.643483 5.818234 2.463230 10.008115 5.715031 15 C 5.690866 6.889073 3.133054 10.287451 6.726613 16 C 4.972019 6.463536 1.301551 8.865628 6.189314 17 C 6.464010 8.097573 2.300816 7.744369 7.716428 18 C 5.741377 7.617619 1.376350 6.843714 7.045609 19 C 8.882924 11.095948 6.465032 1.159423 9.993406 20 C 6.221084 8.289316 2.455747 5.377766 7.516408 21 C 7.229901 9.255085 3.729632 4.819519 8.483094 22 C 7.972664 10.080320 4.867820 3.501363 9.181828 23 C 7.831317 10.037019 5.070819 2.586419 9.012322 24 C 6.911223 9.155808 4.228667 3.501533 8.108940 25 C 6.047592 8.245498 2.849233 4.820586 7.316601 26 C 3.620643 4.165661 4.409836 11.310035 4.258077 27 C 4.000017 4.543618 5.167238 11.523931 4.469554 28 C 4.962150 4.962520 6.509936 12.848226 5.123874 29 C 5.549441 5.068089 7.178518 13.908212 5.571908 30 C 5.279156 4.722383 6.658333 13.739683 5.397753 31 C 4.365622 4.258232 5.336282 12.502777 4.761121 32 H 2.094545 2.144705 6.883433 10.892631 1.077445 33 H 3.224354 2.147027 6.088855 12.467539 3.140560 34 H 3.498019 5.418127 1.960798 8.143181 4.745426 35 H 5.063222 5.866524 3.314886 10.914362 6.005704 36 H 7.351630 8.954611 3.340566 7.705718 8.582446 37 H 7.625958 9.512547 4.075950 5.620156 8.859080 38 H 8.842409 10.900114 5.825733 3.483232 10.019422 39 H 7.088688 9.347340 4.861777 3.484065 8.221108 40 H 5.504976 7.690664 2.492034 5.631934 6.768362 41 H 3.954043 4.919495 4.919188 10.748862 4.542406 42 H 6.460775 5.753890 8.246988 14.916043 6.337634 43 H 6.034426 5.190947 7.413507 14.629550 6.056142 44 H 3.283844 3.899637 3.763575 10.633547 4.107116 45 H 2.618756 4.195403 2.695804 8.930733 3.814721 46 H 5.622638 7.074984 2.924574 9.531926 6.711243 47 H 6.651826 7.841353 3.442851 10.486478 7.718125 48 H 5.879549 6.795512 4.132769 11.228123 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696027 2.528879 1.560203 0.000000 15 C 5.866896 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503784 1.499654 2.477764 17 C 7.054109 4.644530 4.772174 3.903883 4.682900 18 C 6.703045 4.263534 4.238302 3.656494 4.325978 19 C 10.730340 8.835817 8.880962 8.881365 9.192118 20 C 7.544464 5.242679 5.249703 4.912689 5.438165 21 C 8.531548 6.310136 6.508848 6.131030 6.725065 22 C 9.485622 7.381228 7.567785 7.321301 7.829375 23 C 9.564003 7.548539 7.584863 7.508278 7.869321 24 C 8.698237 6.686568 6.541154 6.558200 6.809115 25 C 7.652437 5.486409 5.286968 5.200038 5.508917 26 C 3.289890 2.527689 1.516851 2.516199 3.004242 27 C 4.023269 3.635920 2.525855 3.555029 3.567909 28 C 4.603732 4.771058 3.793515 4.696174 4.572022 29 C 4.615155 5.106179 4.334281 5.072601 5.081099 30 C 3.981995 4.383985 3.832052 4.406837 4.702393 31 C 3.266114 3.081879 2.546892 3.134103 3.707942 32 H 3.123195 4.454180 5.118829 6.635762 7.563466 33 H 1.077242 2.824330 3.702732 4.709139 5.898394 34 H 4.705311 2.636692 1.919510 2.479205 3.009008 35 H 4.634238 2.753523 2.157468 1.089601 2.153844 36 H 7.918664 5.584708 5.821911 4.936883 5.688581 37 H 8.707954 6.489824 6.815568 6.306846 7.009024 38 H 10.312020 8.254075 8.534783 8.253633 8.805206 39 H 9.001510 7.130680 6.869687 7.025292 7.144937 40 H 7.109820 4.979558 4.552094 4.566371 4.737717 41 H 4.532045 3.894881 2.722456 3.780313 3.654165 42 H 5.438540 6.153182 5.413633 6.115879 6.037340 43 H 4.437169 5.042143 4.676266 5.095442 5.453628 44 H 2.639066 1.086284 2.183298 2.663829 4.134526 45 H 3.272353 1.087347 2.157235 2.846548 4.213215 46 H 6.183942 4.175126 2.772161 2.157894 1.088366 47 H 6.752512 4.686126 3.498495 2.163429 1.088348 48 H 5.818477 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367386 0.000000 19 C 7.715908 6.598153 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417191 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446514 2.417700 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835223 6.191992 5.722685 10.257943 6.734672 27 C 4.828071 7.187821 6.530108 10.533951 7.362844 28 C 6.071540 8.466842 7.874731 11.876798 8.739046 29 C 6.522949 8.911683 8.507784 12.898493 9.517752 30 C 5.829226 8.135194 7.910534 12.682028 9.047036 31 C 4.500165 6.782133 6.560224 11.426207 7.714652 32 H 7.059452 8.501909 7.733284 10.105423 8.039383 33 H 5.474014 7.182303 7.017433 11.440174 8.010606 34 H 2.469946 4.213727 3.203077 7.088031 3.802406 35 H 2.117645 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076108 2.207449 6.598740 2.934316 37 H 4.825399 2.718416 2.721980 4.570541 2.155824 38 H 6.851463 5.050180 4.634599 2.667578 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971445 9.579789 13.920794 10.586201 43 H 6.474691 8.684828 8.601672 13.554862 9.808986 44 H 3.044554 4.662506 4.599552 9.535232 5.743955 45 H 2.631896 3.929964 3.455313 7.854219 4.314596 46 H 2.745154 4.782297 4.140393 8.473102 5.014334 47 H 2.699077 4.526472 4.395805 9.382338 5.560910 48 H 3.427887 5.713595 5.374939 10.150523 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782820 2.421684 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382315 0.000000 26 C 8.015491 9.053778 8.999348 7.884734 6.674162 27 C 8.706505 9.618785 9.369057 8.138629 7.046382 28 C 10.083495 11.000264 10.732586 9.483812 8.412466 29 C 10.820356 11.833872 11.693963 10.504739 9.356102 30 C 10.279671 11.387047 11.407482 10.316226 9.085441 31 C 8.923701 10.050472 10.126339 9.084730 7.825788 32 H 8.967032 9.530736 9.244704 8.346270 7.705389 33 H 8.978113 10.028432 10.214541 9.380163 8.252415 34 H 5.149000 6.027415 5.843900 4.703089 3.517495 35 H 6.802508 8.064229 8.377822 7.511468 6.139643 36 H 2.909788 4.235111 5.267326 5.289120 4.294380 37 H 1.080587 2.125969 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152091 3.399788 3.862694 39 H 3.863087 3.400098 2.151065 1.080277 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079648 41 H 8.286210 9.086836 8.704988 7.418141 6.423311 42 H 11.894911 12.899764 12.734086 11.525452 10.396536 43 H 10.990612 12.148198 12.253390 11.212088 9.951468 44 H 6.708041 7.877727 8.206515 7.445287 6.197465 45 H 5.310714 6.356146 6.568077 5.796497 4.630746 46 H 6.362607 7.338374 7.212607 6.061787 4.842075 47 H 6.749161 7.894669 8.044844 7.085350 5.784762 48 H 7.780639 8.868285 8.852733 7.736757 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391077 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711003 2.385971 1.380412 32 H 5.138030 5.136999 5.711906 6.258425 6.254040 33 H 3.394606 4.308544 4.738293 4.449524 3.558686 34 H 3.181729 3.591588 4.973237 5.855000 5.614894 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234979 8.256503 9.528795 9.938564 9.113646 37 H 8.326331 9.154224 10.513592 11.135856 10.472980 38 H 10.034447 10.646284 12.028673 12.830227 12.335264 39 H 8.100623 8.172252 9.469106 10.584161 10.535696 40 H 5.845254 6.097185 7.445388 8.444301 8.269847 41 H 2.141715 1.078127 2.141723 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079625 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079827 44 H 2.899034 4.197838 5.176411 5.237204 4.263608 45 H 3.443740 4.433331 5.668829 6.124742 5.451743 46 H 3.360046 3.611670 4.716549 5.485222 5.324339 47 H 3.995924 4.610998 5.522544 5.912967 5.448128 48 H 2.664142 3.038842 3.795239 4.214884 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716722 0.000000 33 H 2.932527 4.152789 0.000000 34 H 4.416178 5.389061 5.246797 0.000000 35 H 2.804368 7.004377 4.399138 3.488491 0.000000 36 H 7.763772 9.349388 8.016262 5.250116 5.199814 37 H 9.098914 9.416109 9.050780 5.696607 6.828910 38 H 10.984137 10.352275 10.832841 7.057456 8.936649 39 H 9.376970 8.350248 9.752595 4.963623 8.038003 40 H 7.066954 7.169746 7.724455 2.690520 5.584987 41 H 3.358330 5.064355 5.007902 3.154417 4.414021 42 H 3.376740 6.941906 5.223302 6.904351 5.947249 43 H 2.129389 6.932687 3.785523 6.532425 4.530593 44 H 2.972102 5.153432 2.541032 3.533786 2.451126 45 H 4.130979 4.682547 3.704989 2.395654 3.255617 46 H 4.353295 7.438528 6.392375 2.552605 3.054034 47 H 4.500944 8.579557 6.691696 3.836882 2.508506 48 H 3.199559 7.594913 5.775287 3.652350 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304106 4.943525 4.291544 0.000000 40 H 4.768860 4.285824 4.942320 2.465973 0.000000 41 H 8.175723 8.844690 10.138031 7.347799 5.422111 42 H 10.993770 12.213856 13.900892 11.566157 9.465816 43 H 9.610528 11.099368 13.062742 11.485304 9.182117 44 H 5.522493 6.719700 8.685219 7.982786 5.776869 45 H 4.826554 5.503543 7.206802 6.318166 4.271934 46 H 5.799918 6.801974 8.358387 6.287437 3.971002 47 H 5.429651 6.936466 8.818264 7.500043 5.133427 48 H 6.718188 8.072324 9.856943 7.990558 5.625202 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517373 0.000000 44 H 4.657836 6.246668 4.715721 0.000000 45 H 4.478371 7.181624 6.118493 1.767061 0.000000 46 H 3.371376 6.436876 6.187923 4.651679 4.332073 47 H 4.720076 6.816396 6.074733 4.766619 4.906489 48 H 3.315711 5.103964 4.705255 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769671 0.000000 48 H 1.768934 1.766949 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): 0.2389042 0.0704148 0.0657451 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 3134.6632726904 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. Nuclear repulsion after empirical dispersion term = 3134.6234202045 Hartrees. ------------------------------------------------------------------------------ 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.87D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2723 401. Error on total polarization charges = 0.02213 SCF Done: E(RPW6B95D3) = -1797.97517588 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0029 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 0.12107842D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2723 401. 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. New state 2 was old state 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 13 New state 9 was old state 14 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 9 New state 8 was old state 6 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 148 NMult 136 NNew 12 Iteration 8 Dimension 150 NMult 148 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7810 1.2273 -1.6167 7.2921 0.7464 2 -0.1560 -0.2218 0.7035 0.5684 0.0646 3 -0.2207 0.2949 -0.4854 0.3712 0.0446 4 -0.0087 -0.3974 0.6319 0.5573 0.0674 5 -0.2897 0.4554 -0.8153 0.9561 0.1209 6 -0.1855 0.0912 -0.0616 0.0465 0.0059 7 -0.3672 0.1579 0.0754 0.1655 0.0219 8 -0.3493 0.0365 0.1934 0.1607 0.0214 9 0.6655 -0.4345 0.0912 0.6400 0.0855 10 0.0668 0.1242 -0.6122 0.3947 0.0532 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2764 -0.1903 0.2507 0.1754 0.7618 2 0.0276 0.0384 -0.1214 0.0170 0.0664 3 0.0400 -0.0538 0.0889 0.0124 0.0458 4 0.0030 0.0731 -0.1171 0.0191 0.0701 5 0.0557 -0.0878 0.1577 0.0357 0.1254 6 0.0353 -0.0170 0.0110 0.0017 0.0058 7 0.0734 -0.0321 -0.0153 0.0067 0.0224 8 0.0699 -0.0084 -0.0392 0.0065 0.0217 9 -0.1350 0.0874 -0.0186 0.0262 0.0873 10 -0.0145 -0.0276 0.1245 0.0165 0.0543 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.1186 4.5034 -3.2653 2 -2.3412 -0.2871 -0.5754 3 1.9446 0.8352 -0.4550 4 -2.9235 -0.9607 -0.3740 5 3.2015 0.6651 -0.8532 6 0.5347 1.1071 -0.2234 7 0.6490 1.2986 -0.5077 8 -0.4383 1.0889 -1.0590 9 -1.9700 -2.9633 1.4359 10 1.7621 -0.1943 0.1774 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0058 -4.6507 8.2544 3.0996 4.9890 -0.1516 2 -0.2726 1.1699 -2.9915 0.5379 0.3094 -1.2415 3 0.2018 -1.4515 2.2296 0.3260 0.7903 0.4870 4 -0.7780 2.1599 -1.6141 0.5171 -0.1435 -1.0765 5 0.1679 -2.6958 2.9307 0.7537 0.7825 1.7287 6 0.1483 -0.0293 1.8550 0.0303 1.0591 -1.1073 7 0.2703 -0.7176 -0.4777 0.8734 1.2281 -0.8254 8 0.1709 -0.0834 -0.8326 0.8357 0.8664 -0.8506 9 -0.3850 2.1124 -0.1614 -1.3375 -2.4408 1.0699 10 0.0754 -0.7111 3.5978 -0.3577 0.0319 1.1708 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 117.1720 123.4356 -168.5870 24.0069 89.74 2 -38.0588 75.0234 -61.2264 -8.0873 91.06 3 -27.2084 54.7142 -56.9322 -9.8088 91.78 4 -149.0608 180.1952 -167.9924 -45.6193 94.70 5 -10.0330 39.3437 -84.1427 -18.2773 91.32 6 -5.4725 -42.8745 39.5942 -2.9176 92.65 7 -14.0141 14.5193 48.3285 16.2779 83.74 8 12.2035 -28.1987 22.0371 2.0140 89.23 9 -83.7991 123.5945 -108.8119 -23.0055 91.80 10 -28.3735 42.0319 -7.1924 2.1553 89.54 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7706.1939 -3908.5935 -3733.1492 21.4837 2 -258.3194 -45.0457 286.2501 -5.7050 3 303.4421 -174.1810 -156.1578 -8.9656 4 -17.9190 -269.9602 167.1284 -40.2502 5 655.8337 -214.2130 -491.9383 -16.7726 6 70.1345 -71.4191 -9.7312 -3.6719 7 168.5460 -145.0319 27.0601 16.8581 8 -108.2583 -28.1035 144.8330 2.8237 9 927.0773 -910.5880 -92.6444 -25.3850 10 -83.2642 17.0618 76.7982 3.5319 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4922 -0.2335 -0.4053 1.1311 0.7541 2 -0.0043 -0.0085 -0.0854 0.0983 0.0655 3 -0.0088 -0.0159 -0.0431 0.0678 0.0452 4 -0.0000 -0.0290 -0.0740 0.1031 0.0687 5 -0.0161 -0.0400 -0.1285 0.1847 0.1231 6 -0.0066 -0.0015 -0.0007 0.0088 0.0059 7 -0.0270 -0.0051 -0.0012 0.0332 0.0221 8 -0.0244 -0.0003 -0.0076 0.0323 0.0215 9 -0.0899 -0.0380 -0.0017 0.1295 0.0864 10 -0.0010 -0.0034 -0.0762 0.0806 0.0537 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1780 eV 296.75 nm f=0.7464 =0.000 113 -> 114 0.69920 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82163723 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.6411 eV 267.15 nm f=0.0646 =0.000 109 -> 114 0.38400 113 -> 115 0.52463 113 -> 116 -0.16403 113 -> 117 -0.17310 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9077 eV 252.63 nm f=0.0446 =0.000 112 -> 114 0.68237 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9365 eV 251.16 nm f=0.0674 =0.000 109 -> 114 -0.39149 112 -> 114 0.10166 113 -> 115 0.42630 113 -> 117 0.32818 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1600 eV 240.28 nm f=0.1209 =0.000 110 -> 118 0.16601 111 -> 114 0.43767 112 -> 114 -0.11392 112 -> 115 0.23903 112 -> 116 0.38570 113 -> 116 -0.11708 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1695 eV 239.84 nm f=0.0059 =0.000 110 -> 118 -0.15504 111 -> 114 0.50795 112 -> 115 -0.19104 112 -> 116 -0.35154 113 -> 116 0.11125 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3904 eV 230.01 nm f=0.0219 =0.000 103 -> 114 -0.11226 106 -> 114 0.26261 106 -> 115 0.11128 107 -> 114 0.47043 107 -> 115 0.19235 109 -> 114 0.16595 110 -> 114 0.11033 113 -> 117 0.15500 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4284 eV 228.40 nm f=0.0214 =0.000 112 -> 116 0.10643 113 -> 116 0.59697 113 -> 120 0.19575 113 -> 122 0.10648 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4505 eV 227.47 nm f=0.0855 =0.000 106 -> 114 0.15186 108 -> 114 -0.22529 109 -> 114 -0.21575 110 -> 114 0.42280 111 -> 114 0.11286 113 -> 117 -0.32902 113 -> 120 0.12597 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5010 eV 225.38 nm f=0.0532 =0.000 107 -> 114 0.15875 108 -> 114 0.15709 109 -> 114 -0.10668 110 -> 114 -0.29188 113 -> 116 -0.20709 113 -> 119 -0.25516 113 -> 120 0.38719 113 -> 122 0.17354 113 -> 123 0.11095 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27774 -24.90053 -24.89306 -19.30161 -14.55768 Alpha occ. eigenvalues -- -14.49414 -14.48299 -14.47292 -14.46294 -10.39593 Alpha occ. eigenvalues -- -10.39274 -10.38903 -10.38130 -10.36666 -10.35364 Alpha occ. eigenvalues -- -10.35019 -10.34930 -10.34876 -10.34667 -10.34032 Alpha occ. eigenvalues -- -10.33620 -10.33240 -10.33138 -10.32605 -10.32567 Alpha occ. eigenvalues -- -10.32066 -10.31871 -10.31851 -10.31622 -10.31588 Alpha occ. eigenvalues -- -10.29019 -8.09139 -6.02705 -6.02364 -6.02129 Alpha occ. eigenvalues -- -1.28511 -1.27998 -1.12559 -1.08269 -1.02001 Alpha occ. eigenvalues -- -0.95424 -0.94730 -0.91796 -0.91697 -0.88518 Alpha occ. eigenvalues -- -0.86178 -0.84492 -0.83563 -0.81214 -0.80043 Alpha occ. eigenvalues -- -0.79378 -0.77607 -0.76372 -0.70766 -0.69272 Alpha occ. eigenvalues -- -0.67666 -0.66953 -0.66122 -0.65944 -0.63967 Alpha occ. eigenvalues -- -0.62857 -0.62092 -0.59329 -0.59115 -0.57881 Alpha occ. eigenvalues -- -0.57314 -0.56735 -0.55454 -0.54920 -0.53083 Alpha occ. eigenvalues -- -0.52089 -0.51660 -0.50846 -0.50652 -0.50005 Alpha occ. eigenvalues -- -0.49061 -0.48640 -0.47949 -0.47731 -0.47024 Alpha occ. eigenvalues -- -0.46249 -0.46170 -0.46017 -0.45553 -0.44887 Alpha occ. eigenvalues -- -0.44369 -0.43428 -0.43360 -0.43055 -0.42005 Alpha occ. eigenvalues -- -0.41093 -0.40728 -0.40292 -0.39695 -0.39273 Alpha occ. eigenvalues -- -0.38857 -0.38689 -0.38120 -0.37618 -0.36922 Alpha occ. eigenvalues -- -0.36556 -0.36396 -0.33138 -0.32362 -0.31727 Alpha occ. eigenvalues -- -0.31497 -0.31305 -0.30902 -0.29563 -0.29314 Alpha occ. eigenvalues -- -0.28495 -0.27060 -0.25352 Alpha virt. eigenvalues -- -0.07217 -0.04153 -0.03129 -0.02257 -0.01427 Alpha virt. eigenvalues -- -0.00840 -0.00481 -0.00266 0.00416 0.00692 Alpha virt. eigenvalues -- 0.00988 0.01263 0.01694 0.01950 0.02415 Alpha virt. eigenvalues -- 0.02514 0.02736 0.02826 0.02882 0.03202 Alpha virt. eigenvalues -- 0.03411 0.03869 0.04519 0.04719 0.04989 Alpha virt. eigenvalues -- 0.05296 0.05613 0.05645 0.05809 0.06383 Alpha virt. eigenvalues -- 0.06610 0.06880 0.07014 0.07774 0.07944 Alpha virt. eigenvalues -- 0.08106 0.08346 0.08767 0.08974 0.09401 Alpha virt. eigenvalues -- 0.09454 0.09737 0.10222 0.10545 0.10857 Alpha virt. eigenvalues -- 0.10921 0.11071 0.11216 0.11339 0.11706 Alpha virt. eigenvalues -- 0.11924 0.12181 0.12332 0.12375 0.12593 Alpha virt. eigenvalues -- 0.12708 0.12925 0.13218 0.13285 0.13511 Alpha virt. eigenvalues -- 0.13722 0.13813 0.13974 0.14203 0.14474 Alpha virt. eigenvalues -- 0.14610 0.14676 0.14935 0.15146 0.15223 Alpha virt. eigenvalues -- 0.15424 0.15675 0.16016 0.16064 0.16418 Alpha virt. eigenvalues -- 0.16523 0.16611 0.17063 0.17329 0.17484 Alpha virt. eigenvalues -- 0.17665 0.17871 0.18023 0.18178 0.18338 Alpha virt. eigenvalues -- 0.18376 0.18604 0.18869 0.19152 0.19392 Alpha virt. eigenvalues -- 0.19518 0.19735 0.20030 0.20406 0.20752 Alpha virt. eigenvalues -- 0.20868 0.21065 0.21169 0.21526 0.21882 Alpha virt. eigenvalues -- 0.21978 0.22573 0.22805 0.22934 0.23270 Alpha virt. eigenvalues -- 0.23333 0.23601 0.23768 0.24225 0.24387 Alpha virt. eigenvalues -- 0.24540 0.24702 0.24897 0.25157 0.25368 Alpha virt. eigenvalues -- 0.25474 0.25909 0.26239 0.26321 0.26554 Alpha virt. eigenvalues -- 0.26682 0.26812 0.26868 0.27148 0.27285 Alpha virt. eigenvalues -- 0.27367 0.27659 0.27847 0.28158 0.28358 Alpha virt. eigenvalues -- 0.28597 0.28747 0.29051 0.29240 0.29358 Alpha virt. eigenvalues -- 0.29568 0.29781 0.30052 0.30308 0.30855 Alpha virt. eigenvalues -- 0.30972 0.31225 0.31456 0.31639 0.31704 Alpha virt. eigenvalues -- 0.31942 0.32214 0.32427 0.32773 0.33156 Alpha virt. eigenvalues -- 0.33370 0.33503 0.33854 0.34237 0.34546 Alpha virt. eigenvalues -- 0.34703 0.34884 0.35328 0.35734 0.35945 Alpha virt. eigenvalues -- 0.36199 0.36346 0.36862 0.36964 0.37443 Alpha virt. eigenvalues -- 0.37852 0.38311 0.38513 0.38799 0.38915 Alpha virt. eigenvalues -- 0.39242 0.39416 0.39729 0.40165 0.40720 Alpha virt. eigenvalues -- 0.40842 0.41441 0.41601 0.41801 0.41898 Alpha virt. eigenvalues -- 0.42170 0.42433 0.42584 0.43136 0.43425 Alpha virt. eigenvalues -- 0.43853 0.44578 0.44813 0.45007 0.45397 Alpha virt. eigenvalues -- 0.45480 0.45959 0.46096 0.46596 0.46845 Alpha virt. eigenvalues -- 0.46991 0.47368 0.47681 0.48128 0.48565 Alpha virt. eigenvalues -- 0.49051 0.49248 0.49314 0.49389 0.49735 Alpha virt. eigenvalues -- 0.50348 0.50503 0.50821 0.51288 0.51628 Alpha virt. eigenvalues -- 0.51965 0.52063 0.52207 0.52779 0.53453 Alpha virt. eigenvalues -- 0.53678 0.53787 0.54508 0.54920 0.55166 Alpha virt. eigenvalues -- 0.55882 0.56213 0.56490 0.56661 0.56897 Alpha virt. eigenvalues -- 0.56955 0.57804 0.58485 0.58730 0.58866 Alpha virt. eigenvalues -- 0.59565 0.59641 0.60032 0.60395 0.60666 Alpha virt. eigenvalues -- 0.61005 0.61359 0.61766 0.61886 0.62035 Alpha virt. eigenvalues -- 0.62715 0.62897 0.63200 0.63469 0.63633 Alpha virt. eigenvalues -- 0.64031 0.64339 0.64754 0.64921 0.65449 Alpha virt. eigenvalues -- 0.66030 0.66416 0.66541 0.66838 0.66959 Alpha virt. eigenvalues -- 0.67257 0.67829 0.68095 0.68540 0.68738 Alpha virt. eigenvalues -- 0.69186 0.69768 0.69819 0.70271 0.70396 Alpha virt. eigenvalues -- 0.70928 0.71069 0.71199 0.72059 0.72195 Alpha virt. eigenvalues -- 0.72246 0.72629 0.73054 0.73623 0.73799 Alpha virt. eigenvalues -- 0.74266 0.74366 0.74791 0.74912 0.75234 Alpha virt. eigenvalues -- 0.75536 0.75854 0.76235 0.76671 0.77151 Alpha virt. eigenvalues -- 0.77359 0.77637 0.77682 0.78249 0.78448 Alpha virt. eigenvalues -- 0.78581 0.78857 0.79394 0.79728 0.80087 Alpha virt. eigenvalues -- 0.80578 0.80777 0.81450 0.81545 0.81865 Alpha virt. eigenvalues -- 0.82139 0.82516 0.83030 0.83454 0.83679 Alpha virt. eigenvalues -- 0.83806 0.84028 0.84274 0.84855 0.85137 Alpha virt. eigenvalues -- 0.85423 0.85702 0.85960 0.86684 0.87771 Alpha virt. eigenvalues -- 0.87799 0.88083 0.88355 0.88603 0.89004 Alpha virt. eigenvalues -- 0.89246 0.89564 0.89740 0.89904 0.90056 Alpha virt. eigenvalues -- 0.90378 0.90573 0.91042 0.91211 0.91569 Alpha virt. eigenvalues -- 0.92249 0.92263 0.92360 0.93175 0.93542 Alpha virt. eigenvalues -- 0.93876 0.94319 0.94400 0.94810 0.95077 Alpha virt. eigenvalues -- 0.95674 0.95947 0.96225 0.96793 0.96851 Alpha virt. eigenvalues -- 0.97105 0.97942 0.98007 0.98256 0.98915 Alpha virt. eigenvalues -- 0.99136 1.00080 1.00245 1.00599 1.00859 Alpha virt. eigenvalues -- 1.00973 1.01839 1.01898 1.02463 1.02881 Alpha virt. eigenvalues -- 1.03486 1.03955 1.04269 1.04348 1.04899 Alpha virt. eigenvalues -- 1.05178 1.05668 1.05833 1.06423 1.06754 Alpha virt. eigenvalues -- 1.07521 1.07797 1.08223 1.08946 1.09250 Alpha virt. eigenvalues -- 1.10330 1.10588 1.10885 1.11211 1.11550 Alpha virt. eigenvalues -- 1.12216 1.12527 1.13366 1.13534 1.13901 Alpha virt. eigenvalues -- 1.14152 1.14572 1.15455 1.16167 1.16874 Alpha virt. eigenvalues -- 1.17203 1.17953 1.18291 1.18724 1.19378 Alpha virt. eigenvalues -- 1.19515 1.20654 1.20924 1.21089 1.21632 Alpha virt. eigenvalues -- 1.21737 1.22368 1.22583 1.23069 1.23512 Alpha virt. eigenvalues -- 1.24555 1.24647 1.25308 1.25603 1.26525 Alpha virt. eigenvalues -- 1.27654 1.27721 1.28327 1.28602 1.29011 Alpha virt. eigenvalues -- 1.29885 1.30309 1.31115 1.31449 1.32024 Alpha virt. eigenvalues -- 1.32513 1.33386 1.33718 1.34315 1.35052 Alpha virt. eigenvalues -- 1.35586 1.35673 1.35943 1.36071 1.36992 Alpha virt. eigenvalues -- 1.37706 1.38427 1.38985 1.39961 1.40731 Alpha virt. eigenvalues -- 1.41386 1.41708 1.42115 1.42558 1.43360 Alpha virt. eigenvalues -- 1.43703 1.44055 1.44437 1.45099 1.45204 Alpha virt. eigenvalues -- 1.45385 1.45745 1.46527 1.47497 1.47715 Alpha virt. eigenvalues -- 1.47796 1.48818 1.49542 1.50621 1.51583 Alpha virt. eigenvalues -- 1.51989 1.52549 1.52672 1.53227 1.53989 Alpha virt. eigenvalues -- 1.54479 1.54841 1.55010 1.55897 1.56857 Alpha virt. eigenvalues -- 1.56889 1.58385 1.58503 1.59742 1.60777 Alpha virt. eigenvalues -- 1.61745 1.62002 1.62522 1.63600 1.64476 Alpha virt. eigenvalues -- 1.65346 1.66035 1.66753 1.67778 1.68190 Alpha virt. eigenvalues -- 1.69168 1.69873 1.70667 1.70904 1.71976 Alpha virt. eigenvalues -- 1.72442 1.72976 1.74108 1.74718 1.75235 Alpha virt. eigenvalues -- 1.76356 1.76885 1.77643 1.78296 1.78995 Alpha virt. eigenvalues -- 1.79634 1.80537 1.80915 1.81621 1.82900 Alpha virt. eigenvalues -- 1.83352 1.84905 1.85275 1.86314 1.88567 Alpha virt. eigenvalues -- 1.88970 1.89124 1.89666 1.90196 1.90811 Alpha virt. eigenvalues -- 1.91710 1.92786 1.93730 1.95189 1.96444 Alpha virt. eigenvalues -- 1.96777 1.98163 1.99386 2.00093 2.00949 Alpha virt. eigenvalues -- 2.01178 2.02182 2.03270 2.03756 2.05096 Alpha virt. eigenvalues -- 2.05449 2.05587 2.06287 2.06906 2.08476 Alpha virt. eigenvalues -- 2.09202 2.09552 2.10444 2.11042 2.11598 Alpha virt. eigenvalues -- 2.12554 2.14338 2.15312 2.16180 2.16568 Alpha virt. eigenvalues -- 2.17464 2.18064 2.19546 2.20109 2.21032 Alpha virt. eigenvalues -- 2.22549 2.24308 2.25957 2.26558 2.28289 Alpha virt. eigenvalues -- 2.28716 2.29358 2.30635 2.31386 2.31863 Alpha virt. eigenvalues -- 2.32332 2.35415 2.35967 2.37126 2.37751 Alpha virt. eigenvalues -- 2.39734 2.40351 2.41176 2.42382 2.43510 Alpha virt. eigenvalues -- 2.44392 2.44643 2.46575 2.47029 2.47534 Alpha virt. eigenvalues -- 2.48704 2.50219 2.51829 2.52386 2.54214 Alpha virt. eigenvalues -- 2.54489 2.55603 2.55731 2.56765 2.57494 Alpha virt. eigenvalues -- 2.58443 2.58821 2.60950 2.61704 2.63136 Alpha virt. eigenvalues -- 2.64689 2.65164 2.66890 2.67484 2.69458 Alpha virt. eigenvalues -- 2.69641 2.71898 2.73050 2.75534 2.76617 Alpha virt. eigenvalues -- 2.77970 2.78328 2.80033 2.81956 2.83807 Alpha virt. eigenvalues -- 2.84708 2.86059 2.87707 2.88883 2.89534 Alpha virt. eigenvalues -- 2.89623 2.89858 2.90976 2.91270 2.91993 Alpha virt. eigenvalues -- 2.92896 2.93610 2.94148 2.94615 2.95999 Alpha virt. eigenvalues -- 2.96141 2.96964 2.97279 2.98192 2.99599 Alpha virt. eigenvalues -- 3.01088 3.02250 3.03880 3.04482 3.05747 Alpha virt. eigenvalues -- 3.06485 3.07761 3.08107 3.09305 3.10394 Alpha virt. eigenvalues -- 3.10945 3.11983 3.13395 3.13705 3.14765 Alpha virt. eigenvalues -- 3.15117 3.15526 3.16147 3.18348 3.18534 Alpha virt. eigenvalues -- 3.19306 3.19700 3.21679 3.22509 3.23017 Alpha virt. eigenvalues -- 3.23688 3.24930 3.25402 3.26331 3.26700 Alpha virt. eigenvalues -- 3.27614 3.28122 3.29135 3.30108 3.30555 Alpha virt. eigenvalues -- 3.31443 3.32295 3.33024 3.33755 3.34395 Alpha virt. eigenvalues -- 3.34704 3.35901 3.36348 3.37421 3.38128 Alpha virt. eigenvalues -- 3.38722 3.39361 3.40077 3.40379 3.40557 Alpha virt. eigenvalues -- 3.40874 3.41295 3.42420 3.42614 3.43483 Alpha virt. eigenvalues -- 3.44149 3.44517 3.45255 3.45796 3.46750 Alpha virt. eigenvalues -- 3.47054 3.47560 3.48076 3.48590 3.49182 Alpha virt. eigenvalues -- 3.50235 3.51023 3.51363 3.51809 3.52393 Alpha virt. eigenvalues -- 3.53325 3.54008 3.54599 3.56347 3.56479 Alpha virt. eigenvalues -- 3.57081 3.57267 3.57623 3.58031 3.58231 Alpha virt. eigenvalues -- 3.58577 3.59103 3.59814 3.60376 3.61268 Alpha virt. eigenvalues -- 3.61469 3.61814 3.62384 3.63031 3.63222 Alpha virt. eigenvalues -- 3.63699 3.64494 3.65337 3.65751 3.66541 Alpha virt. eigenvalues -- 3.67549 3.67995 3.68382 3.68937 3.69203 Alpha virt. eigenvalues -- 3.69873 3.70553 3.71693 3.72230 3.72348 Alpha virt. eigenvalues -- 3.73130 3.74595 3.75156 3.75320 3.75958 Alpha virt. eigenvalues -- 3.76530 3.77807 3.78086 3.79565 3.80433 Alpha virt. eigenvalues -- 3.80798 3.81678 3.82732 3.83694 3.84088 Alpha virt. eigenvalues -- 3.84414 3.85473 3.86383 3.87011 3.87888 Alpha virt. eigenvalues -- 3.89204 3.89983 3.91038 3.91251 3.92047 Alpha virt. eigenvalues -- 3.92876 3.94485 3.95262 3.96615 3.98608 Alpha virt. eigenvalues -- 3.99890 4.00311 4.01914 4.02376 4.03248 Alpha virt. eigenvalues -- 4.03905 4.05225 4.05581 4.06653 4.07480 Alpha virt. eigenvalues -- 4.07819 4.08461 4.08803 4.10759 4.11426 Alpha virt. eigenvalues -- 4.12848 4.12945 4.14502 4.15546 4.17011 Alpha virt. eigenvalues -- 4.17604 4.19174 4.19984 4.21618 4.22581 Alpha virt. eigenvalues -- 4.23367 4.25406 4.28077 4.31992 4.32306 Alpha virt. eigenvalues -- 4.35203 4.38864 4.39675 4.42878 4.50040 Alpha virt. eigenvalues -- 4.51467 4.51820 4.54606 4.56221 4.58521 Alpha virt. eigenvalues -- 4.65750 4.67258 4.68519 4.74828 4.78305 Alpha virt. eigenvalues -- 4.79979 4.81427 4.81685 4.85430 4.86967 Alpha virt. eigenvalues -- 4.88511 4.94424 4.97921 5.01527 5.03044 Alpha virt. eigenvalues -- 5.04126 5.06798 5.07866 5.09544 5.10209 Alpha virt. eigenvalues -- 5.10444 5.13510 5.14987 5.16177 5.17191 Alpha virt. eigenvalues -- 5.20267 5.21610 5.25621 5.27748 5.28887 Alpha virt. eigenvalues -- 5.32656 5.34709 5.37512 5.39912 5.45709 Alpha virt. eigenvalues -- 5.52466 5.53503 5.59784 5.63727 5.70933 Alpha virt. eigenvalues -- 5.73553 5.79180 5.94667 5.98387 6.40002 Alpha virt. eigenvalues -- 6.50412 6.55197 6.67726 6.81352 6.88481 Alpha virt. eigenvalues -- 6.99086 7.11642 7.16719 7.27924 7.49857 Alpha virt. eigenvalues -- 8.19640 8.22127 8.23459 8.23650 8.26326 Alpha virt. eigenvalues -- 8.26748 8.31454 8.31831 8.33237 8.34532 Alpha virt. eigenvalues -- 8.36373 8.37817 8.38710 8.40079 8.40902 Alpha virt. eigenvalues -- 8.43418 8.45562 8.46272 8.46933 8.47970 Alpha virt. eigenvalues -- 8.48489 8.49291 8.51523 8.51753 8.52677 Alpha virt. eigenvalues -- 8.53536 8.53750 8.54878 8.56912 8.58208 Alpha virt. eigenvalues -- 8.62263 8.62368 8.63381 8.66248 8.66515 Alpha virt. eigenvalues -- 8.66661 8.67225 8.70027 8.71639 8.72252 Alpha virt. eigenvalues -- 8.73215 8.74591 8.74823 8.77225 8.79119 Alpha virt. eigenvalues -- 8.81037 8.81359 8.83927 8.86642 8.87193 Alpha virt. eigenvalues -- 8.88955 8.94098 9.08953 9.16413 9.19945 Alpha virt. eigenvalues -- 9.23625 9.26178 9.29117 9.51409 9.59083 Alpha virt. eigenvalues -- 9.76661 9.81259 17.42164 17.82850 17.93819 Alpha virt. eigenvalues -- 23.76434 23.79435 23.93217 23.98045 24.04956 Alpha virt. eigenvalues -- 24.07041 24.08518 24.08906 24.10034 24.12425 Alpha virt. eigenvalues -- 24.13479 24.14248 24.15202 24.17019 24.20528 Alpha virt. eigenvalues -- 24.23026 24.23330 24.26077 24.26936 24.30929 Alpha virt. eigenvalues -- 24.31451 24.35343 35.67436 35.69393 35.81249 Alpha virt. eigenvalues -- 35.82847 35.94007 50.25861 66.95681 67.01493 Alpha virt. eigenvalues -- 189.57153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.734285 -0.003840 0.000018 -0.001049 -0.022442 -0.019599 2 F -0.003840 9.298328 0.000219 -0.001190 -0.037901 -0.006929 3 F 0.000018 0.000219 9.370727 0.002675 0.000844 0.000141 4 O -0.001049 -0.001190 0.002675 8.309671 0.027314 0.000012 5 N -0.022442 -0.037901 0.000844 0.027314 6.841000 -0.216161 6 N -0.019599 -0.006929 0.000141 0.000012 -0.216161 7.683302 7 N 0.000529 0.002191 0.000390 -0.001511 -0.005493 -0.006816 8 N -0.264862 0.000606 -0.000023 0.011675 0.008611 0.002735 9 N 0.000042 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001440 0.000899 -0.000795 0.005102 -0.036595 0.327633 11 C -0.000384 -0.035910 -0.004563 -0.008625 0.302770 -0.151441 12 C 0.515865 0.115154 0.001577 -0.157358 -0.611404 -0.736700 13 C -0.284769 -0.123081 -0.026230 0.257233 -0.246115 0.089840 14 C 0.367421 -0.047466 0.007838 -0.105985 -0.030503 -0.171606 15 C -0.218814 -0.002390 -0.005261 0.084153 0.007086 -0.000211 16 C -1.244112 0.025257 0.000452 0.026021 -0.036091 -0.075781 17 C -2.770629 -0.003191 -0.000005 -0.019064 0.020076 0.016510 18 C 2.379478 0.007817 0.000030 -0.037546 -0.008196 -0.044738 19 C -0.013501 -0.000000 -0.000000 0.000123 -0.000016 0.000190 20 C 0.311418 0.000009 -0.000001 0.003332 0.001778 -0.001530 21 C -0.262649 -0.000017 0.000000 0.000548 0.000409 0.001457 22 C -0.010268 -0.000002 -0.000000 0.001599 -0.000483 0.000100 23 C -0.040448 -0.000002 -0.000000 0.000140 0.000058 0.000854 24 C -0.053809 -0.000006 0.000001 -0.006609 -0.000952 0.005678 25 C 0.302049 0.000038 -0.000002 0.014662 -0.002354 -0.002230 26 C -0.184508 -0.031070 -0.061595 -0.096439 -0.083320 0.493958 27 C 0.007945 0.000295 -0.117521 -0.044071 0.171138 0.148249 28 C 0.030268 -0.010324 0.301567 0.042606 0.003825 -0.095590 29 C -0.013788 0.074820 -0.156635 0.039863 0.027425 0.070664 30 C -0.020063 -0.015185 0.034078 0.010569 0.143655 -0.019918 31 C -0.152482 0.114565 0.015434 -0.006263 0.217178 0.087455 32 H -0.000081 0.000017 -0.000194 -0.000792 0.026802 -0.049873 33 H 0.001143 0.019137 -0.000281 -0.001395 -0.074559 -0.003227 34 H 0.011849 -0.000584 0.000954 0.098754 -0.042474 0.069371 35 H -0.120504 0.026030 0.000467 -0.010967 -0.024969 -0.014817 36 H -0.198396 -0.000065 -0.000000 -0.000549 -0.000564 0.000102 37 H 0.014557 0.000004 0.000000 0.000131 0.000125 -0.000021 38 H 0.000382 -0.000000 0.000000 0.000008 -0.000004 0.000004 39 H 0.000633 0.000000 0.000000 -0.000035 0.000023 0.000015 40 H 0.000791 0.000060 -0.000025 0.003233 0.001602 -0.004055 41 H -0.003598 -0.001793 -0.023013 -0.019870 -0.007848 -0.001712 42 H -0.000084 -0.001300 -0.017660 -0.000362 -0.001105 0.000556 43 H 0.001086 -0.024570 -0.001610 -0.000220 0.000194 -0.001820 44 H -0.055423 -0.039510 -0.000082 0.015571 0.106856 0.043628 45 H -0.047744 0.001295 0.000077 0.000940 -0.064407 0.039449 46 H 0.005890 -0.001526 0.001091 -0.010395 -0.000144 0.001047 47 H -0.002485 -0.000855 -0.000292 0.001531 -0.001269 -0.000580 48 H -0.001120 0.001105 -0.003162 0.009459 0.003572 0.000479 7 8 9 10 11 12 1 S 0.000529 -0.264862 0.000042 -0.001440 -0.000384 0.515865 2 F 0.002191 0.000606 0.000000 0.000899 -0.035910 0.115154 3 F 0.000390 -0.000023 0.000000 -0.000795 -0.004563 0.001577 4 O -0.001511 0.011675 -0.000000 0.005102 -0.008625 -0.157358 5 N -0.005493 0.008611 0.000000 -0.036595 0.302770 -0.611404 6 N -0.006816 0.002735 -0.000000 0.327633 -0.151441 -0.736700 7 N 6.921408 -0.000210 0.000000 0.268400 0.206388 0.069007 8 N -0.000210 7.029033 0.000013 0.000823 0.008857 0.063397 9 N 0.000000 0.000013 6.991717 -0.000000 -0.000000 -0.000002 10 C 0.268400 0.000823 -0.000000 5.030067 -0.187922 -0.109461 11 C 0.206388 0.008857 -0.000000 -0.187922 6.024318 -0.952285 12 C 0.069007 0.063397 -0.000002 -0.109461 -0.952285 14.786999 13 C 0.023355 0.070570 -0.000007 -0.029325 0.080759 -2.003344 14 C 0.002604 -0.361358 0.000019 -0.007040 -0.069303 1.186744 15 C -0.000347 0.143247 -0.000001 0.001650 0.001988 -0.220979 16 C 0.003478 0.418610 -0.000101 -0.007058 -0.035994 0.490952 17 C -0.000521 0.061594 0.000083 0.003760 -0.001484 -0.338386 18 C 0.000431 -0.137291 -0.002760 -0.004793 0.011793 0.240504 19 C -0.000001 -0.000922 -0.129073 0.000033 -0.000013 -0.000502 20 C -0.000049 -0.222684 0.025905 -0.001205 0.001357 -0.013954 21 C -0.000013 -0.105865 0.001121 0.000145 0.000219 -0.044277 22 C 0.000001 -0.037445 -0.047806 -0.000055 -0.000102 0.000650 23 C -0.000001 0.016323 0.515910 0.000086 -0.000069 -0.002255 24 C 0.000014 0.069643 -0.025748 0.000954 -0.000445 -0.023079 25 C 0.000065 0.130027 -0.000193 0.000329 -0.000712 0.082026 26 C 0.011795 0.065372 -0.000002 0.035364 0.111163 -2.184576 27 C -0.018167 0.011352 0.000000 0.026127 0.084901 -1.682446 28 C 0.011320 -0.000860 0.000000 -0.024384 -0.090070 0.801821 29 C -0.001687 0.002790 -0.000000 0.017859 0.081773 -0.562969 30 C -0.028208 -0.009458 0.000000 0.003901 0.094932 -0.785827 31 C -0.003339 -0.000735 -0.000000 0.008396 -0.020161 -1.555459 32 H -0.023949 -0.000230 0.000000 0.406162 -0.030585 0.021648 33 H 0.002564 -0.000324 -0.000000 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0.005890 -0.002485 -0.001120 2 F -0.024570 -0.039510 0.001295 -0.001526 -0.000855 0.001105 3 F -0.001610 -0.000082 0.000077 0.001091 -0.000292 -0.003162 4 O -0.000220 0.015571 0.000940 -0.010395 0.001531 0.009459 5 N 0.000194 0.106856 -0.064407 -0.000144 -0.001269 0.003572 6 N -0.001820 0.043628 0.039449 0.001047 -0.000580 0.000479 7 N -0.000264 -0.011908 0.006162 -0.000066 0.000028 -0.000011 8 N -0.000129 0.022123 -0.019702 -0.017585 0.009215 0.004689 9 N 0.000000 -0.000000 -0.000003 0.000000 0.000000 -0.000000 10 C 0.000218 0.000410 -0.009966 -0.000493 0.000064 -0.000099 11 C -0.000143 0.035618 0.013569 0.002475 -0.000801 -0.001550 12 C 0.008637 -0.183629 0.171802 -0.021469 -0.001999 -0.015047 13 C 0.010360 -0.079854 0.198011 -0.009267 -0.015922 -0.002230 14 C -0.002344 -0.009156 -0.048809 0.037986 -0.103567 -0.138054 15 C 0.002007 0.063627 -0.067436 0.312852 0.569043 0.509630 16 C -0.003080 0.007683 0.010976 0.001241 -0.010111 -0.054827 17 C -0.000166 0.051896 0.015053 -0.019128 0.011713 -0.005382 18 C -0.000387 -0.055268 -0.032507 0.013252 -0.046391 -0.011140 19 C -0.000000 0.000171 0.000284 0.000037 -0.000009 0.000010 20 C -0.000021 -0.004603 0.007508 -0.002120 -0.002428 0.001825 21 C -0.000014 -0.000371 -0.002531 0.002384 -0.001883 -0.000223 22 C -0.000000 -0.000827 -0.001346 0.000632 -0.000044 0.000070 23 C 0.000000 0.000311 0.004728 0.000706 -0.000266 0.000025 24 C 0.000002 0.003188 0.002980 -0.001122 0.001193 -0.000584 25 C 0.000009 -0.000318 -0.007864 0.007198 0.000569 -0.000497 26 C 0.008848 0.036362 0.074349 0.006222 0.021027 0.024729 27 C -0.000405 0.040389 0.018630 0.029689 -0.015943 0.032929 28 C 0.006254 -0.027526 -0.011505 0.017031 -0.011647 -0.038062 29 C -0.101533 0.016501 0.005656 -0.000755 0.000905 0.013207 30 C 0.337691 0.076544 -0.030128 -0.006337 0.003238 0.023214 31 C 0.038403 0.172060 -0.023135 -0.017768 0.016017 0.054947 32 H -0.000001 0.002011 -0.003588 0.000005 0.000003 -0.000060 33 H -0.003364 -0.045235 0.018298 0.000049 -0.000121 -0.000900 34 H -0.000130 -0.003668 0.019278 0.016047 -0.002084 0.000024 35 H -0.006407 -0.048543 0.011185 0.005254 -0.029100 -0.032531 36 H -0.000005 0.000953 -0.001298 -0.000936 0.000826 -0.000270 37 H 0.000000 0.000385 -0.001137 0.000393 -0.000249 0.000011 38 H -0.000000 -0.000021 -0.000063 -0.000036 0.000028 -0.000001 39 H 0.000000 0.000028 -0.000485 0.000194 -0.000030 -0.000015 40 H 0.000001 0.000301 -0.001841 -0.006488 0.001621 0.000518 41 H 0.001425 0.001817 -0.002538 -0.004415 0.001292 0.000991 42 H 0.003700 0.000254 -0.000024 -0.000079 0.000082 -0.000180 43 H 0.636899 -0.000136 0.000058 0.000234 0.000135 -0.000434 44 H -0.000136 0.789649 -0.118530 -0.000742 0.000847 0.003854 45 H 0.000058 -0.118530 0.709726 0.001435 -0.002154 -0.000753 46 H 0.000234 -0.000742 0.001435 0.606739 -0.021206 -0.042579 47 H 0.000135 0.000847 -0.002154 -0.021206 0.545996 0.002330 48 H -0.000434 0.003854 -0.000753 -0.042579 0.002330 0.584254 Mulliken charges: 1 1 S -0.672759 2 F -0.299136 3 F -0.319632 4 O -0.436626 5 N 0.643026 6 N -0.458074 7 N -0.430376 8 N 0.012052 9 N -0.321200 10 C 0.286722 11 C 0.215785 12 C -0.617344 13 C -0.341007 14 C -0.188559 15 C -0.518582 16 C 1.114534 17 C 0.584167 18 C -0.323923 19 C -0.682811 20 C 0.727397 21 C -0.180747 22 C -0.357515 23 C 0.970085 24 C -0.461139 25 C -0.012475 26 C 0.357164 27 C -0.134605 28 C -0.115583 29 C 0.083906 30 C -0.217986 31 C 0.285652 32 H 0.024338 33 H 0.019721 34 H 0.420223 35 H 0.147281 36 H 0.049152 37 H 0.046734 38 H 0.089384 39 H 0.099232 40 H 0.004106 41 H 0.081333 42 H 0.100552 43 H 0.091026 44 H 0.192315 45 H 0.168047 46 H 0.114572 47 H 0.083733 48 H 0.077839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.672759 2 F -0.299136 3 F -0.319632 4 O -0.016402 5 N 0.643026 6 N -0.458074 7 N -0.430376 8 N 0.012052 9 N -0.321200 10 C 0.311061 11 C 0.235506 12 C -0.256982 13 C -0.341007 14 C -0.041278 15 C -0.242438 16 C 1.114534 17 C 0.633320 18 C -0.323923 19 C -0.682811 20 C 0.727397 21 C -0.134013 22 C -0.268131 23 C 0.970085 24 C -0.361907 25 C -0.008369 26 C 0.357164 27 C -0.053272 28 C -0.115583 29 C 0.184457 30 C -0.126960 31 C 0.285652 Electronic spatial extent (au): = 100076.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9680 Y= 0.8538 Z= -2.1438 Tot= 12.1884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4577 YY= -201.7851 ZZ= -229.3134 XY= -95.9793 XZ= -90.2031 YZ= 8.8259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7277 YY= 8.4003 ZZ= -19.1280 XY= -95.9793 XZ= -90.2031 YZ= 8.8259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.6706 YYY= -5309.3025 ZZZ= -3930.0166 XYY= -984.7056 XXY= -1644.0859 XXZ= -1202.2052 XZZ= -1009.1870 YZZ= -1436.1926 YYZ= -1066.7811 XYZ= -554.4981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3708.0513 YYYY= -98664.0180 ZZZZ= -59873.1562 XXXY= -1992.4675 XXXZ= -2569.0987 YYYX= -11461.6028 YYYZ= -26099.4197 ZZZX= -12369.4492 ZZZY= -22866.6491 XXYY= -15668.7392 XXZZ= -10785.8734 YYZZ= -20545.7139 XXYZ= -8223.7663 YYXZ= -4843.0062 ZZXY= -5378.0288 N-N= 3.134623420205D+03 E-N=-1.048126072393D+04 KE= 1.792862994608D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\06-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.9 02626,8.103296,6.707136\F,0,-1.697547,11.031065,3.033318\F,0,2.321382, 9.169082,-0.073993\O,0,1.177222,8.315207,4.492729\N,0,1.07958,11.28679 1,4.980642\N,0,2.36559,11.070334,5.324565\N,0,2.15811,13.02541,4.21169 4\N,0,-0.480596,7.32632,6.511783\N,0,3.577256,4.015137,12.028407\C,0,2 .968202,12.140251,4.843179\C,0,0.976807,12.448671,4.315888\C,0,0.04692 4,10.31385,5.240962\C,0,0.063463,9.133608,4.239663\C,0,-1.258225,8.319 399,4.395988\C,0,-1.262751,7.089747,3.487168\C,0,-1.428023,7.895493,5. 824426\C,0,-2.170547,7.374877,8.072379\C,0,-0.877247,7.027816,7.79549\ C,0,2.820834,4.525215,11.31293\C,0,0.069065,6.385242,8.712451\C,0,-0.2 09541,6.270315,10.078509\C,0,0.686234,5.65944,10.933965\C,0,1.889846,5 .15319,10.432461\C,0,2.181539,5.265131,9.070329\C,0,1.275829,5.875749, 8.223199\C,0,0.192925,9.629566,2.812042\C,0,1.22144,9.171286,1.9952\C, 0,1.317945,9.627577,0.693817\C,0,0.424521,10.533186,0.15349\C,0,-0.603 795,11.000362,0.960239\C,0,-0.697583,10.542471,2.259114\H,0,4.028969,1 2.289557,4.9588\H,0,0.036834,12.824723,3.947804\H,0,0.991242,7.853614, 5.328405\H,0,-2.085155,8.975304,4.125424\H,0,-2.72736,7.232291,8.98212 5\H,0,-1.127889,6.671767,10.482418\H,0,0.464226,5.577284,11.987854\H,0 ,3.110955,4.872863,8.683922\H,0,1.495128,5.957176,7.169198\H,0,1.93758 5,8.464203,2.381888\H,0,0.535077,10.864577,-0.868052\H,0,-1.328201,11. 713681,0.596319\H,0,-0.907545,10.831558,5.209662\H,0,0.199262,9.921147 ,6.24341\H,0,-0.412453,6.452165,3.721739\H,0,-2.178379,6.518445,3.6276 73\H,0,-1.197886,7.387577,2.442198\\Version=ES64L-G16RevA.03\HF=-1797. 9751759\RMSD=3.564e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 1 days 18 hours 12 minutes 47.2 seconds. Elapsed time: 0 days 10 hours 34 minutes 12.7 seconds. File lengths (MBytes): RWF= 5033 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 6 09:01:44 2024.