Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-14272.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 14274. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_methanol_UV.chk ---------------------------------------------------------------------- #n B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=me thanol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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; ------------------------------------------------------------------ Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_methanol_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76413 -1.77995 2.57199 F -3.57765 -1.13882 1.74328 F -7.04957 -1.1278 -1.4202 O -0.88245 0.27392 -1.28006 N -2.12194 2.06459 0.71195 N 1.55145 -1.02081 0.24045 N -1.7991 2.77081 -0.40802 N -3.44731 3.81849 0.7341 N 8.66767 0.99818 -1.6565 C -1.5736 -0.21764 -0.14627 C -0.89323 -1.57571 0.25952 C -1.44288 0.80969 1.01433 C -3.05848 -0.46694 -0.48146 C -0.81769 -2.5468 -0.93319 C 0.47978 -1.40176 0.87006 C -3.98751 -0.91066 0.46509 C -3.54771 -0.25965 -1.77733 C 2.66592 -0.99245 1.06247 C -5.32704 -1.14032 0.18443 C -4.88469 -0.47602 -2.11136 C -3.10484 2.70582 1.37318 C 2.42616 -1.37342 2.36161 C -5.75207 -0.91295 -1.11886 C 3.96096 -0.57167 0.49735 C -2.62516 3.80758 -0.34803 C 5.14072 -0.57817 1.2646 C 4.0324 -0.14978 -0.84271 C 6.35064 -0.17607 0.71714 C 5.2376 0.25429 -1.40164 C 6.40826 0.24451 -0.62401 C 7.65413 0.65997 -1.19347 H -1.53285 -2.01739 1.02797 H -0.38438 1.02391 1.1747 H -1.87393 0.4217 1.93611 H -0.16862 -2.14519 -1.71231 H -1.8107 -2.71806 -1.35559 H -0.41463 -3.5085 -0.60478 H -1.07246 1.23132 -1.34753 H -2.85094 0.07345 -2.53665 H -6.00728 -1.48247 0.95455 H -5.25066 -0.31205 -3.11826 H -3.52663 2.33685 2.29725 H 3.11565 -1.43595 3.19031 H -2.62669 4.57644 -1.10818 H 5.12031 -0.90268 2.29906 H 3.12761 -0.14248 -1.43806 H 7.25217 -0.18667 1.3196 H 5.27872 0.5781 -2.43586 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764130 -1.779950 2.571990 2 9 0 -3.577650 -1.138820 1.743280 3 9 0 -7.049570 -1.127800 -1.420200 4 8 0 -0.882450 0.273920 -1.280060 5 7 0 -2.121940 2.064590 0.711950 6 7 0 1.551450 -1.020810 0.240450 7 7 0 -1.799100 2.770810 -0.408020 8 7 0 -3.447310 3.818490 0.734100 9 7 0 8.667670 0.998180 -1.656500 10 6 0 -1.573600 -0.217640 -0.146270 11 6 0 -0.893230 -1.575710 0.259520 12 6 0 -1.442880 0.809690 1.014330 13 6 0 -3.058480 -0.466940 -0.481460 14 6 0 -0.817690 -2.546800 -0.933190 15 6 0 0.479780 -1.401760 0.870060 16 6 0 -3.987510 -0.910660 0.465090 17 6 0 -3.547710 -0.259650 -1.777330 18 6 0 2.665920 -0.992450 1.062470 19 6 0 -5.327040 -1.140320 0.184430 20 6 0 -4.884690 -0.476020 -2.111360 21 6 0 -3.104840 2.705820 1.373180 22 6 0 2.426160 -1.373420 2.361610 23 6 0 -5.752070 -0.912950 -1.118860 24 6 0 3.960960 -0.571670 0.497350 25 6 0 -2.625160 3.807580 -0.348030 26 6 0 5.140720 -0.578170 1.264600 27 6 0 4.032400 -0.149780 -0.842710 28 6 0 6.350640 -0.176070 0.717140 29 6 0 5.237600 0.254290 -1.401640 30 6 0 6.408260 0.244510 -0.624010 31 6 0 7.654130 0.659970 -1.193470 32 1 0 -1.532850 -2.017390 1.027970 33 1 0 -0.384380 1.023910 1.174700 34 1 0 -1.873930 0.421700 1.936110 35 1 0 -0.168620 -2.145190 -1.712310 36 1 0 -1.810700 -2.718060 -1.355590 37 1 0 -0.414630 -3.508500 -0.604780 38 1 0 -1.072460 1.231320 -1.347530 39 1 0 -2.850940 0.073450 -2.536650 40 1 0 -6.007280 -1.482470 0.954550 41 1 0 -5.250660 -0.312050 -3.118260 42 1 0 -3.526630 2.336850 2.297250 43 1 0 3.115650 -1.435950 3.190310 44 1 0 -2.626690 4.576440 -1.108180 45 1 0 5.120310 -0.902680 2.299060 46 1 0 3.127610 -0.142480 -1.438060 47 1 0 7.252170 -0.186670 1.319600 48 1 0 5.278720 0.578100 -2.435860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466415 0.000000 3 F 8.798681 4.697016 0.000000 4 O 4.665608 4.289583 6.325965 0.000000 5 N 5.154574 3.666684 6.246515 2.951430 0.000000 6 N 2.575315 5.346035 8.760522 3.148356 4.820353 7 N 6.013321 4.803805 6.617485 2.799136 1.362830 8 N 7.242693 5.060667 6.487147 4.816568 2.198468 9 N 9.384246 12.886937 15.862133 9.584939 11.097859 10 C 3.910848 2.904340 5.695396 1.415909 2.499158 11 C 2.852380 3.098149 6.397078 2.406565 3.868618 12 C 3.742116 2.980822 6.412158 2.421850 1.458537 13 C 5.065560 2.381266 4.152923 2.433463 2.951267 14 C 3.921288 4.094298 6.409920 2.842705 5.066801 15 C 1.766479 4.158652 7.874735 3.047391 4.336995 16 C 5.269988 1.361548 3.602455 3.753688 3.520427 17 C 6.310298 3.628847 3.625500 2.763256 3.692076 18 C 2.552570 6.282284 10.028595 4.436448 5.691394 19 C 6.573578 2.343156 2.354167 4.888679 4.563156 20 C 7.452729 4.123822 2.364154 4.155887 4.696655 21 C 6.043857 3.891244 6.169320 4.229993 1.347031 22 C 1.723911 6.040124 10.205483 5.188679 5.935192 23 C 7.538894 3.601523 1.349249 5.014763 5.039390 24 C 3.997974 7.661895 11.190087 5.228081 6.633068 25 C 7.157814 5.454144 6.714382 4.048762 2.101143 26 C 4.723143 8.749482 12.494535 6.593931 7.748279 27 C 4.999922 8.098049 11.140021 4.952428 6.722820 28 C 6.100983 10.027502 13.602928 7.517240 8.763857 29 C 6.319794 9.462553 12.364670 6.121289 7.868118 30 C 6.794782 10.355485 13.551027 7.320227 8.823933 31 C 8.222165 11.747895 14.813721 8.545743 10.058585 32 H 2.777858 2.337683 6.100746 3.316644 4.136358 33 H 3.336634 3.898417 7.469145 2.614652 2.077563 34 H 3.494419 2.318419 6.360269 3.368771 2.063774 35 H 4.399847 4.957355 6.961888 2.559001 5.235909 36 H 4.789121 3.901167 5.475295 3.133576 5.219706 37 H 3.803844 4.597115 7.096131 3.870602 5.975619 38 H 5.272897 4.631052 6.426241 0.978402 2.457072 39 H 6.527023 4.507273 4.507544 2.343962 3.879366 40 H 6.968257 2.577458 2.617556 5.860228 5.266532 41 H 8.409006 5.207406 2.604790 4.775311 5.487059 42 H 5.952659 3.519910 6.183392 4.903521 2.135522 43 H 2.455667 6.854374 11.166175 6.236399 6.769667 44 H 8.089809 6.457503 7.224789 4.645815 3.142775 45 H 4.452011 8.718897 12.727512 7.087144 7.985850 46 H 4.934354 7.488266 10.224782 4.034716 6.086992 47 H 6.797182 10.879848 14.592190 8.552334 9.659780 48 H 7.142862 9.942249 12.487129 6.276019 8.178516 6 7 8 9 10 6 N 0.000000 7 N 5.101282 0.000000 8 N 6.974964 2.262447 0.000000 9 N 7.636447 10.688975 12.666565 0.000000 10 C 3.249703 3.008354 4.536098 10.423177 0.000000 11 C 2.506938 4.489816 5.987148 10.084981 1.572235 12 C 3.593833 2.448666 3.626175 10.459067 1.555470 13 C 4.698870 3.474832 4.471430 11.875601 1.542521 14 C 3.052687 5.432858 7.086020 10.151951 2.572087 15 C 1.300003 4.923121 6.533876 8.898582 2.579038 16 C 5.544608 4.370890 4.767499 12.972987 2.584763 17 C 5.536446 3.757171 4.790468 12.280564 2.561100 18 C 1.385123 6.021700 7.786177 6.883052 4.476038 19 C 6.879756 5.300405 5.331540 14.276348 3.879306 20 C 6.873988 4.792091 5.348413 13.639891 3.858971 21 C 6.070575 2.209492 1.328060 12.275463 3.633186 22 C 2.321373 6.534395 8.006395 7.792698 4.860388 23 C 7.429722 5.449895 5.579597 14.555768 4.346148 24 C 2.464440 6.720875 8.614640 5.408939 5.583094 25 C 6.411219 1.326976 1.359064 11.710373 4.165199 26 C 3.758680 7.885076 9.662624 4.843251 6.870417 27 C 2.843772 6.536451 8.612756 4.844151 5.649502 28 C 4.896227 8.738899 10.580956 3.518758 7.971247 29 C 4.232026 7.538919 9.627698 3.519049 6.941982 30 C 5.092831 8.590087 10.571190 2.595956 8.009489 31 C 6.490289 9.717826 11.701869 1.164494 9.328335 32 H 3.335606 5.005978 6.148903 10.970444 2.149326 33 H 2.966672 2.749199 4.169574 9.484512 2.168099 34 H 4.085257 3.319467 3.931734 11.151884 2.198923 35 H 2.834809 5.341039 7.231888 9.378908 2.853401 36 H 4.090483 5.570073 7.054912 11.121925 2.787610 37 H 3.281537 6.433133 8.042048 10.193353 3.518977 38 H 3.805085 1.944406 4.082468 9.747818 1.947730 39 H 5.318903 3.593492 5.007873 11.589140 2.725848 40 H 7.606410 6.136429 5.890859 15.110439 4.740160 41 H 7.619185 5.363086 5.929090 14.056079 4.728891 42 H 6.425823 3.239007 2.155223 12.888954 4.038630 43 H 3.364630 7.402674 8.758684 7.761539 5.882696 44 H 7.113710 2.106046 2.154507 11.860319 5.001747 45 H 4.121722 8.288609 9.906698 5.643003 7.159424 46 H 2.464374 5.815558 7.977289 5.660485 4.876038 47 H 5.861618 9.677647 11.439536 3.502097 8.946728 48 H 4.859186 7.682164 9.833228 3.502692 7.268405 11 12 13 14 15 11 C 0.000000 12 C 2.561637 0.000000 13 C 2.542977 2.545061 0.000000 14 C 1.539896 3.930613 3.090472 0.000000 15 C 1.512671 2.933930 3.901253 2.499251 0.000000 16 C 3.171611 3.120322 1.398550 3.831436 4.512412 17 C 3.595419 3.656113 1.400569 3.660142 4.953157 18 C 3.694925 4.486899 5.952196 4.305137 2.232435 19 C 4.455769 4.424700 2.458295 4.854019 5.852999 20 C 4.770969 4.823800 2.447795 4.713460 6.206722 21 C 4.946004 2.546801 3.675356 6.175793 5.474929 22 C 3.934216 4.642263 6.243879 4.770230 2.452329 23 C 5.093870 5.107554 2.803682 5.201158 6.559778 24 C 4.962642 5.601510 7.088129 5.364986 3.598135 25 C 5.687575 3.498736 4.298499 6.632308 6.185598 26 C 6.197889 6.732947 8.383793 6.648942 4.749560 27 C 5.244999 5.860706 7.107156 5.410847 4.137891 28 C 7.392027 7.861234 9.489615 7.728448 5.999391 29 C 6.610252 7.125601 8.378057 6.688205 5.526298 30 C 7.576647 8.040148 9.494506 7.752507 6.331613 31 C 8.953592 9.362285 10.795226 9.062166 7.744688 32 H 1.093028 2.828544 2.647607 2.153573 2.110596 33 H 2.802589 1.091802 3.480849 4.169044 2.592962 34 H 2.786104 1.089045 2.835046 4.261516 3.162502 35 H 2.176575 4.217774 3.561293 1.090693 2.764371 36 H 2.180664 4.265775 2.718198 1.092621 3.454340 37 H 2.170656 4.724995 4.031903 1.093242 2.722770 38 H 3.239468 2.427625 2.752897 3.809301 3.776277 39 H 3.790900 3.890262 2.135158 3.683870 4.987546 40 H 5.161905 5.107966 3.433489 5.623896 6.488112 41 H 5.656274 5.730252 3.432544 5.424008 7.066265 42 H 5.137632 2.884461 3.975127 6.451677 5.662632 43 H 4.967915 5.527928 7.248500 5.805894 3.511772 44 H 6.536393 4.482729 5.100481 7.351439 7.021571 45 H 6.385558 6.903492 8.649495 6.957759 4.881152 46 H 4.593809 5.273540 6.268019 4.647692 3.731515 47 H 8.330711 8.757272 10.470524 8.704477 6.895201 48 H 7.070851 7.558925 8.626743 7.013504 6.154574 16 17 18 19 20 16 C 0.000000 17 C 2.376065 0.000000 18 C 6.680695 6.871001 0.000000 19 C 1.387752 2.791075 8.042402 0.000000 20 C 2.762596 1.394958 8.206803 2.430560 0.000000 21 C 3.831796 4.349237 6.861152 4.598271 5.043212 22 C 6.704185 7.352444 1.374914 8.056461 8.617501 23 C 2.371197 2.391566 8.696383 1.389573 1.388637 24 C 7.955761 7.851857 1.474295 9.310651 9.222800 25 C 4.977846 4.408668 7.281849 5.662630 5.154031 26 C 9.169207 9.211059 2.517364 10.538348 10.579054 27 C 8.161387 7.638302 2.491399 9.467592 9.012791 28 C 10.367280 10.208168 3.789840 11.729525 11.589781 29 C 9.483904 8.808345 3.773558 10.773680 10.173387 30 C 10.516301 10.035221 4.287119 11.844349 11.413242 31 C 11.863620 11.254680 5.718566 13.177649 12.623589 32 H 2.750825 3.875438 4.322194 3.984556 4.844176 33 H 4.150741 4.513166 3.658228 5.485838 5.770682 34 H 2.899363 4.129820 4.834595 4.175196 5.123728 35 H 4.566077 3.870108 4.130718 5.587189 5.018634 36 H 3.364531 3.039547 5.372604 4.150370 3.879091 37 H 4.545203 4.663270 4.312774 5.510254 5.607776 38 H 4.046132 2.921401 4.972800 5.106176 4.246357 39 H 3.357187 1.083056 6.672747 3.874092 2.149169 40 H 2.155460 3.874008 8.687702 1.082995 3.416571 41 H 3.846333 2.168151 8.978512 3.405822 1.083821 42 H 3.757066 4.831610 7.138389 4.449292 5.403000 43 H 7.626115 8.394135 2.219606 8.966701 9.645445 44 H 5.868158 4.968280 7.983482 6.453222 5.624259 45 H 9.290635 9.600261 2.749772 10.661860 10.942297 46 H 7.405202 6.684963 2.681092 8.666560 8.047455 47 H 11.295342 11.235378 4.663592 12.666277 12.615807 48 H 9.823184 8.890520 4.640222 11.058980 10.223080 21 22 23 24 25 21 C 0.000000 22 C 6.943281 0.000000 23 C 5.129677 8.899952 0.000000 24 C 7.838019 2.544382 9.852490 0.000000 25 C 2.099174 7.726626 5.714468 7.954211 0.000000 26 C 8.876128 3.033923 11.155529 1.407320 9.063348 27 C 8.000301 3.787475 9.818072 1.406718 7.760703 28 C 9.906653 4.420347 12.263339 2.432155 9.877704 29 C 9.127208 4.971487 11.055101 2.432732 8.692466 30 C 10.027257 5.233426 12.225310 2.812983 9.714644 31 C 11.248495 6.641155 13.498364 4.244445 10.783600 32 H 4.989893 4.226944 4.861120 5.705577 6.084143 33 H 3.204546 3.880088 6.150117 4.678318 3.884407 34 H 2.655039 4.679132 5.114108 6.091203 4.152809 35 H 6.455535 4.891353 5.748523 4.940849 6.582653 36 H 6.208016 5.794533 4.341527 6.430586 6.653007 37 H 7.054596 4.629052 5.957300 5.383814 7.647051 38 H 3.702294 5.725621 5.152566 5.655941 3.169699 39 H 4.720234 7.343989 3.376340 7.484873 4.334139 40 H 5.112845 8.550709 2.165298 10.020199 6.412494 41 H 5.821092 9.491525 2.147113 9.899191 5.615939 42 H 1.080718 7.014696 5.213789 8.231837 3.158038 43 H 7.690950 1.079838 9.873142 2.951874 8.542327 44 H 3.144041 8.542340 6.316765 8.513395 1.081192 45 H 9.029486 2.735681 11.396970 2.167907 9.443831 46 H 7.406708 4.055211 8.918757 2.150462 7.062967 47 H 10.753466 5.077847 13.250805 3.414145 10.784093 48 H 9.450929 5.912804 11.208749 3.414994 8.789761 26 27 28 29 30 26 C 0.000000 27 C 2.419224 0.000000 28 C 1.387553 2.794291 0.000000 29 C 2.794854 1.388590 2.431727 0.000000 30 C 2.418741 2.418265 1.406731 1.405435 0.000000 31 C 3.727241 3.727688 2.459366 2.459172 1.431462 32 H 6.831097 6.161122 8.101635 7.543376 8.420597 33 H 5.753388 4.995542 6.856370 6.231894 7.069850 34 H 7.117301 6.552340 8.335872 7.857637 8.670656 35 H 6.285430 4.731430 7.230519 5.922941 7.081696 36 H 7.730897 6.403197 8.795760 7.649544 8.767174 37 H 6.553116 5.577964 7.656464 6.836759 7.786994 38 H 6.978616 5.312427 7.832370 6.385481 7.580135 39 H 8.873598 7.092223 9.763119 8.169788 9.456227 40 H 11.188914 10.285980 12.429048 11.619608 12.634079 41 H 11.281004 9.559271 12.219613 10.642891 11.935722 42 H 9.202536 8.554625 10.313679 9.738099 10.564738 43 H 2.923192 4.331272 4.262514 5.333441 5.311710 44 H 9.619394 8.170135 10.320397 8.978539 10.031468 45 H 1.084357 3.408977 2.131700 3.879113 3.393994 46 H 3.398060 1.083116 3.877362 2.147280 3.402220 47 H 2.148143 3.878642 1.084355 3.414394 2.162341 48 H 3.879357 2.149709 3.414556 1.084507 2.161005 31 32 33 34 35 31 C 0.000000 32 H 9.823627 0.000000 33 H 8.387987 3.254231 0.000000 34 H 10.031698 2.624922 1.777965 0.000000 35 H 8.326676 3.063754 4.292386 4.775770 0.000000 36 H 10.050889 2.499899 4.736992 4.549437 1.775347 37 H 9.100966 2.477841 4.869313 4.902260 1.773628 38 H 8.746631 4.050812 2.622616 3.475648 3.514372 39 H 10.606820 4.337682 4.556469 4.591450 3.577253 40 H 13.994219 4.506890 6.160147 4.655524 6.453006 41 H 13.083701 5.824218 6.625328 6.122691 5.582493 42 H 11.832432 4.954355 3.585759 2.555316 6.887778 43 H 6.648925 5.159684 4.729038 5.469899 5.943495 44 H 11.001876 7.016995 4.781210 5.205402 7.182436 45 H 4.589105 6.864604 5.939490 7.127770 6.753347 46 H 4.603600 5.596113 4.530017 6.059598 3.866677 47 H 2.682143 8.978483 7.733266 9.167110 8.252054 48 H 2.681941 8.070451 6.730943 8.384449 6.132972 36 37 38 39 40 36 H 0.000000 37 H 1.771305 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204611 4.743216 2.432624 0.000000 40 H 4.947192 6.149312 6.084133 4.957000 0.000000 41 H 4.552935 6.318391 4.793207 2.499107 4.304665 42 H 6.468367 7.230106 4.530957 5.380160 4.748018 43 H 6.824803 5.582208 6.726558 8.406935 9.393010 44 H 7.344167 8.397195 3.696315 4.729454 7.238345 45 H 8.043070 6.771864 7.496798 9.374313 11.223508 46 H 5.570217 4.957006 4.419967 6.082482 9.537629 47 H 9.782647 8.574241 8.855718 10.817170 13.327617 48 H 7.892498 7.243438 6.476777 8.145932 11.963052 41 42 43 44 45 41 H 0.000000 42 H 6.270303 0.000000 43 H 10.538328 7.690999 0.000000 44 H 5.901099 4.174040 9.359504 0.000000 45 H 11.715512 9.233858 2.257735 10.081967 0.000000 46 H 8.546767 8.023623 4.805727 7.449094 4.302885 47 H 13.267670 11.113347 4.708615 11.232685 2.452925 48 H 10.588951 10.150356 6.355239 8.957955 4.963595 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478329 4.310784 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): 0.2690365 0.0620773 0.0589372 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 3075.2506102692 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: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.40D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3740. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1617 857. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3740. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1637 723. Error on total polarization charges = 0.02274 SCF Done: E(RB3LYP) = -1795.86989394 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0036 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 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 0.10819502D+03 Would need an additional 485368200000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3740. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1617 857. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3740. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1637 723. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 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 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** 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 -2.3367 -0.7176 1.1130 7.2139 0.7015 2 -0.5877 0.0388 -0.2772 0.4237 0.0462 3 0.7569 0.1543 -0.1439 0.6174 0.0702 4 -0.5074 0.0259 -0.0887 0.2660 0.0312 5 -0.5261 -0.0280 0.0355 0.2788 0.0329 6 -0.5339 -0.1137 0.1597 0.3235 0.0397 7 -0.2241 0.0847 -0.2277 0.1093 0.0136 8 -0.7262 -0.3212 0.6589 1.0647 0.1347 9 -0.3390 0.0080 -0.0046 0.1150 0.0147 10 0.1227 -0.0607 -0.0180 0.0191 0.0025 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3406 0.1045 -0.1623 0.1533 0.7006 2 0.0957 -0.0066 0.0456 0.0113 0.0460 3 -0.1289 -0.0264 0.0243 0.0179 0.0701 4 0.0894 -0.0045 0.0166 0.0083 0.0314 5 0.0933 0.0043 -0.0061 0.0088 0.0330 6 0.0984 0.0210 -0.0293 0.0110 0.0398 7 0.0418 -0.0157 0.0431 0.0039 0.0138 8 0.1380 0.0608 -0.1249 0.0383 0.1347 9 0.0643 0.0013 0.0010 0.0041 0.0143 10 -0.0241 0.0134 0.0049 0.0008 0.0027 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1107 1.5246 1.2060 2 -0.1989 0.4691 0.3384 3 0.0905 -0.4463 -0.4355 4 -0.2322 0.6772 0.3916 5 0.0889 0.4954 0.3054 6 -0.0664 0.5399 0.3891 7 0.0180 -0.0173 0.0002 8 -0.1424 1.8937 0.8796 9 0.1431 -0.0699 -0.0559 10 0.0512 0.1972 -0.2078 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.1411 -0.3188 -0.4931 0.6504 -1.1346 0.2936 2 0.4193 -0.0344 0.2115 -0.0450 0.0377 -0.1734 3 -1.3625 0.0905 0.0064 -0.1628 0.3616 -0.0055 4 -0.5565 -0.0502 0.4205 0.0446 -0.5829 -0.2729 5 0.4841 -0.0161 0.1255 0.0727 -0.3561 -0.1584 6 1.1373 -0.0789 0.0212 0.1810 -0.3753 -0.0096 7 -0.1860 0.0460 -0.1118 -0.0047 -0.1367 -0.0177 8 1.4537 -0.1570 -0.0035 0.4308 -1.3289 0.0576 9 0.7915 0.0453 0.0271 0.0090 0.2241 -0.0075 10 -0.8789 0.1239 -0.0720 -0.0969 -0.3910 -0.0179 <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 -56.4551 115.1964 -52.1705 2.1903 89.90 2 22.8013 -39.1871 -12.4623 -9.6160 95.90 3 14.0234 -36.5125 -21.0508 -14.5133 97.15 4 3.1787 -79.2272 6.4562 -23.1974 103.47 5 2.7346 -15.8052 47.3353 11.4216 81.05 6 4.7905 -26.0996 -4.0973 -8.4688 95.41 7 -3.9260 0.4209 7.4146 1.3031 48.35 8 59.9867 -126.2867 12.5304 -17.9232 92.02 9 -0.7635 15.9175 18.1757 11.1099 33.45 10 11.6673 -2.4767 -7.8044 0.4621 87.34 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) 1 182.9172 773.6342 -949.2078 2.4479 2 -82.6414 -12.8619 66.3356 -9.7226 3 -48.4608 48.7049 -44.3128 -14.6896 4 -83.3383 -12.4150 24.5673 -23.7287 5 33.0779 9.8044 -7.6701 11.7374 6 -25.0767 43.4113 -43.9372 -8.5342 7 2.8486 1.0382 0.0248 1.3039 8 -73.1455 430.1631 -409.8471 -17.6098 9 34.3109 0.3967 -0.1811 11.5088 10 -4.4426 8.4681 -2.6471 0.4595 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7959 -0.0750 -0.1806 1.0516 0.7010 2 -0.0563 -0.0003 -0.0127 0.0692 0.0461 3 -0.0976 -0.0041 -0.0035 0.1052 0.0701 4 -0.0454 -0.0001 -0.0015 0.0470 0.0313 5 -0.0491 -0.0001 -0.0002 0.0494 0.0330 6 -0.0525 -0.0024 -0.0047 0.0596 0.0397 7 -0.0094 -0.0013 -0.0098 0.0205 0.0137 8 -0.1002 -0.0195 -0.0823 0.2021 0.1347 9 -0.0218 0.0000 0.0000 0.0218 0.0145 10 -0.0030 -0.0008 -0.0001 0.0039 0.0026 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9689 eV 312.39 nm f=0.7015 =0.000 113 -> 114 0.69946 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72403824 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 4.4533 eV 278.41 nm f=0.0462 =0.000 110 -> 114 -0.35561 113 -> 115 0.56589 113 -> 117 -0.16624 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6383 eV 267.30 nm f=0.0702 =0.000 109 -> 114 0.12748 112 -> 114 0.67785 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7852 eV 259.10 nm f=0.0312 =0.000 107 -> 114 0.14184 109 -> 114 -0.24790 110 -> 114 0.36689 113 -> 115 0.34406 113 -> 116 0.10449 113 -> 117 0.31969 113 -> 118 0.11588 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8152 eV 257.49 nm f=0.0329 =0.000 106 -> 114 0.12878 108 -> 114 0.29088 109 -> 114 0.53551 110 -> 114 0.14675 112 -> 114 -0.14824 113 -> 115 0.15515 113 -> 117 0.11428 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0105 eV 247.45 nm f=0.0397 =0.000 111 -> 114 0.68804 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0706 eV 244.51 nm f=0.0136 =0.000 111 -> 118 -0.12394 112 -> 116 0.20374 113 -> 116 0.63155 113 -> 117 -0.11759 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1632 eV 240.13 nm f=0.1347 =0.000 107 -> 114 -0.30867 108 -> 114 -0.24968 109 -> 114 0.13077 110 -> 114 0.36933 111 -> 114 -0.11616 112 -> 115 0.10086 113 -> 115 0.12558 113 -> 117 -0.31250 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2273 eV 237.18 nm f=0.0147 =0.000 107 -> 114 -0.11659 108 -> 114 -0.15948 111 -> 118 0.10788 112 -> 116 -0.21009 113 -> 117 0.14642 113 -> 118 -0.26128 113 -> 120 0.48080 113 -> 122 -0.14056 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2514 eV 236.10 nm f=0.0025 =0.000 108 -> 114 0.13963 111 -> 115 0.10139 111 -> 117 0.13776 111 -> 118 -0.17329 112 -> 115 0.11383 112 -> 116 0.35985 113 -> 116 -0.21644 113 -> 117 -0.10055 113 -> 119 0.25205 113 -> 120 0.33513 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89666 -24.71241 -24.70838 -19.13367 -14.42114 Alpha occ. eigenvalues -- -14.36121 -14.32865 -14.32728 -14.32596 -10.28298 Alpha occ. eigenvalues -- -10.27965 -10.27047 -10.25599 -10.25361 -10.23874 Alpha occ. eigenvalues -- -10.23585 -10.23083 -10.22871 -10.22814 -10.21642 Alpha occ. eigenvalues -- -10.21475 -10.20945 -10.20575 -10.20554 -10.20486 Alpha occ. eigenvalues -- -10.20053 -10.19891 -10.19761 -10.19388 -10.19359 Alpha occ. eigenvalues -- -10.16779 -7.98178 -5.94445 -5.94093 -5.93831 Alpha occ. eigenvalues -- -1.24906 -1.24689 -1.10167 -1.04647 -0.98154 Alpha occ. eigenvalues -- -0.92654 -0.92603 -0.88931 -0.88754 -0.86500 Alpha occ. eigenvalues -- -0.83314 -0.81346 -0.80816 -0.78230 -0.77581 Alpha occ. eigenvalues -- -0.77443 -0.75525 -0.73720 -0.68319 -0.66784 Alpha occ. eigenvalues -- -0.65125 -0.64916 -0.64903 -0.63726 -0.61885 Alpha occ. eigenvalues -- -0.61228 -0.59780 -0.58260 -0.57082 -0.55759 Alpha occ. eigenvalues -- -0.55246 -0.54623 -0.53506 -0.52608 -0.51172 Alpha occ. eigenvalues -- -0.50800 -0.49862 -0.49058 -0.48692 -0.48458 Alpha occ. eigenvalues -- -0.47602 -0.46861 -0.46251 -0.45946 -0.45181 Alpha occ. eigenvalues -- -0.45054 -0.44637 -0.44457 -0.43985 -0.43588 Alpha occ. eigenvalues -- -0.42431 -0.41489 -0.41260 -0.40651 -0.40152 Alpha occ. eigenvalues -- -0.39211 -0.38969 -0.38299 -0.38094 -0.37762 Alpha occ. eigenvalues -- -0.37499 -0.37343 -0.37006 -0.36417 -0.35952 Alpha occ. eigenvalues -- -0.35003 -0.34026 -0.31696 -0.30931 -0.30577 Alpha occ. eigenvalues -- -0.30377 -0.29417 -0.28867 -0.28473 -0.28162 Alpha occ. eigenvalues -- -0.27653 -0.26377 -0.23897 Alpha virt. eigenvalues -- -0.08018 -0.04797 -0.03690 -0.03183 -0.02559 Alpha virt. eigenvalues -- -0.02400 -0.01230 -0.00976 -0.00110 0.00315 Alpha virt. eigenvalues -- 0.00700 0.00744 0.00971 0.01196 0.01348 Alpha virt. eigenvalues -- 0.01626 0.02208 0.02372 0.02520 0.02634 Alpha virt. eigenvalues -- 0.03191 0.03288 0.03966 0.04348 0.04498 Alpha virt. eigenvalues -- 0.04739 0.04930 0.05075 0.05250 0.05912 Alpha virt. eigenvalues -- 0.06257 0.06689 0.06722 0.07305 0.07471 Alpha virt. eigenvalues -- 0.07518 0.07610 0.08120 0.08420 0.08683 Alpha virt. eigenvalues -- 0.08964 0.09232 0.09403 0.09735 0.10267 Alpha virt. eigenvalues -- 0.10375 0.10504 0.10688 0.10962 0.11106 Alpha virt. eigenvalues -- 0.11199 0.11562 0.11674 0.11857 0.12117 Alpha virt. eigenvalues -- 0.12174 0.12273 0.12379 0.12511 0.12723 Alpha virt. eigenvalues -- 0.12827 0.13018 0.13079 0.13319 0.13599 Alpha virt. eigenvalues -- 0.13723 0.13825 0.14142 0.14292 0.14562 Alpha virt. eigenvalues -- 0.14777 0.15056 0.15154 0.15544 0.15683 Alpha virt. eigenvalues -- 0.15926 0.15953 0.16214 0.16390 0.16602 Alpha virt. eigenvalues -- 0.16641 0.17092 0.17354 0.17390 0.17596 Alpha virt. eigenvalues -- 0.17783 0.17959 0.18207 0.18534 0.18679 Alpha virt. eigenvalues -- 0.18991 0.19106 0.19385 0.19496 0.19689 Alpha virt. eigenvalues -- 0.20127 0.20155 0.20606 0.20706 0.20870 Alpha virt. eigenvalues -- 0.21236 0.21395 0.21876 0.22100 0.22293 Alpha virt. eigenvalues -- 0.22498 0.22539 0.22991 0.23109 0.23387 Alpha virt. eigenvalues -- 0.23529 0.23743 0.23885 0.24156 0.24348 Alpha virt. eigenvalues -- 0.24404 0.24933 0.25201 0.25363 0.25502 Alpha virt. eigenvalues -- 0.25798 0.25839 0.26045 0.26261 0.26382 Alpha virt. eigenvalues -- 0.26466 0.26787 0.27146 0.27304 0.27536 Alpha virt. eigenvalues -- 0.27594 0.27820 0.27996 0.28232 0.28520 Alpha virt. eigenvalues -- 0.28843 0.28986 0.29083 0.29398 0.29955 Alpha virt. eigenvalues -- 0.30022 0.30210 0.30266 0.30637 0.31017 Alpha virt. eigenvalues -- 0.31095 0.31557 0.31756 0.32063 0.32238 Alpha virt. eigenvalues -- 0.32537 0.33003 0.33125 0.33495 0.33538 Alpha virt. eigenvalues -- 0.34098 0.34308 0.34363 0.34799 0.35130 Alpha virt. eigenvalues -- 0.35479 0.35735 0.36042 0.36213 0.36457 Alpha virt. eigenvalues -- 0.36711 0.37030 0.37166 0.37633 0.38214 Alpha virt. eigenvalues -- 0.38469 0.38802 0.38843 0.39265 0.39450 Alpha virt. eigenvalues -- 0.39863 0.40062 0.40086 0.40348 0.40936 Alpha virt. eigenvalues -- 0.41064 0.41270 0.41773 0.42001 0.42424 Alpha virt. eigenvalues -- 0.42530 0.42931 0.43286 0.43367 0.43807 Alpha virt. eigenvalues -- 0.44446 0.44582 0.44896 0.45323 0.45427 Alpha virt. eigenvalues -- 0.45780 0.46003 0.46227 0.46693 0.47104 Alpha virt. eigenvalues -- 0.47255 0.47411 0.48130 0.48358 0.48451 Alpha virt. eigenvalues -- 0.49334 0.49378 0.49645 0.49983 0.50496 Alpha virt. eigenvalues -- 0.50901 0.51392 0.51721 0.52043 0.52259 Alpha virt. eigenvalues -- 0.52948 0.53254 0.53431 0.53559 0.54130 Alpha virt. eigenvalues -- 0.54483 0.54875 0.55256 0.55315 0.55596 Alpha virt. eigenvalues -- 0.56048 0.56155 0.56493 0.57042 0.57601 Alpha virt. eigenvalues -- 0.57811 0.58100 0.58238 0.58324 0.58549 Alpha virt. eigenvalues -- 0.58921 0.59537 0.60051 0.60604 0.60637 Alpha virt. eigenvalues -- 0.60994 0.61019 0.61709 0.62265 0.62374 Alpha virt. eigenvalues -- 0.62712 0.62982 0.63179 0.63608 0.63925 Alpha virt. eigenvalues -- 0.64779 0.64938 0.65014 0.65338 0.65536 Alpha virt. eigenvalues -- 0.66148 0.66486 0.66549 0.66948 0.67242 Alpha virt. eigenvalues -- 0.67674 0.67812 0.68008 0.68424 0.68897 Alpha virt. eigenvalues -- 0.69004 0.69614 0.69949 0.70321 0.70524 Alpha virt. eigenvalues -- 0.70618 0.71378 0.71737 0.72084 0.72379 Alpha virt. eigenvalues -- 0.72613 0.73006 0.73161 0.73419 0.73883 Alpha virt. eigenvalues -- 0.74333 0.74475 0.74954 0.75122 0.75416 Alpha virt. eigenvalues -- 0.75920 0.76114 0.76313 0.76633 0.76697 Alpha virt. eigenvalues -- 0.77001 0.77343 0.77851 0.78034 0.78175 Alpha virt. eigenvalues -- 0.78634 0.79331 0.79624 0.79747 0.80091 Alpha virt. eigenvalues -- 0.80263 0.80548 0.80757 0.81356 0.81804 Alpha virt. eigenvalues -- 0.82358 0.82617 0.82736 0.83476 0.83666 Alpha virt. eigenvalues -- 0.83947 0.84269 0.84692 0.85000 0.85635 Alpha virt. eigenvalues -- 0.85911 0.86291 0.86744 0.87028 0.87323 Alpha virt. eigenvalues -- 0.87887 0.88006 0.88268 0.88664 0.88894 Alpha virt. eigenvalues -- 0.89061 0.89496 0.89888 0.90317 0.90470 Alpha virt. eigenvalues -- 0.90935 0.91315 0.91462 0.91709 0.91879 Alpha virt. eigenvalues -- 0.92043 0.92604 0.92956 0.93170 0.93278 Alpha virt. eigenvalues -- 0.93863 0.94471 0.95057 0.95102 0.95343 Alpha virt. eigenvalues -- 0.95454 0.95847 0.96370 0.96755 0.97183 Alpha virt. eigenvalues -- 0.97524 0.97821 0.97958 0.98742 0.99178 Alpha virt. eigenvalues -- 0.99824 1.00335 1.00421 1.00839 1.00899 Alpha virt. eigenvalues -- 1.01250 1.01944 1.02351 1.02442 1.03291 Alpha virt. eigenvalues -- 1.03882 1.04387 1.04551 1.04978 1.05781 Alpha virt. eigenvalues -- 1.05920 1.06592 1.06838 1.07338 1.08111 Alpha virt. eigenvalues -- 1.08330 1.08808 1.09345 1.09492 1.10194 Alpha virt. eigenvalues -- 1.10856 1.11055 1.11748 1.12209 1.12501 Alpha virt. eigenvalues -- 1.13055 1.13425 1.14410 1.14646 1.15028 Alpha virt. eigenvalues -- 1.15357 1.15971 1.16650 1.17213 1.18054 Alpha virt. eigenvalues -- 1.18370 1.18684 1.19031 1.20028 1.20257 Alpha virt. eigenvalues -- 1.20417 1.20764 1.21090 1.22156 1.22255 Alpha virt. eigenvalues -- 1.22666 1.22730 1.23607 1.24022 1.25489 Alpha virt. eigenvalues -- 1.25653 1.26275 1.26791 1.27180 1.27384 Alpha virt. eigenvalues -- 1.27900 1.28052 1.28450 1.28964 1.29546 Alpha virt. eigenvalues -- 1.30671 1.30999 1.31705 1.32419 1.32801 Alpha virt. eigenvalues -- 1.33357 1.33822 1.34103 1.34619 1.35670 Alpha virt. eigenvalues -- 1.35888 1.36795 1.37013 1.37558 1.38440 Alpha virt. eigenvalues -- 1.39084 1.39527 1.40708 1.41177 1.41822 Alpha virt. eigenvalues -- 1.42123 1.42247 1.42851 1.43212 1.43371 Alpha virt. eigenvalues -- 1.43871 1.44824 1.45218 1.45395 1.45506 Alpha virt. eigenvalues -- 1.46497 1.46907 1.47086 1.47982 1.48831 Alpha virt. eigenvalues -- 1.50119 1.51092 1.51393 1.51965 1.52151 Alpha virt. eigenvalues -- 1.53160 1.53491 1.54187 1.54319 1.54459 Alpha virt. eigenvalues -- 1.55625 1.56564 1.56836 1.58105 1.58972 Alpha virt. eigenvalues -- 1.59213 1.59868 1.60526 1.61086 1.61890 Alpha virt. eigenvalues -- 1.63077 1.63282 1.64825 1.65539 1.65992 Alpha virt. eigenvalues -- 1.66394 1.67423 1.68518 1.69081 1.70044 Alpha virt. eigenvalues -- 1.70790 1.72339 1.72513 1.73191 1.73837 Alpha virt. eigenvalues -- 1.74726 1.75895 1.76341 1.76662 1.77440 Alpha virt. eigenvalues -- 1.77750 1.79020 1.79520 1.80041 1.80898 Alpha virt. eigenvalues -- 1.82467 1.83418 1.83727 1.85229 1.85711 Alpha virt. eigenvalues -- 1.87110 1.87679 1.88353 1.89472 1.90369 Alpha virt. eigenvalues -- 1.90926 1.91322 1.92039 1.92675 1.94057 Alpha virt. eigenvalues -- 1.94574 1.94999 1.96621 1.96938 1.97432 Alpha virt. eigenvalues -- 1.98257 1.99930 2.00637 2.00978 2.01593 Alpha virt. eigenvalues -- 2.02793 2.03196 2.03802 2.04479 2.06168 Alpha virt. eigenvalues -- 2.06547 2.07709 2.08089 2.08514 2.09772 Alpha virt. eigenvalues -- 2.10653 2.11299 2.12766 2.13920 2.15877 Alpha virt. eigenvalues -- 2.15910 2.16517 2.17729 2.18528 2.19744 Alpha virt. eigenvalues -- 2.21741 2.22953 2.23946 2.24913 2.25486 Alpha virt. eigenvalues -- 2.26683 2.27447 2.28581 2.29353 2.29880 Alpha virt. eigenvalues -- 2.31784 2.33147 2.33905 2.34961 2.35501 Alpha virt. eigenvalues -- 2.36760 2.37895 2.38513 2.39723 2.41572 Alpha virt. eigenvalues -- 2.42040 2.43286 2.45569 2.45871 2.46519 Alpha virt. eigenvalues -- 2.47607 2.48248 2.48905 2.49506 2.51131 Alpha virt. eigenvalues -- 2.52305 2.52806 2.54893 2.55587 2.55876 Alpha virt. eigenvalues -- 2.56956 2.57866 2.58209 2.60576 2.61735 Alpha virt. eigenvalues -- 2.62839 2.63359 2.64586 2.66051 2.66377 Alpha virt. eigenvalues -- 2.68534 2.70679 2.73657 2.74269 2.75823 Alpha virt. eigenvalues -- 2.76358 2.77013 2.78897 2.80222 2.81164 Alpha virt. eigenvalues -- 2.82703 2.84252 2.85188 2.86065 2.86590 Alpha virt. eigenvalues -- 2.87994 2.88144 2.88864 2.89232 2.89747 Alpha virt. eigenvalues -- 2.90078 2.92477 2.93067 2.93677 2.93709 Alpha virt. eigenvalues -- 2.94811 2.95324 2.95806 2.97197 2.98527 Alpha virt. eigenvalues -- 2.99027 3.00983 3.01683 3.02380 3.03753 Alpha virt. eigenvalues -- 3.06043 3.06682 3.08033 3.08239 3.09431 Alpha virt. eigenvalues -- 3.11072 3.11305 3.12390 3.12804 3.13579 Alpha virt. eigenvalues -- 3.14088 3.14373 3.15293 3.16519 3.17020 Alpha virt. eigenvalues -- 3.17759 3.18276 3.19998 3.21434 3.22475 Alpha virt. eigenvalues -- 3.22855 3.22993 3.23709 3.25851 3.26106 Alpha virt. eigenvalues -- 3.27103 3.28725 3.29224 3.30193 3.30909 Alpha virt. eigenvalues -- 3.31502 3.32417 3.32929 3.33977 3.34050 Alpha virt. eigenvalues -- 3.35117 3.35490 3.36697 3.37213 3.37929 Alpha virt. eigenvalues -- 3.38709 3.39040 3.39300 3.39802 3.41033 Alpha virt. eigenvalues -- 3.41494 3.41857 3.42150 3.42668 3.43515 Alpha virt. eigenvalues -- 3.44051 3.44617 3.45248 3.45417 3.45828 Alpha virt. eigenvalues -- 3.46471 3.47436 3.47947 3.48309 3.48761 Alpha virt. eigenvalues -- 3.48978 3.49385 3.49710 3.50855 3.51267 Alpha virt. eigenvalues -- 3.52263 3.53845 3.54799 3.55077 3.55597 Alpha virt. eigenvalues -- 3.56744 3.57156 3.57692 3.58296 3.59017 Alpha virt. eigenvalues -- 3.59384 3.59518 3.60327 3.60351 3.61749 Alpha virt. eigenvalues -- 3.61820 3.62737 3.62960 3.63738 3.64832 Alpha virt. eigenvalues -- 3.65193 3.65731 3.65838 3.65976 3.66328 Alpha virt. eigenvalues -- 3.66846 3.67672 3.68219 3.68696 3.69465 Alpha virt. eigenvalues -- 3.70060 3.70574 3.70952 3.72067 3.72925 Alpha virt. eigenvalues -- 3.73742 3.74024 3.74524 3.75741 3.76377 Alpha virt. eigenvalues -- 3.76699 3.77564 3.78187 3.78734 3.79661 Alpha virt. eigenvalues -- 3.81697 3.82198 3.82929 3.83063 3.83660 Alpha virt. eigenvalues -- 3.83927 3.85375 3.85936 3.87077 3.87681 Alpha virt. eigenvalues -- 3.88956 3.89411 3.90410 3.90922 3.91716 Alpha virt. eigenvalues -- 3.93075 3.94762 3.96071 3.96946 3.97048 Alpha virt. eigenvalues -- 3.97745 3.99276 4.00012 4.00964 4.02676 Alpha virt. eigenvalues -- 4.03545 4.04787 4.05525 4.05802 4.06174 Alpha virt. eigenvalues -- 4.06952 4.07644 4.08740 4.09950 4.11640 Alpha virt. eigenvalues -- 4.12434 4.13590 4.14756 4.15502 4.16394 Alpha virt. eigenvalues -- 4.17598 4.18773 4.20416 4.21232 4.23022 Alpha virt. eigenvalues -- 4.23923 4.25532 4.26079 4.28793 4.30800 Alpha virt. eigenvalues -- 4.37404 4.38387 4.39528 4.42615 4.49684 Alpha virt. eigenvalues -- 4.50721 4.52160 4.54377 4.55623 4.56561 Alpha virt. eigenvalues -- 4.62826 4.66991 4.67972 4.75434 4.79270 Alpha virt. eigenvalues -- 4.79805 4.80782 4.81361 4.82605 4.85290 Alpha virt. eigenvalues -- 4.86002 4.94313 5.00151 5.01763 5.01879 Alpha virt. eigenvalues -- 5.03050 5.05185 5.07052 5.07258 5.09708 Alpha virt. eigenvalues -- 5.10770 5.12804 5.13091 5.17707 5.18346 Alpha virt. eigenvalues -- 5.22245 5.24905 5.25197 5.27531 5.28033 Alpha virt. eigenvalues -- 5.31771 5.33913 5.38915 5.40521 5.45002 Alpha virt. eigenvalues -- 5.52791 5.53519 5.56534 5.63956 5.65880 Alpha virt. eigenvalues -- 5.73540 5.76564 5.91237 5.94717 6.33923 Alpha virt. eigenvalues -- 6.43992 6.48899 6.61178 6.73633 6.84361 Alpha virt. eigenvalues -- 6.99361 7.09264 7.18834 7.25392 7.49275 Alpha virt. eigenvalues -- 8.15874 8.25321 8.26840 8.27431 8.28788 Alpha virt. eigenvalues -- 8.30233 8.32231 8.32904 8.34791 8.38035 Alpha virt. eigenvalues -- 8.39326 8.42315 8.42656 8.42981 8.43361 Alpha virt. eigenvalues -- 8.47932 8.48792 8.49737 8.51088 8.51518 Alpha virt. eigenvalues -- 8.52694 8.53358 8.53650 8.54546 8.56165 Alpha virt. eigenvalues -- 8.56459 8.56611 8.58644 8.58750 8.60407 Alpha virt. eigenvalues -- 8.61807 8.65875 8.66714 8.70000 8.71246 Alpha virt. eigenvalues -- 8.71563 8.72846 8.75056 8.75276 8.76893 Alpha virt. eigenvalues -- 8.77241 8.78076 8.79012 8.79478 8.80604 Alpha virt. eigenvalues -- 8.82233 8.83582 8.88425 8.89104 8.93142 Alpha virt. eigenvalues -- 8.94449 8.97280 9.06773 9.16067 9.17461 Alpha virt. eigenvalues -- 9.19091 9.25252 9.26093 9.50715 9.55590 Alpha virt. eigenvalues -- 9.75369 9.78016 17.35290 17.77270 17.85822 Alpha virt. eigenvalues -- 23.71351 23.72729 23.87005 23.92067 23.97373 Alpha virt. eigenvalues -- 24.00173 24.01253 24.01965 24.03467 24.05091 Alpha virt. eigenvalues -- 24.06552 24.06770 24.08561 24.10874 24.14553 Alpha virt. eigenvalues -- 24.16013 24.17338 24.18332 24.20746 24.24038 Alpha virt. eigenvalues -- 24.24686 24.28065 35.60002 35.62293 35.72344 Alpha virt. eigenvalues -- 35.77060 35.86693 50.16106 66.84850 66.90311 Alpha virt. eigenvalues -- 189.38136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.581917 -0.006345 0.000018 -0.006001 -0.051554 -0.078803 2 F -0.006345 9.259574 -0.001291 -0.003180 -0.007389 0.000332 3 F 0.000018 -0.001291 9.377749 0.000013 0.000026 -0.000001 4 O -0.006001 -0.003180 0.000013 8.416210 -0.038483 0.004262 5 N -0.051554 -0.007389 0.000026 -0.038483 6.692265 0.004149 6 N -0.078803 0.000332 -0.000001 0.004262 0.004149 7.144768 7 N -0.013522 0.001879 -0.000018 0.040729 0.127830 0.001231 8 N -0.000793 0.000934 0.000095 -0.002262 0.046412 -0.000109 9 N 0.000054 0.000000 0.000000 0.000000 0.000000 0.000011 10 C -0.469308 -0.113796 -0.000339 0.389578 -0.070111 -0.139910 11 C 0.403907 -0.088830 0.000672 -0.184746 -0.150875 -0.260385 12 C 0.765611 0.048909 0.002026 -0.092968 -0.729105 0.122949 13 C -0.174780 -0.047255 0.005319 -0.048470 0.162832 0.010862 14 C -0.017310 0.010541 -0.000566 0.081769 -0.015739 0.020593 15 C -1.681564 0.019439 0.000058 0.029146 -0.053324 0.245257 16 C -0.113145 0.273550 -0.027065 0.037904 0.170858 0.009397 17 C -0.049710 0.007545 -0.078188 -0.140415 0.210079 0.006638 18 C 2.182147 0.003221 -0.000001 -0.073020 -0.034045 0.050544 19 C -0.019642 -0.055402 -0.146069 0.018154 0.031946 0.001613 20 C 0.008597 -0.002159 -0.126217 0.046774 -0.042806 0.000731 21 C 0.009122 -0.016178 -0.001092 -0.020218 0.378079 0.008994 22 C -2.384356 -0.004055 -0.000001 0.014623 0.015380 0.044837 23 C -0.011035 0.046560 0.364104 0.012768 0.062040 -0.000381 24 C 0.311635 0.000161 0.000000 -0.017696 0.000340 -0.181181 25 C -0.000871 -0.002933 -0.000025 0.026366 -0.136981 0.000029 26 C -0.259399 0.000015 0.000000 -0.002776 -0.000610 0.038264 27 C 0.195733 -0.000006 0.000000 0.004162 0.002077 0.108747 28 C 0.020602 0.000002 0.000000 -0.000502 -0.000067 0.006765 29 C -0.027708 -0.000007 0.000000 0.007239 0.000700 0.025379 30 C -0.045074 0.000000 0.000000 0.000579 0.000204 0.029064 31 C -0.013339 0.000000 0.000000 0.000112 0.000022 0.002996 32 H -0.188686 0.024297 -0.000026 -0.011885 -0.020777 0.013441 33 H -0.055001 0.002535 0.000015 0.028858 0.030208 -0.031252 34 H -0.070389 -0.026971 -0.000323 0.008510 0.080999 0.006456 35 H 0.003191 -0.000578 0.000058 -0.015260 -0.000754 -0.011772 36 H -0.007503 0.001784 -0.000935 0.006963 0.009004 0.004864 37 H 0.006924 -0.000927 -0.000003 0.004038 -0.001464 0.009301 38 H 0.003963 0.000099 0.000103 0.104139 -0.001846 -0.001457 39 H -0.002907 -0.001175 -0.005094 0.023963 -0.003533 0.002879 40 H 0.001799 -0.017421 -0.013028 0.000136 -0.003133 -0.000056 41 H 0.000220 0.000653 -0.011676 -0.000421 -0.002204 -0.000017 42 H 0.000891 0.007499 0.000019 -0.000396 -0.044382 0.000358 43 H -0.202065 -0.000098 0.000000 -0.000295 -0.000334 0.005005 44 H -0.000064 -0.000064 -0.000021 0.001222 0.026926 -0.000109 45 H 0.009608 0.000002 0.000000 0.000170 -0.000024 0.007741 46 H -0.008391 -0.000008 0.000000 0.004968 -0.000681 0.008539 47 H 0.000266 0.000000 0.000000 -0.000006 0.000002 -0.000408 48 H 0.001291 0.000000 0.000000 -0.000126 0.000009 -0.000788 7 8 9 10 11 12 1 S -0.013522 -0.000793 0.000054 -0.469308 0.403907 0.765611 2 F 0.001879 0.000934 0.000000 -0.113796 -0.088830 0.048909 3 F -0.000018 0.000095 0.000000 -0.000339 0.000672 0.002026 4 O 0.040729 -0.002262 0.000000 0.389578 -0.184746 -0.092968 5 N 0.127830 0.046412 0.000000 -0.070111 -0.150875 -0.729105 6 N 0.001231 -0.000109 0.000011 -0.139910 -0.260385 0.122949 7 N 7.228710 -0.018847 0.000000 -0.143227 -0.114686 -0.378847 8 N -0.018847 6.990455 0.000000 0.005808 0.005683 0.031500 9 N 0.000000 0.000000 6.974205 -0.000008 0.000017 0.000001 10 C -0.143227 0.005808 -0.000008 13.677006 -1.560470 -2.717440 11 C -0.114686 0.005683 0.000017 -1.560470 8.619743 0.772966 12 C -0.378847 0.031500 0.000001 -2.717440 0.772966 13.530830 13 C 0.159630 -0.019699 -0.000001 2.221109 -1.643349 -2.218326 14 C -0.027423 0.000732 0.000001 0.138772 -0.449952 -0.040612 15 C -0.016852 0.003147 -0.000003 -1.696098 0.781715 0.068479 16 C 0.103395 0.005234 0.000000 -0.535347 -0.660180 -0.833055 17 C 0.169187 0.006445 0.000000 -1.144568 -0.170793 -1.608003 18 C -0.023364 -0.000748 -0.001763 -0.749504 0.569633 0.547260 19 C 0.001580 -0.000113 0.000000 -0.920192 0.200058 0.047562 20 C -0.005798 0.005702 0.000000 -0.076420 0.409974 0.311901 21 C -0.096042 0.139881 0.000000 -0.172586 -0.048547 -0.329069 22 C 0.017864 0.000252 0.000081 0.411452 -0.495237 -0.471686 23 C 0.043709 -0.001500 0.000000 -0.526635 -0.210772 -0.380627 24 C -0.005582 -0.000049 0.029448 -0.073928 0.077976 0.015449 25 C 0.417086 0.257442 0.000000 0.037127 -0.000535 -0.174300 26 C -0.000044 -0.000016 0.003734 -0.030088 -0.017115 0.015437 27 C 0.001198 -0.000029 -0.008704 0.029299 -0.023757 0.025118 28 C -0.000387 -0.000004 -0.029492 -0.007136 0.000217 0.006068 29 C 0.002873 0.000010 -0.011080 0.066008 -0.029992 -0.036443 30 C 0.000423 0.000000 0.510623 0.014890 -0.015496 -0.004414 31 C 0.000073 0.000000 -0.159240 0.003440 -0.005111 -0.001406 32 H 0.007818 0.000701 0.000000 -0.550612 0.375554 0.139121 33 H 0.019839 0.010914 -0.000001 0.209503 -0.039799 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3 F 0.000000 -0.000021 0.000000 0.000000 0.000000 0.000000 4 O -0.000295 0.001222 0.000170 0.004968 -0.000006 -0.000126 5 N -0.000334 0.026926 -0.000024 -0.000681 0.000002 0.000009 6 N 0.005005 -0.000109 0.007741 0.008539 -0.000408 -0.000788 7 N 0.000023 -0.044200 0.000046 -0.001039 -0.000004 -0.000012 8 N -0.000007 -0.020850 0.000000 -0.000037 0.000000 0.000001 9 N -0.000013 0.000000 -0.000043 -0.000340 -0.000270 0.000319 10 C 0.010376 0.013078 -0.002958 0.031350 0.000086 -0.002235 11 C -0.005974 0.000792 -0.002709 -0.012163 0.000176 0.000678 12 C -0.014322 -0.010482 0.004076 -0.011711 -0.000153 0.000851 13 C 0.005951 0.003105 -0.000616 0.009329 0.000022 -0.000427 14 C -0.008308 0.000424 0.000446 0.002972 0.000028 0.000354 15 C -0.008168 0.000564 -0.003665 -0.022624 0.001145 0.004368 16 C 0.002210 0.001412 -0.000084 -0.000305 0.000005 -0.000002 17 C 0.000351 0.001227 -0.000107 -0.002029 -0.000002 -0.000006 18 C -0.183078 -0.000513 0.008629 -0.025743 -0.002668 -0.000674 19 C -0.000003 0.001392 0.000010 -0.000274 0.000000 0.000007 20 C 0.000010 -0.001380 -0.000009 -0.001218 0.000000 0.000028 21 C -0.000533 -0.024732 0.000082 -0.000431 -0.000003 0.000012 22 C 0.582233 0.000001 -0.034547 0.008861 0.009646 -0.000631 23 C 0.000046 -0.000657 -0.000001 -0.000039 0.000000 -0.000002 24 C -0.066155 0.000054 -0.079236 -0.138101 0.035494 0.038439 25 C 0.000069 0.422601 0.000008 0.000186 0.000000 -0.000014 26 C 0.094028 -0.000048 0.401282 -0.004802 -0.004688 -0.000743 27 C -0.021576 -0.000108 0.010897 0.414271 -0.007812 -0.018438 28 C -0.037114 0.000008 0.062313 -0.018541 0.372385 0.021175 29 C 0.016242 0.000052 -0.023618 0.129784 0.018901 0.376972 30 C 0.012663 0.000003 -0.005708 0.003734 -0.011218 -0.010973 31 C 0.001762 0.000000 0.018570 0.018735 -0.085024 -0.083131 32 H 0.010328 -0.000033 -0.000729 -0.001638 0.000020 0.000016 33 H -0.004693 -0.003083 -0.000246 -0.001124 -0.000007 -0.000106 34 H 0.004331 0.002606 -0.000506 0.000153 0.000019 0.000004 35 H -0.000241 -0.000041 0.000087 -0.004562 -0.000011 0.000184 36 H -0.000195 -0.000008 -0.000011 0.000057 0.000000 -0.000008 37 H -0.001244 0.000023 0.000498 0.001448 -0.000014 -0.000015 38 H -0.000215 -0.004421 0.000095 -0.005014 -0.000012 0.000210 39 H 0.000043 -0.000485 -0.000002 0.000636 0.000000 -0.000027 40 H -0.000004 -0.000009 0.000000 0.000001 0.000000 0.000000 41 H 0.000002 0.000122 0.000000 -0.000019 0.000000 0.000001 42 H -0.000113 0.000786 0.000013 -0.000027 -0.000001 0.000000 43 H 0.830633 0.000003 -0.043681 -0.000405 0.002216 -0.000359 44 H 0.000003 0.619538 -0.000001 0.000077 0.000000 -0.000003 45 H -0.043681 -0.000001 0.681715 -0.000951 -0.012715 0.001818 46 H -0.000405 0.000077 -0.000951 0.672705 0.001745 -0.014433 47 H 0.002216 0.000000 -0.012715 0.001745 0.610496 -0.000596 48 H -0.000359 -0.000003 0.001818 -0.014433 -0.000596 0.607765 Mulliken charges: 1 1 S -0.548227 2 F -0.313462 3 F -0.338298 4 O -0.654226 5 N 0.357832 6 N -0.240365 7 N -0.492520 8 N -0.444769 9 N -0.307538 10 C 0.401942 11 C 0.121140 12 C -0.293601 13 C 0.252093 14 C -0.350010 15 C 0.998703 16 C 0.159551 17 C 0.019681 18 C -0.041536 19 C 0.032082 20 C -0.253683 21 C 0.353171 22 C 0.544852 23 C -0.239586 24 C 0.821702 25 C 0.261345 26 C -0.182961 27 C -0.070207 28 C -0.402888 29 C -0.470154 30 C 0.790604 31 C -0.677619 32 H 0.045047 33 H 0.126503 34 H 0.068954 35 H 0.039863 36 H 0.027923 37 H 0.048720 38 H 0.493013 39 H 0.041607 40 H 0.068052 41 H 0.063605 42 H 0.024329 43 H 0.020669 44 H 0.015298 45 H 0.004062 46 H -0.032901 47 H 0.072959 48 H 0.079248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.548227 2 F -0.313462 3 F -0.338298 4 O -0.161213 5 N 0.357832 6 N -0.240365 7 N -0.492520 8 N -0.444769 9 N -0.307538 10 C 0.401942 11 C 0.166187 12 C -0.098144 13 C 0.252093 14 C -0.233504 15 C 0.998703 16 C 0.159551 17 C 0.061288 18 C -0.041536 19 C 0.100134 20 C -0.190078 21 C 0.377500 22 C 0.565521 23 C -0.239586 24 C 0.821702 25 C 0.276643 26 C -0.178899 27 C -0.103108 28 C -0.329929 29 C -0.390906 30 C 0.790604 31 C -0.677619 Electronic spatial extent (au): = 17608.7906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6187 Y= -3.9246 Z= 5.9163 Tot= 9.0540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -267.9376 YY= -196.3880 ZZ= -170.5957 XY= -6.4575 XZ= 27.8031 YZ= -6.4323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2972 YY= 15.2525 ZZ= 41.0447 XY= -6.4575 XZ= 27.8031 YZ= -6.4323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -663.9371 YYY= -2.5787 ZZZ= -31.7051 XYY= 16.0472 XXY= -155.8523 XXZ= 254.0379 XZZ= -29.7779 YZZ= 13.6302 YYZ= -36.2410 XYZ= 29.4569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27586.3521 YYYY= -3243.0169 ZZZZ= -2008.2452 XXXY= -900.5037 XXXZ= 1780.0666 YYYX= 380.0119 YYYZ= 19.9767 ZZZX= 53.3490 ZZZY= 146.2382 XXYY= -4119.9570 XXZZ= -3565.3546 YYZZ= -860.0134 XXYZ= 99.7366 YYXZ= 72.9180 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Job cpu time: 1 days 18 hours 50 minutes 28.6 seconds. File lengths (MBytes): RWF= 2330 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 02:50:06 2023.