Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_opt_tetrahydrofuran_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-27006.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= 27008. 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 5-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=tet rahydrofuran) ---------------------------------------------------------------------- 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=20,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=20/2; 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; --------------------------------------------------- Isavuconazole_GALJUC_2113413_opt_tetrahydrofuran_UV --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97803 7.9764 6.70489 F -1.99812 10.82144 2.78547 F 2.38174 9.34863 -0.08918 O 1.10427 8.42861 4.46284 N 1.12194 11.2408 5.08063 N 2.15539 10.96557 5.92361 N 2.67655 12.71226 4.56964 N -0.48961 7.3696 6.50379 N 3.75792 4.17011 12.01151 C 3.05592 11.87289 5.57522 C 1.45581 12.28127 4.2859 C -0.09713 10.44886 5.10719 C -0.0433 9.19963 4.16941 C -1.34642 8.33697 4.37736 C -1.36898 7.10427 3.44955 C -1.4703 7.88777 5.81458 C -2.19071 7.26774 8.06879 C -0.86973 7.01735 7.78961 C 2.97555 4.65456 11.29845 C 0.11905 6.41741 8.70308 C -0.12483 6.33015 10.08574 C 0.80452 5.7516 10.9387 C 2.0122 5.24986 10.42181 C 2.271 5.33829 9.0436 C 1.33204 5.91623 8.19886 C 0.07612 9.64858 2.70958 C 1.18998 9.28813 1.94272 C 1.29251 9.71387 0.62439 C 0.32212 10.49745 0.01348 C -0.79365 10.86482 0.76493 C -0.89342 10.43883 2.08219 H 4.01659 11.93544 6.0681 H 0.78957 12.68726 3.53834 H 0.93687 7.99121 5.32148 H -2.20593 8.9691 4.14213 H -2.74137 7.06155 8.97443 H -1.04106 6.73178 10.5045 H 0.60641 5.69261 12.0031 H 3.20175 4.95228 8.64277 H 1.53055 5.97621 7.13557 H 1.96866 8.67826 2.38065 H 0.43849 10.80925 -1.01792 H -1.58466 11.47467 0.34366 H -0.93395 11.09198 4.8327 H -0.23125 10.12461 6.13934 H -0.48777 6.48262 3.62207 H -2.26239 6.5039 3.63968 H -1.38028 7.41033 2.40104 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978034 7.976404 6.704888 2 9 0 -1.998123 10.821441 2.785466 3 9 0 2.381736 9.348635 -0.089180 4 8 0 1.104265 8.428610 4.462837 5 7 0 1.121936 11.240801 5.080625 6 7 0 2.155395 10.965573 5.923610 7 7 0 2.676547 12.712260 4.569642 8 7 0 -0.489609 7.369603 6.503790 9 7 0 3.757923 4.170108 12.011511 10 6 0 3.055923 11.872885 5.575221 11 6 0 1.455811 12.281269 4.285903 12 6 0 -0.097133 10.448865 5.107189 13 6 0 -0.043297 9.199627 4.169405 14 6 0 -1.346420 8.336973 4.377356 15 6 0 -1.368981 7.104272 3.449546 16 6 0 -1.470297 7.887773 5.814577 17 6 0 -2.190707 7.267740 8.068793 18 6 0 -0.869726 7.017353 7.789613 19 6 0 2.975552 4.654559 11.298446 20 6 0 0.119047 6.417405 8.703084 21 6 0 -0.124832 6.330149 10.085738 22 6 0 0.804520 5.751598 10.938698 23 6 0 2.012197 5.249858 10.421810 24 6 0 2.271004 5.338293 9.043602 25 6 0 1.332043 5.916233 8.198855 26 6 0 0.076117 9.648584 2.709578 27 6 0 1.189976 9.288131 1.942723 28 6 0 1.292511 9.713875 0.624386 29 6 0 0.322124 10.497452 0.013480 30 6 0 -0.793646 10.864815 0.764929 31 6 0 -0.893424 10.438828 2.082191 32 1 0 4.016592 11.935438 6.068095 33 1 0 0.789573 12.687255 3.538343 34 1 0 0.936869 7.991209 5.321476 35 1 0 -2.205932 8.969098 4.142133 36 1 0 -2.741371 7.061548 8.974427 37 1 0 -1.041055 6.731776 10.504505 38 1 0 0.606411 5.692605 12.003105 39 1 0 3.201749 4.952283 8.642771 40 1 0 1.530550 5.976206 7.135568 41 1 0 1.968655 8.678255 2.380651 42 1 0 0.438489 10.809247 -1.017923 43 1 0 -1.584655 11.474669 0.343658 44 1 0 -0.933950 11.091981 4.832703 45 1 0 -0.231247 10.124613 6.139340 46 1 0 -0.487765 6.482624 3.622066 47 1 0 -2.262394 6.503897 3.639682 48 1 0 -1.380279 7.410333 2.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941288 0.000000 3 F 8.761821 5.442050 0.000000 4 O 4.679364 4.261927 4.816559 0.000000 5 N 5.486736 3.895945 5.647501 2.879304 0.000000 6 N 5.991462 5.207728 6.230519 3.110452 1.361768 7 N 7.678665 5.348927 5.753739 4.564333 2.200707 8 N 2.569223 5.293084 7.458448 2.797753 4.428166 9 N 9.381964 12.747243 13.233962 9.064172 10.245990 10 C 7.270994 5.867849 6.237933 4.112104 2.093910 11 C 6.636440 4.038820 5.347806 3.872709 1.351158 12 C 4.118895 3.023735 5.861531 2.437207 1.453959 13 C 4.066648 2.892562 4.902911 1.413318 2.520810 14 C 2.865236 3.021823 5.905299 2.453887 3.875511 15 C 3.734557 3.828076 5.623844 2.982880 5.096661 16 C 1.753220 4.249767 7.199071 2.957715 4.301297 17 C 1.726941 6.370198 9.580704 5.020695 5.973941 18 C 2.557610 6.386380 8.836417 4.117733 5.398411 19 C 8.220743 11.629218 12.331464 8.029366 9.245311 20 C 4.001897 7.674382 9.540219 4.795341 6.114993 21 C 4.720282 8.773534 10.905187 6.126274 7.121804 22 C 6.097756 10.001665 11.706425 7.013773 8.034247 23 C 6.793524 10.268347 11.287934 6.814555 8.075408 24 C 6.323102 9.351718 9.975110 5.647543 7.201746 25 C 5.005298 8.028440 9.031875 4.507965 6.174020 26 C 5.299672 2.384077 3.638529 2.370515 3.041506 27 C 6.463060 3.636651 2.356392 2.664038 3.696482 28 C 7.630784 4.089651 1.352401 4.052289 4.713668 29 C 7.875384 3.629383 2.360576 4.968765 5.183457 30 C 6.956837 2.352704 3.620960 4.817851 4.736671 31 C 5.637239 1.364312 4.077995 3.701245 3.700735 32 H 8.062521 6.942149 6.875779 4.832840 3.136344 33 H 6.812781 3.437926 5.180761 4.369185 2.140404 34 H 4.152170 4.801639 5.762417 0.978060 3.263757 35 H 2.854697 2.305408 6.252580 3.369330 4.137162 36 H 2.458410 7.279591 10.659548 6.083767 6.895868 37 H 4.442755 8.787770 11.436329 6.631998 7.377555 38 H 6.792281 10.865239 12.757025 8.036742 8.886449 39 H 7.147756 9.787426 9.810571 5.827189 7.520636 40 H 4.951122 7.406161 8.018402 3.652327 5.666191 41 H 6.607674 4.526859 2.592318 2.268257 3.817517 42 H 8.907269 4.516967 2.602337 6.012439 6.151880 43 H 7.392199 2.561267 4.521021 5.785880 5.460695 44 H 4.170153 2.323109 6.185302 3.374117 2.076121 45 H 3.532631 3.854334 6.798844 2.733255 2.048867 46 H 4.235163 4.669734 5.497400 2.651097 5.230562 47 H 3.475040 4.409162 6.600370 3.964404 5.997355 48 H 4.625617 3.487860 4.910294 3.385386 5.302237 6 7 8 9 10 6 N 0.000000 7 N 2.270626 0.000000 8 N 4.501517 6.504572 0.000000 9 N 9.263314 11.380648 7.655931 0.000000 10 C 1.324968 1.363696 5.806254 10.062376 0.000000 11 C 2.214172 1.325314 5.729585 11.435719 2.095108 12 C 2.451002 3.620112 3.403878 10.097223 3.491225 13 C 3.321151 4.460530 2.999589 10.062006 4.327562 14 C 4.643614 5.946795 2.488303 10.084513 5.772190 15 C 5.783759 7.005030 3.189373 10.402005 6.843825 16 C 4.757140 6.482426 1.305857 8.919490 6.035319 17 C 6.096260 8.097964 2.313730 7.779881 7.412988 18 C 5.312416 7.441521 1.386330 6.880869 6.624986 19 C 8.330091 10.502036 6.509035 1.164156 9.212274 20 C 5.705964 7.953072 2.472658 5.407167 6.940535 21 C 6.633996 8.888553 3.747516 4.842537 7.822013 22 C 7.359450 9.618741 4.895010 3.517759 8.444279 23 C 7.274868 9.506665 5.109132 2.596261 8.273045 24 C 6.435371 8.634592 4.265894 3.519100 7.439533 25 C 5.599150 7.820797 2.881657 4.844604 6.733270 26 C 4.048192 4.428113 4.462045 11.405935 4.694536 27 C 4.426433 4.564565 5.225427 11.583134 4.832986 28 C 5.512993 5.144989 6.575633 12.902644 5.681700 29 C 6.205615 5.586349 7.250274 13.992596 6.348105 30 C 5.942978 5.470935 6.726327 13.857182 6.242940 31 C 4.932470 4.909236 5.397569 12.630252 5.463984 32 H 2.103703 2.155118 6.429815 9.782201 1.081537 33 H 3.243325 2.150552 6.221544 12.375277 3.154110 34 H 3.270201 5.087244 1.954252 8.204616 4.429694 35 H 5.116712 6.167060 3.328900 10.978387 6.178417 36 H 6.966148 8.982567 3.356989 7.734670 8.265118 37 H 7.009060 9.209199 4.088598 5.644767 8.216695 38 H 8.195352 10.431557 5.852867 3.500014 9.247360 39 H 6.681942 8.779719 4.903550 3.502790 7.571384 40 H 5.172336 7.298747 2.534115 5.656678 6.287469 41 H 4.221286 4.643920 4.975531 10.783243 4.646837 42 H 7.152418 6.312784 8.322781 14.995431 7.172993 43 H 6.736692 6.127676 7.483176 14.766128 7.004484 44 H 3.278736 3.966131 4.104396 11.020947 4.132824 45 H 2.539648 4.197039 2.790995 9.265635 3.765657 46 H 5.690363 7.051180 3.015140 9.682788 6.739989 47 H 6.681298 7.987599 3.477834 10.572526 7.801079 48 H 6.127740 7.019336 4.198509 11.369312 7.047670 11 12 13 14 15 11 C 0.000000 12 C 2.538474 0.000000 13 C 3.428909 1.562988 0.000000 14 C 4.839249 2.559973 1.576561 0.000000 15 C 5.956529 3.943562 2.581888 1.543014 0.000000 16 C 5.495613 2.990848 2.542416 1.510871 2.493494 17 C 7.262425 4.824283 4.852709 3.934817 4.694614 18 C 6.737427 4.423525 4.307112 3.689462 4.369553 19 C 10.471489 9.019259 8.977434 8.952156 9.299532 20 C 7.462126 5.406465 5.321782 4.954216 5.503242 21 C 8.458862 6.461466 6.575983 6.172945 6.796044 22 C 9.344542 7.542134 7.644019 7.373053 7.914621 23 C 9.348779 7.728140 7.675826 7.572715 7.967665 24 C 8.456072 6.871780 6.635035 6.622061 6.903741 25 C 7.472630 5.669717 5.376681 5.257186 5.591324 26 C 3.364430 2.533575 1.531965 2.554490 3.018176 27 C 3.810516 3.608019 2.546941 3.642176 3.686193 28 C 4.474917 4.750457 3.823087 4.790052 4.677082 29 C 4.766639 5.111165 4.369164 5.147341 5.116645 30 C 4.411763 4.417394 3.863461 4.443554 4.656164 31 C 3.710774 3.128065 2.571925 3.144961 3.635255 32 H 3.139014 4.478390 5.250941 6.676035 7.694242 33 H 1.080529 2.873659 3.640805 4.918472 5.986396 34 H 4.443684 2.674912 1.936044 2.494860 3.099633 35 H 4.939586 2.751014 2.175058 1.092553 2.158180 36 H 8.175823 5.781128 5.910941 4.970479 5.692942 37 H 8.700702 6.621084 6.871630 6.341282 7.072392 38 H 10.182690 8.406583 8.607449 8.304112 8.891476 39 H 8.703139 7.320886 6.970026 7.094768 7.245151 40 H 6.919537 5.173814 4.654628 4.632268 4.823543 41 H 4.107883 3.851824 2.742156 3.884974 3.841845 42 H 5.597532 6.159039 5.452648 6.197344 6.078821 43 H 5.043445 5.094725 4.710408 5.115917 5.365951 44 H 2.724767 1.090506 2.194136 2.822683 4.243135 45 H 3.306442 1.090166 2.184392 2.746608 4.201415 46 H 6.151622 4.253146 2.806998 2.178615 1.092131 47 H 6.900774 4.733361 3.531566 2.177921 1.093064 48 H 5.943241 4.266423 2.848894 2.183029 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.446410 0.000000 18 C 2.240331 1.373181 0.000000 19 C 7.764797 6.629450 5.716718 0.000000 20 C 3.609913 2.541723 1.473784 4.243012 0.000000 21 C 4.741232 3.035619 2.509842 3.727015 1.406706 22 C 5.999554 4.416608 3.784438 2.458921 2.431284 23 C 6.349248 5.222350 4.284621 1.432105 2.810908 24 C 5.560916 4.957810 3.775701 2.459309 2.431328 25 C 4.174310 3.775348 2.495542 3.728325 1.405980 26 C 3.890099 6.287137 5.798685 10.349670 6.809146 27 C 4.901970 7.282838 6.601888 10.591875 7.422293 28 C 6.156772 8.575289 7.955311 11.931675 8.803925 29 C 6.608776 9.035122 8.602316 12.981931 9.601939 30 C 5.900812 8.260579 8.009678 12.795668 9.144767 31 C 4.557562 6.897691 6.654451 11.548424 7.812373 32 H 6.823036 8.020022 7.143339 9.025050 7.251394 33 H 5.772632 7.666693 7.278349 11.380769 8.150777 34 H 2.459328 4.225268 3.209966 7.142383 3.818503 35 H 2.123085 4.279429 4.347283 9.832387 5.720047 36 H 3.504701 1.079777 2.215579 6.624037 2.944578 37 H 4.849330 2.746206 2.735242 4.591111 2.165591 38 H 6.886898 5.077768 4.656979 2.680842 3.413649 39 H 6.200306 5.896556 4.644276 2.681868 3.413689 40 H 3.795285 4.048052 2.696866 4.600471 2.155018 41 H 4.923728 7.186432 6.330235 9.835194 6.964600 42 H 7.672127 10.100661 9.677943 14.000351 10.671846 43 H 6.542924 8.817214 8.707528 13.686372 9.917587 44 H 3.393920 5.164933 5.034882 9.926250 6.159571 45 H 2.577629 3.965349 3.575769 8.174437 4.520938 46 H 2.783328 4.825951 4.219037 8.617610 5.117540 47 H 2.696794 4.495066 4.407390 9.461120 5.596140 48 H 3.447936 5.727173 5.426949 10.282573 6.553594 21 22 23 24 25 21 C 0.000000 22 C 1.387789 0.000000 23 C 2.418029 1.406201 0.000000 24 C 2.794612 2.431622 1.405083 0.000000 25 C 2.419533 2.795018 2.418304 1.388978 0.000000 26 C 8.090743 9.134303 9.087118 7.969692 6.755735 27 C 8.762823 9.673841 9.427545 8.197092 7.108380 28 C 10.147692 11.059964 10.790501 9.538677 8.473265 29 C 10.909471 11.921251 11.778239 10.581028 9.434398 30 C 10.386914 11.498030 11.517632 10.414939 9.179884 31 C 9.029327 10.163211 10.242914 9.191861 7.925916 32 H 8.044384 8.501768 8.226142 7.444665 6.926599 33 H 9.171549 10.142427 10.207439 9.301062 8.237802 34 H 5.156018 6.048682 5.889375 4.761523 3.569453 35 H 6.827992 8.099903 8.429692 7.566380 6.188234 36 H 2.935342 4.260009 5.289002 5.300783 4.301855 37 H 1.084497 2.134343 3.394888 3.878887 3.407745 38 H 2.148831 1.084292 2.161655 3.413952 3.879287 39 H 3.879022 3.414219 2.160686 1.084415 2.149898 40 H 3.401333 3.878320 3.399846 2.143781 1.083319 41 H 8.322539 9.119249 8.741627 7.459335 6.471904 42 H 11.986281 12.987478 12.816039 11.598437 10.473253 43 H 11.113293 12.276668 12.379611 11.322996 10.055220 44 H 7.136112 8.296092 8.605132 7.817181 6.576783 45 H 5.475704 6.574946 6.865554 6.132280 4.939225 46 H 6.475649 7.465755 7.348880 6.189778 4.957771 47 H 6.793453 7.952833 8.114308 7.149313 5.835356 48 H 7.861136 8.967513 8.972694 7.858040 6.572947 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414933 1.389167 0.000000 29 C 2.837259 2.436720 1.388830 0.000000 30 C 2.453032 2.794260 2.386727 1.394480 0.000000 31 C 1.399325 2.384137 2.725631 2.400116 1.388020 32 H 5.660095 5.658329 6.479964 7.237075 7.239350 33 H 3.229457 3.776290 4.193457 4.175932 3.676914 34 H 3.210887 3.627953 5.015647 5.902032 5.658128 35 H 2.778788 4.058494 5.016806 5.076683 4.122354 36 H 7.340254 8.358111 9.645218 10.074175 9.254962 37 H 8.397424 9.209591 10.580888 11.229434 10.583126 38 H 10.114377 10.699516 12.087870 12.919694 12.450242 39 H 8.187038 8.230277 9.519057 10.653910 10.629281 40 H 5.932211 6.168507 7.511479 8.522095 8.359750 41 H 2.152076 1.081698 2.148056 3.409405 3.875811 42 H 3.920806 3.412323 2.150900 1.083766 2.167904 43 H 3.419112 3.877697 3.384862 2.167897 1.084014 44 H 2.758857 4.014589 4.956434 5.015585 4.076527 45 H 3.476254 4.509010 5.736311 6.162093 5.454217 46 H 3.342738 3.675034 4.753572 5.458631 5.240266 47 H 4.027752 4.748735 5.659798 5.981434 5.425775 48 H 2.688131 3.215959 3.950522 4.257809 3.867099 31 32 33 34 35 31 C 0.000000 32 H 6.498887 0.000000 33 H 3.163587 4.168756 0.000000 34 H 4.453513 5.059553 5.025346 0.000000 35 H 2.850639 7.157395 4.812723 3.496329 0.000000 36 H 7.894545 8.824491 8.582957 5.266666 5.222692 37 H 9.203228 8.505270 9.345926 5.688774 6.844145 38 H 11.099580 9.264267 10.982298 7.073680 8.968810 39 H 9.482290 7.487148 9.576198 5.039420 8.101454 40 H 7.164305 6.544643 7.650311 2.775540 5.646180 41 H 3.373454 5.329215 4.336193 3.191405 4.540329 42 H 3.394394 8.017654 4.940621 6.955408 6.083197 43 H 2.138519 8.022185 4.160930 6.578089 4.592634 44 H 2.827290 5.171603 2.681566 3.654265 2.569330 45 H 4.122823 4.618257 3.791358 2.566088 3.037010 46 H 4.264660 7.483680 6.335302 2.682052 3.066777 47 H 4.447869 8.650115 6.896281 3.908428 2.516518 48 H 3.083906 7.940406 5.817870 3.772998 2.478476 36 37 38 39 40 36 H 0.000000 37 H 2.311052 0.000000 38 H 4.717472 2.457605 0.000000 39 H 6.315035 4.963269 4.309954 0.000000 40 H 4.775843 4.305087 4.962598 2.472445 0.000000 41 H 8.262927 8.879422 10.166683 7.390368 5.486551 42 H 11.135700 12.311830 13.991261 11.630505 9.540980 43 H 9.762367 11.226457 13.197566 11.589929 9.277265 44 H 6.055166 7.154872 9.107175 8.325654 6.127651 45 H 4.870401 5.587647 7.397845 6.693700 4.615808 46 H 5.836237 6.909137 8.489003 6.415757 4.083473 47 H 5.385155 6.976345 8.878912 7.569364 5.185181 48 H 6.721874 8.138894 9.954753 8.123801 5.739805 41 42 43 44 45 41 H 0.000000 42 H 4.293348 0.000000 43 H 4.959363 2.527806 0.000000 44 H 4.501527 6.016091 4.552076 0.000000 45 H 4.589037 7.221058 6.102810 1.771127 0.000000 46 H 3.520782 6.411483 6.072202 4.786533 4.434699 47 H 4.920850 6.893772 6.002639 4.923269 4.845971 48 H 3.580978 5.152656 4.559982 4.434716 4.760509 46 47 48 46 H 0.000000 47 H 1.774844 0.000000 48 H 1.774294 1.770304 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): 0.2270610 0.0712604 0.0647991 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 3103.1645861127 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.33D-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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2382 2272. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3063 2490. Error on total polarization charges = 0.02023 SCF Done: E(RB3LYP) = -1795.86828211 A.U. after 14 cycles NFock= 14 Conv=0.99D-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 0.11049408D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2382 2272. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3063 2490. 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 3 was old state 6 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 20 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 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 130 NMult 120 NNew 10 Iteration 7 Dimension 134 NMult 130 NNew 4 *********************************************************************** 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 -1.8072 1.1097 -1.5581 6.9252 0.6873 2 -0.3750 0.2386 -0.3200 0.3000 0.0329 3 -0.0892 -0.2805 0.7732 0.6844 0.0754 4 -0.0260 -0.3745 0.5922 0.4916 0.0572 5 0.2126 -0.2169 0.3589 0.2210 0.0260 6 0.1959 -0.3493 0.7500 0.7228 0.0885 7 0.1302 -0.0337 -0.0797 0.0244 0.0030 8 -0.1332 0.1399 -0.0192 0.0377 0.0047 9 0.3833 -0.2519 0.1339 0.2283 0.0288 10 -0.0104 -0.0881 -0.1114 0.0203 0.0026 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2692 -0.1648 0.2315 0.1532 0.6861 2 0.0619 -0.0391 0.0527 0.0081 0.0330 3 0.0153 0.0464 -0.1279 0.0187 0.0756 4 0.0053 0.0657 -0.1043 0.0152 0.0581 5 -0.0374 0.0382 -0.0634 0.0069 0.0260 6 -0.0364 0.0643 -0.1386 0.0247 0.0895 7 -0.0236 0.0059 0.0153 0.0008 0.0030 8 0.0249 -0.0266 0.0037 0.0013 0.0048 9 -0.0724 0.0480 -0.0252 0.0082 0.0288 10 0.0017 0.0164 0.0214 0.0007 0.0026 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4871 4.3739 -3.1944 2 1.2047 0.9056 -0.7917 3 -2.5152 -0.4739 -0.4229 4 -2.5611 -0.7453 -0.3527 5 -1.3840 -0.7242 0.4261 6 -2.6638 -0.3983 0.6311 7 0.0469 -0.8701 0.0988 8 0.3067 0.3719 -0.4346 9 -1.3320 -1.3959 0.6011 10 0.0081 -0.4941 -0.2413 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0485 -4.0402 7.6290 3.0146 4.8547 0.0535 2 0.0284 -0.9705 1.6711 0.6879 1.1232 0.0211 3 -0.3000 1.3815 -3.1437 0.3916 0.1036 -1.2128 4 -0.6829 1.9533 -1.3823 0.4341 -0.0272 -0.9690 5 -0.1244 0.9936 -1.8264 -0.3391 -0.7449 -0.2328 6 -0.0863 2.0235 -2.4198 -0.5471 -0.4646 -1.7421 7 -0.1660 -0.1853 -0.9946 0.0985 -0.8072 1.1652 8 0.1032 -0.9226 -0.2112 0.2995 0.1678 -0.1138 9 -0.3001 1.2051 -0.4918 -0.8084 -1.2601 0.4011 10 0.0679 0.3981 0.0367 0.2422 -0.2713 0.8267 <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 89.2261 127.6239 -137.9735 26.2922 89.68 2 6.5254 -4.5892 -13.0740 -3.7126 90.97 3 -48.7819 100.4138 -79.5024 -9.2902 91.05 4 -112.6785 128.1091 -119.8308 -34.8001 94.46 5 -9.4818 23.9808 -26.2559 -3.9190 91.25 6 -14.1802 -6.0483 -42.3088 -20.8458 92.14 7 5.0750 -54.7985 31.6575 -6.0220 100.78 8 -11.2036 3.8724 -7.3716 -4.9010 99.43 9 -2.4252 59.5902 -3.9277 17.7458 85.53 10 -6.7472 -16.5353 -25.8678 -16.3834 153.21 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 7012.4364 -3432.5012 -3519.7453 20.0633 2 319.5019 -152.8046 -179.1424 -4.1484 3 -158.6996 -93.9910 231.2141 -7.1588 4 -47.0327 -197.3697 147.7004 -32.2340 5 208.0576 -111.0613 -108.1399 -3.7145 6 369.0852 -98.3726 -334.6800 -21.3225 7 -4.3138 -20.7065 5.5690 -6.4838 8 28.8975 -36.7990 -5.8861 -4.5959 9 361.0540 -248.6599 -56.9384 18.4852 10 0.0594 -30.7933 -18.9989 -16.5776 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4865 -0.1829 -0.3608 1.0301 0.6867 2 -0.0232 -0.0093 -0.0169 0.0494 0.0329 3 -0.0014 -0.0130 -0.0989 0.1133 0.0755 4 -0.0001 -0.0246 -0.0617 0.0865 0.0577 5 -0.0079 -0.0083 -0.0228 0.0390 0.0260 6 -0.0071 -0.0225 -0.1039 0.1335 0.0890 7 -0.0031 -0.0002 -0.0012 0.0045 0.0030 8 -0.0033 -0.0037 -0.0001 0.0071 0.0047 9 -0.0277 -0.0121 -0.0034 0.0432 0.0288 10 0.0000 -0.0014 -0.0024 0.0039 0.0026 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0510 eV 306.05 nm f=0.6873 =0.000 113 -> 114 0.69896 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.71940888 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 4.4792 eV 276.80 nm f=0.0329 =0.000 112 -> 114 0.68831 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4998 eV 275.53 nm f=0.0754 =0.000 109 -> 114 0.35968 112 -> 114 -0.12700 113 -> 115 0.53547 113 -> 116 -0.14208 113 -> 117 -0.18324 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7530 eV 260.85 nm f=0.0572 =0.000 109 -> 114 -0.39921 113 -> 115 0.41772 113 -> 116 0.12794 113 -> 117 0.33412 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7935 eV 258.65 nm f=0.0260 =0.000 111 -> 114 0.69801 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9993 eV 248.00 nm f=0.0885 =0.000 106 -> 114 -0.13095 110 -> 114 0.43928 110 -> 118 0.15174 112 -> 115 -0.32009 112 -> 116 -0.26422 113 -> 116 0.23525 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0222 eV 246.87 nm f=0.0030 =0.000 106 -> 114 -0.11710 110 -> 114 0.50048 110 -> 118 -0.15257 112 -> 115 0.22876 112 -> 116 0.27953 113 -> 116 -0.23682 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1019 eV 243.02 nm f=0.0047 =0.000 112 -> 115 0.37495 113 -> 116 0.55297 113 -> 117 -0.11177 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1419 eV 241.13 nm f=0.0288 =0.000 103 -> 114 0.14064 106 -> 114 0.53746 106 -> 115 0.12754 107 -> 114 0.22913 109 -> 114 -0.14986 110 -> 114 0.17996 113 -> 117 -0.15585 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1991 eV 238.47 nm f=0.0026 =0.000 107 -> 114 0.10547 110 -> 118 -0.15310 111 -> 115 0.13384 112 -> 115 -0.36510 112 -> 116 0.43322 112 -> 117 -0.14401 113 -> 116 0.11273 113 -> 117 -0.17621 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90561 -24.71097 -24.70370 -19.13425 -14.41171 Alpha occ. eigenvalues -- -14.34863 -14.34083 -14.32845 -14.31789 -10.27745 Alpha occ. eigenvalues -- -10.27381 -10.27161 -10.26383 -10.24730 -10.23685 Alpha occ. eigenvalues -- -10.23200 -10.23084 -10.22986 -10.22685 -10.22293 Alpha occ. eigenvalues -- -10.21862 -10.21491 -10.21468 -10.20798 -10.20739 Alpha occ. eigenvalues -- -10.20323 -10.20130 -10.20103 -10.19818 -10.19814 Alpha occ. eigenvalues -- -10.17415 -7.99066 -5.95338 -5.94980 -5.94714 Alpha occ. eigenvalues -- -1.24684 -1.24157 -1.09016 -1.04945 -0.99175 Alpha occ. eigenvalues -- -0.92629 -0.91762 -0.89115 -0.89053 -0.85680 Alpha occ. eigenvalues -- -0.83615 -0.82226 -0.81194 -0.78929 -0.77772 Alpha occ. eigenvalues -- -0.77072 -0.75300 -0.74262 -0.68695 -0.67309 Alpha occ. eigenvalues -- -0.65742 -0.64817 -0.64026 -0.63767 -0.62050 Alpha occ. eigenvalues -- -0.60816 -0.60382 -0.57475 -0.57306 -0.55984 Alpha occ. eigenvalues -- -0.55324 -0.54936 -0.53508 -0.52983 -0.51096 Alpha occ. eigenvalues -- -0.50303 -0.49529 -0.49280 -0.48493 -0.48283 Alpha occ. eigenvalues -- -0.47442 -0.47180 -0.46272 -0.45725 -0.45523 Alpha occ. eigenvalues -- -0.44882 -0.44582 -0.44438 -0.44108 -0.43554 Alpha occ. eigenvalues -- -0.42990 -0.42032 -0.41548 -0.41447 -0.40340 Alpha occ. eigenvalues -- -0.39725 -0.39127 -0.39092 -0.38440 -0.38079 Alpha occ. eigenvalues -- -0.37611 -0.37319 -0.36552 -0.36468 -0.35541 Alpha occ. eigenvalues -- -0.34999 -0.34746 -0.31454 -0.31172 -0.30337 Alpha occ. eigenvalues -- -0.30039 -0.29878 -0.29689 -0.28454 -0.28051 Alpha occ. eigenvalues -- -0.27402 -0.26006 -0.24520 Alpha virt. eigenvalues -- -0.08256 -0.05342 -0.04307 -0.03567 -0.02518 Alpha virt. eigenvalues -- -0.01804 -0.01637 -0.00976 -0.00149 0.00262 Alpha virt. eigenvalues -- 0.00585 0.00667 0.00901 0.01041 0.01287 Alpha virt. eigenvalues -- 0.02000 0.02229 0.02288 0.02493 0.02615 Alpha virt. eigenvalues -- 0.02883 0.03351 0.03973 0.04127 0.04404 Alpha virt. eigenvalues -- 0.04919 0.05039 0.05290 0.05435 0.06042 Alpha virt. eigenvalues -- 0.06061 0.06330 0.06913 0.07070 0.07189 Alpha virt. eigenvalues -- 0.07598 0.07812 0.08004 0.08245 0.08612 Alpha virt. eigenvalues -- 0.08864 0.09071 0.09623 0.09684 0.09848 Alpha virt. eigenvalues -- 0.10092 0.10267 0.10405 0.10593 0.10759 Alpha virt. eigenvalues -- 0.10993 0.11381 0.11516 0.11787 0.11959 Alpha virt. eigenvalues -- 0.12016 0.12268 0.12376 0.12486 0.12599 Alpha virt. eigenvalues -- 0.12723 0.13010 0.13067 0.13154 0.13401 Alpha virt. eigenvalues -- 0.13723 0.13919 0.14046 0.14257 0.14588 Alpha virt. eigenvalues -- 0.14755 0.14816 0.15169 0.15318 0.15487 Alpha virt. eigenvalues -- 0.15685 0.15891 0.15955 0.16293 0.16599 Alpha virt. eigenvalues -- 0.16898 0.16956 0.17032 0.17359 0.17701 Alpha virt. eigenvalues -- 0.17868 0.18202 0.18342 0.18466 0.18623 Alpha virt. eigenvalues -- 0.18780 0.19071 0.19410 0.19563 0.19932 Alpha virt. eigenvalues -- 0.20241 0.20307 0.20426 0.20760 0.20886 Alpha virt. eigenvalues -- 0.21456 0.21503 0.21904 0.22096 0.22226 Alpha virt. eigenvalues -- 0.22591 0.22679 0.22877 0.23190 0.23297 Alpha virt. eigenvalues -- 0.23765 0.24016 0.24106 0.24333 0.24512 Alpha virt. eigenvalues -- 0.24541 0.24719 0.25055 0.25104 0.25594 Alpha virt. eigenvalues -- 0.25759 0.25793 0.25901 0.26259 0.26338 Alpha virt. eigenvalues -- 0.26602 0.26758 0.27029 0.27141 0.27296 Alpha virt. eigenvalues -- 0.27547 0.27600 0.27819 0.28194 0.28266 Alpha virt. eigenvalues -- 0.28534 0.28903 0.29025 0.29121 0.29415 Alpha virt. eigenvalues -- 0.29799 0.29902 0.30074 0.30535 0.30720 Alpha virt. eigenvalues -- 0.30841 0.31138 0.31258 0.31565 0.32001 Alpha virt. eigenvalues -- 0.32322 0.32751 0.33052 0.33092 0.33236 Alpha virt. eigenvalues -- 0.33437 0.33917 0.34038 0.34416 0.34575 Alpha virt. eigenvalues -- 0.35130 0.35170 0.35616 0.35764 0.36151 Alpha virt. eigenvalues -- 0.36576 0.37243 0.37348 0.37700 0.37908 Alpha virt. eigenvalues -- 0.38194 0.38334 0.38808 0.39112 0.39553 Alpha virt. eigenvalues -- 0.39756 0.39947 0.40427 0.40647 0.40743 Alpha virt. eigenvalues -- 0.40884 0.41072 0.41520 0.41889 0.42170 Alpha virt. eigenvalues -- 0.42768 0.42890 0.43216 0.43540 0.44040 Alpha virt. eigenvalues -- 0.44353 0.44443 0.44666 0.45202 0.45582 Alpha virt. eigenvalues -- 0.45800 0.46111 0.46394 0.46518 0.47004 Alpha virt. eigenvalues -- 0.47206 0.47370 0.47769 0.48210 0.48467 Alpha virt. eigenvalues -- 0.48901 0.48951 0.49226 0.49795 0.50354 Alpha virt. eigenvalues -- 0.50502 0.50752 0.50886 0.51074 0.51727 Alpha virt. eigenvalues -- 0.52352 0.52702 0.52885 0.53413 0.53999 Alpha virt. eigenvalues -- 0.54359 0.54569 0.54874 0.55287 0.55547 Alpha virt. eigenvalues -- 0.55666 0.55778 0.56832 0.56971 0.57182 Alpha virt. eigenvalues -- 0.57568 0.58450 0.58515 0.58695 0.59028 Alpha virt. eigenvalues -- 0.59257 0.59633 0.59755 0.60278 0.60779 Alpha virt. eigenvalues -- 0.61027 0.61206 0.61594 0.62046 0.62477 Alpha virt. eigenvalues -- 0.62730 0.62855 0.63481 0.63822 0.63929 Alpha virt. eigenvalues -- 0.64236 0.64692 0.64954 0.65275 0.65723 Alpha virt. eigenvalues -- 0.66026 0.66163 0.66477 0.66688 0.67064 Alpha virt. eigenvalues -- 0.67360 0.67837 0.68152 0.68361 0.68638 Alpha virt. eigenvalues -- 0.68813 0.69517 0.69741 0.70028 0.70777 Alpha virt. eigenvalues -- 0.71001 0.71668 0.71768 0.72172 0.72722 Alpha virt. eigenvalues -- 0.72918 0.73040 0.73167 0.73533 0.73702 Alpha virt. eigenvalues -- 0.74032 0.74268 0.74679 0.75149 0.75563 Alpha virt. eigenvalues -- 0.75786 0.75994 0.76503 0.76853 0.77088 Alpha virt. eigenvalues -- 0.77225 0.77490 0.77823 0.78200 0.78508 Alpha virt. eigenvalues -- 0.78752 0.79161 0.79733 0.80130 0.80302 Alpha virt. eigenvalues -- 0.80568 0.81075 0.81281 0.81597 0.81831 Alpha virt. eigenvalues -- 0.82315 0.82429 0.82792 0.83110 0.83331 Alpha virt. eigenvalues -- 0.83951 0.84427 0.84796 0.84984 0.85923 Alpha virt. eigenvalues -- 0.85984 0.86364 0.86840 0.86856 0.87245 Alpha virt. eigenvalues -- 0.87640 0.87932 0.88114 0.88153 0.88790 Alpha virt. eigenvalues -- 0.88990 0.89193 0.89415 0.89715 0.90182 Alpha virt. eigenvalues -- 0.90295 0.90808 0.91388 0.91762 0.92016 Alpha virt. eigenvalues -- 0.92280 0.92606 0.92814 0.93474 0.93649 Alpha virt. eigenvalues -- 0.93942 0.94260 0.94539 0.95142 0.95198 Alpha virt. eigenvalues -- 0.95638 0.95925 0.96557 0.96823 0.97092 Alpha virt. eigenvalues -- 0.97654 0.98010 0.98428 0.98860 0.99034 Alpha virt. eigenvalues -- 0.99261 0.99590 0.99792 1.00574 1.01199 Alpha virt. eigenvalues -- 1.01439 1.01750 1.01960 1.02588 1.02996 Alpha virt. eigenvalues -- 1.03289 1.03901 1.04312 1.04674 1.04888 Alpha virt. eigenvalues -- 1.05501 1.05944 1.06477 1.06978 1.07309 Alpha virt. eigenvalues -- 1.07749 1.08531 1.08974 1.09123 1.09806 Alpha virt. eigenvalues -- 1.09956 1.10558 1.10873 1.11145 1.11591 Alpha virt. eigenvalues -- 1.12421 1.13327 1.14211 1.14543 1.15297 Alpha virt. eigenvalues -- 1.15540 1.16210 1.16457 1.17220 1.17393 Alpha virt. eigenvalues -- 1.17858 1.18208 1.19096 1.19173 1.19711 Alpha virt. eigenvalues -- 1.20134 1.20441 1.21574 1.22004 1.22224 Alpha virt. eigenvalues -- 1.22640 1.23398 1.23884 1.24675 1.24794 Alpha virt. eigenvalues -- 1.25536 1.25843 1.26293 1.26715 1.27283 Alpha virt. eigenvalues -- 1.28297 1.28938 1.29207 1.29936 1.30211 Alpha virt. eigenvalues -- 1.30999 1.31712 1.32311 1.32909 1.33072 Alpha virt. eigenvalues -- 1.33539 1.34266 1.34358 1.35435 1.35894 Alpha virt. eigenvalues -- 1.36163 1.37587 1.37894 1.38462 1.38860 Alpha virt. eigenvalues -- 1.39363 1.40318 1.40637 1.41216 1.41405 Alpha virt. eigenvalues -- 1.42006 1.42749 1.42882 1.43193 1.43542 Alpha virt. eigenvalues -- 1.44286 1.44482 1.44712 1.45432 1.46475 Alpha virt. eigenvalues -- 1.46853 1.47230 1.48090 1.48465 1.49246 Alpha virt. eigenvalues -- 1.49490 1.50586 1.50801 1.51254 1.51737 Alpha virt. eigenvalues -- 1.52183 1.52393 1.53330 1.54902 1.55257 Alpha virt. eigenvalues -- 1.56095 1.56429 1.56499 1.57420 1.58115 Alpha virt. eigenvalues -- 1.59339 1.59748 1.60035 1.61063 1.62539 Alpha virt. eigenvalues -- 1.63203 1.63910 1.65819 1.66238 1.66382 Alpha virt. eigenvalues -- 1.67061 1.67523 1.67979 1.69836 1.70288 Alpha virt. eigenvalues -- 1.70483 1.71800 1.71966 1.72791 1.73140 Alpha virt. eigenvalues -- 1.75132 1.75622 1.76572 1.76715 1.78398 Alpha virt. eigenvalues -- 1.78690 1.79016 1.79291 1.80761 1.81187 Alpha virt. eigenvalues -- 1.82847 1.83397 1.84226 1.84851 1.85950 Alpha virt. eigenvalues -- 1.86304 1.87147 1.87686 1.88178 1.89025 Alpha virt. eigenvalues -- 1.89412 1.89924 1.91998 1.93197 1.94497 Alpha virt. eigenvalues -- 1.95359 1.95830 1.97295 1.98287 1.98657 Alpha virt. eigenvalues -- 1.98890 2.00216 2.01015 2.01629 2.03237 Alpha virt. eigenvalues -- 2.03686 2.04040 2.04913 2.05307 2.05965 Alpha virt. eigenvalues -- 2.06886 2.07314 2.08279 2.08921 2.09617 Alpha virt. eigenvalues -- 2.10428 2.11728 2.13129 2.14349 2.15252 Alpha virt. eigenvalues -- 2.15784 2.16852 2.17392 2.18072 2.18901 Alpha virt. eigenvalues -- 2.20214 2.22496 2.23698 2.24572 2.25693 Alpha virt. eigenvalues -- 2.26745 2.28006 2.29026 2.29471 2.29939 Alpha virt. eigenvalues -- 2.31709 2.32916 2.34186 2.35350 2.35666 Alpha virt. eigenvalues -- 2.36710 2.37730 2.38775 2.39811 2.40517 Alpha virt. eigenvalues -- 2.41710 2.43611 2.44444 2.44494 2.45708 Alpha virt. eigenvalues -- 2.46765 2.47912 2.48673 2.49762 2.51704 Alpha virt. eigenvalues -- 2.52054 2.52956 2.53253 2.54351 2.54564 Alpha virt. eigenvalues -- 2.56198 2.57452 2.59290 2.59862 2.61034 Alpha virt. eigenvalues -- 2.62117 2.63659 2.64818 2.65470 2.66256 Alpha virt. eigenvalues -- 2.67284 2.69491 2.70360 2.72806 2.74411 Alpha virt. eigenvalues -- 2.75537 2.76648 2.79106 2.80537 2.81733 Alpha virt. eigenvalues -- 2.82744 2.83292 2.86779 2.86992 2.87412 Alpha virt. eigenvalues -- 2.87672 2.88172 2.88974 2.89815 2.90474 Alpha virt. eigenvalues -- 2.91625 2.92227 2.92456 2.94009 2.94195 Alpha virt. eigenvalues -- 2.94618 2.94958 2.95572 2.96661 2.96892 Alpha virt. eigenvalues -- 2.99322 2.99973 3.01924 3.02167 3.02599 Alpha virt. eigenvalues -- 3.05378 3.05901 3.07211 3.08070 3.09578 Alpha virt. eigenvalues -- 3.09890 3.10592 3.11853 3.12125 3.13157 Alpha virt. eigenvalues -- 3.13434 3.14496 3.15526 3.16711 3.16867 Alpha virt. eigenvalues -- 3.16972 3.18196 3.19778 3.20979 3.22370 Alpha virt. eigenvalues -- 3.23280 3.24077 3.25834 3.26050 3.27088 Alpha virt. eigenvalues -- 3.27813 3.28687 3.29034 3.30082 3.30193 Alpha virt. eigenvalues -- 3.31290 3.32168 3.32497 3.33861 3.34164 Alpha virt. eigenvalues -- 3.34870 3.35291 3.35951 3.37023 3.38549 Alpha virt. eigenvalues -- 3.38662 3.38914 3.39691 3.40235 3.40880 Alpha virt. eigenvalues -- 3.41428 3.41568 3.42215 3.42953 3.43541 Alpha virt. eigenvalues -- 3.43765 3.44345 3.44995 3.45818 3.46392 Alpha virt. eigenvalues -- 3.46789 3.47107 3.47523 3.48155 3.48557 Alpha virt. eigenvalues -- 3.49293 3.50776 3.51016 3.51473 3.52429 Alpha virt. eigenvalues -- 3.52726 3.53787 3.54981 3.55258 3.55724 Alpha virt. eigenvalues -- 3.56625 3.56936 3.57796 3.58101 3.58467 Alpha virt. eigenvalues -- 3.59435 3.59611 3.60177 3.60502 3.60770 Alpha virt. eigenvalues -- 3.62185 3.62602 3.63094 3.63644 3.64373 Alpha virt. eigenvalues -- 3.64503 3.64869 3.65350 3.66319 3.66607 Alpha virt. eigenvalues -- 3.67380 3.67789 3.68271 3.68610 3.69573 Alpha virt. eigenvalues -- 3.70327 3.70591 3.71060 3.71354 3.73126 Alpha virt. eigenvalues -- 3.73137 3.74599 3.75417 3.75755 3.76597 Alpha virt. eigenvalues -- 3.76730 3.77475 3.78057 3.78823 3.79634 Alpha virt. eigenvalues -- 3.80493 3.81379 3.82394 3.82644 3.83700 Alpha virt. eigenvalues -- 3.84473 3.85804 3.86301 3.87012 3.87441 Alpha virt. eigenvalues -- 3.88250 3.88690 3.90371 3.90929 3.91826 Alpha virt. eigenvalues -- 3.92127 3.93716 3.96219 3.96607 3.97189 Alpha virt. eigenvalues -- 3.99256 4.00148 4.00429 4.01233 4.02690 Alpha virt. eigenvalues -- 4.03977 4.04613 4.05894 4.05998 4.06535 Alpha virt. eigenvalues -- 4.06900 4.07242 4.08269 4.09492 4.10414 Alpha virt. eigenvalues -- 4.11437 4.12556 4.14947 4.15437 4.15535 Alpha virt. eigenvalues -- 4.17837 4.19137 4.19389 4.20581 4.22538 Alpha virt. eigenvalues -- 4.24200 4.24365 4.28112 4.30742 4.31297 Alpha virt. eigenvalues -- 4.35232 4.38250 4.39539 4.42638 4.48527 Alpha virt. eigenvalues -- 4.49438 4.50816 4.53266 4.55902 4.57398 Alpha virt. eigenvalues -- 4.62972 4.66902 4.67843 4.74041 4.79355 Alpha virt. eigenvalues -- 4.80030 4.80495 4.80781 4.82844 4.85439 Alpha virt. eigenvalues -- 4.87550 4.95201 4.98248 5.00952 5.01610 Alpha virt. eigenvalues -- 5.04599 5.04781 5.06988 5.09111 5.10401 Alpha virt. eigenvalues -- 5.10928 5.11849 5.14415 5.16245 5.17815 Alpha virt. eigenvalues -- 5.20295 5.21614 5.25466 5.26666 5.27436 Alpha virt. eigenvalues -- 5.30844 5.33823 5.35906 5.40072 5.45577 Alpha virt. eigenvalues -- 5.51468 5.53021 5.58786 5.61446 5.67331 Alpha virt. eigenvalues -- 5.73635 5.77046 5.93584 5.94648 6.35732 Alpha virt. eigenvalues -- 6.43357 6.50357 6.61694 6.76257 6.82796 Alpha virt. eigenvalues -- 6.99224 7.11997 7.15931 7.27542 7.51527 Alpha virt. eigenvalues -- 8.15332 8.25712 8.26337 8.27131 8.29156 Alpha virt. eigenvalues -- 8.29998 8.34790 8.35391 8.35568 8.37283 Alpha virt. eigenvalues -- 8.39785 8.41014 8.41957 8.42909 8.43317 Alpha virt. eigenvalues -- 8.46369 8.48865 8.49105 8.49962 8.50983 Alpha virt. eigenvalues -- 8.51795 8.52409 8.53282 8.54702 8.55155 Alpha virt. eigenvalues -- 8.56213 8.57425 8.58031 8.59247 8.61675 Alpha virt. eigenvalues -- 8.65729 8.66391 8.66987 8.68900 8.69187 Alpha virt. eigenvalues -- 8.70446 8.70682 8.73414 8.75090 8.75971 Alpha virt. eigenvalues -- 8.76361 8.77850 8.78410 8.80539 8.83422 Alpha virt. eigenvalues -- 8.83732 8.85497 8.87344 8.89497 8.90126 Alpha virt. eigenvalues -- 8.94172 8.97059 9.07447 9.14390 9.18597 Alpha virt. eigenvalues -- 9.20582 9.24571 9.27558 9.49804 9.57642 Alpha virt. eigenvalues -- 9.75201 9.79769 17.34557 17.73556 17.84962 Alpha virt. eigenvalues -- 23.70869 23.72719 23.86160 23.89928 23.97470 Alpha virt. eigenvalues -- 23.99873 24.01531 24.02079 24.03057 24.05209 Alpha virt. eigenvalues -- 24.06127 24.06581 24.08200 24.10017 24.13544 Alpha virt. eigenvalues -- 24.16062 24.17076 24.18971 24.19516 24.24167 Alpha virt. eigenvalues -- 24.24611 24.27999 35.61014 35.61909 35.72484 Alpha virt. eigenvalues -- 35.74707 35.86768 50.17337 66.86461 66.90530 Alpha virt. eigenvalues -- 189.37475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.466107 -0.006198 0.000006 0.014677 -0.011653 -0.004603 2 F -0.006198 9.275568 0.000162 -0.003893 -0.001481 -0.001878 3 F 0.000006 0.000162 9.355224 0.002822 0.000617 0.000088 4 O 0.014677 -0.003893 0.002822 8.399033 0.037862 -0.022380 5 N -0.011653 -0.001481 0.000617 0.037862 6.695630 -0.216526 6 N -0.004603 -0.001878 0.000088 -0.022380 -0.216526 7.484511 7 N 0.000212 -0.000061 0.000704 -0.004845 0.034650 -0.029845 8 N -0.172786 0.000009 -0.000022 0.022603 -0.009742 0.006254 9 N 0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003933 -0.002514 0.000838 0.015279 -0.014480 0.284288 11 C -0.006516 -0.009347 -0.009260 -0.023177 0.360015 -0.146807 12 C 0.179271 -0.075263 -0.000601 -0.081064 -0.392437 -0.108751 13 C 0.098606 -0.139612 -0.031930 0.238280 -0.100261 0.000279 14 C 0.170944 -0.031492 0.002640 -0.114969 -0.005585 -0.031384 15 C -0.065292 -0.026995 -0.003637 0.117566 -0.004008 -0.002409 16 C -1.282262 0.029085 0.000057 -0.031443 0.009312 0.001752 17 C -2.806898 -0.001919 -0.000003 -0.053220 0.002297 0.020358 18 C 2.387662 0.005046 0.000009 -0.022948 0.000267 -0.018433 19 C -0.014333 0.000000 0.000000 -0.000135 -0.000168 0.000268 20 C 0.272220 -0.000044 -0.000002 0.013447 0.001017 -0.000695 21 C -0.215977 -0.000013 0.000000 0.000871 -0.000282 0.001948 22 C -0.024026 -0.000002 0.000000 0.002682 -0.000193 0.000265 23 C -0.033383 -0.000001 0.000000 0.001121 -0.000696 0.000784 24 C -0.050158 -0.000004 0.000002 -0.008042 0.000714 -0.000365 25 C 0.274248 0.000051 -0.000002 0.018568 -0.000778 -0.006661 26 C -0.019090 0.002700 -0.062111 -0.034214 0.066380 0.089214 27 C 0.037165 0.033486 -0.025091 -0.041430 0.156769 0.042648 28 C 0.017220 0.002845 0.263458 0.065978 0.036622 -0.011222 29 C -0.004789 0.082620 -0.171449 0.029754 0.032485 0.011384 30 C -0.028343 0.039662 0.024434 -0.016285 0.029782 -0.008849 31 C -0.094654 0.156394 0.023367 -0.047432 0.093839 0.000065 32 H 0.000300 -0.000067 -0.000021 0.001106 0.011373 -0.027935 33 H -0.000218 0.004096 -0.000849 -0.001021 -0.041523 -0.000278 34 H 0.000407 -0.002182 0.000741 0.079478 -0.080495 0.111531 35 H -0.152295 0.021128 0.000159 -0.015865 -0.001908 -0.008180 36 H -0.191760 -0.000036 0.000000 -0.000241 -0.000613 0.000505 37 H 0.010787 0.000003 0.000000 -0.000111 0.000158 -0.000144 38 H 0.000440 0.000000 0.000000 0.000023 0.000006 0.000006 39 H 0.000018 0.000000 0.000000 -0.000221 -0.000066 0.000338 40 H 0.004912 0.000041 -0.000012 0.002576 0.003865 -0.008411 41 H -0.000232 -0.001625 -0.021954 -0.001285 0.010713 -0.015317 42 H 0.000026 -0.001496 -0.012688 -0.000394 0.000036 -0.000145 43 H 0.000910 -0.022594 -0.001677 0.000122 -0.001679 0.000183 44 H 0.000490 0.000253 -0.000087 0.002977 0.024433 -0.019970 45 H -0.066404 -0.002982 0.000028 0.002588 -0.091860 0.045259 46 H -0.008885 -0.001286 0.000762 -0.014334 -0.001962 0.001701 47 H 0.006769 0.000488 -0.000209 -0.000393 -0.000372 0.000490 48 H 0.005791 0.003010 -0.001265 0.004291 0.001121 -0.001673 7 8 9 10 11 12 1 S 0.000212 -0.172786 0.000045 0.003933 -0.006516 0.179271 2 F -0.000061 0.000009 0.000000 -0.002514 -0.009347 -0.075263 3 F 0.000704 -0.000022 0.000000 0.000838 -0.009260 -0.000601 4 O -0.004845 0.022603 0.000000 0.015279 -0.023177 -0.081064 5 N 0.034650 -0.009742 0.000000 -0.014480 0.360015 -0.392437 6 N -0.029845 0.006254 0.000000 0.284288 -0.146807 -0.108751 7 N 6.993186 -0.000231 0.000000 0.285940 0.120437 0.073923 8 N -0.000231 7.071808 0.000017 0.001440 0.001940 0.165164 9 N 0.000000 0.000017 6.956088 0.000000 0.000000 -0.000001 10 C 0.285940 0.001440 0.000000 4.975472 -0.200696 -0.083096 11 C 0.120437 0.001940 0.000000 -0.200696 5.977717 -0.910072 12 C 0.073923 0.165164 -0.000001 -0.083096 -0.910072 11.819916 13 C 0.004156 -0.005890 -0.000004 0.001021 0.153766 -1.785456 14 C 0.009597 -0.266905 0.000017 -0.026664 -0.050240 0.654348 15 C 0.001338 0.080036 0.000000 0.003240 -0.022409 -0.101448 16 C 0.003671 0.487031 -0.000126 -0.014263 0.010088 0.054223 17 C -0.000553 0.113917 -0.000075 -0.002845 0.007591 -0.097091 18 C 0.000796 -0.244241 -0.003313 0.001297 -0.014367 -0.076247 19 C -0.000003 0.000160 -0.162095 -0.000123 0.000063 0.000612 20 C 0.000113 -0.209025 0.022207 -0.000928 -0.000078 0.004561 21 C -0.000061 -0.073187 0.002264 -0.000569 0.000608 -0.008688 22 C -0.000005 -0.024907 -0.043192 -0.000099 0.000177 0.002797 23 C -0.000004 0.019115 0.542057 -0.000159 0.000057 0.004356 24 C -0.000043 0.056115 -0.025629 -0.000294 0.000976 -0.002504 25 C -0.000023 0.113903 0.005170 0.001967 -0.000363 0.036964 26 C -0.014561 0.036404 -0.000002 0.055062 0.155574 -1.480786 27 C -0.012295 -0.017824 0.000000 0.030405 0.027741 -1.196077 28 C 0.014776 -0.001910 0.000000 0.011587 -0.113415 0.262604 29 C -0.007042 0.000522 0.000000 0.002361 0.054964 -0.253427 30 C 0.001083 -0.004713 0.000000 -0.004567 0.006512 -0.408034 31 C -0.006667 0.001400 0.000000 -0.003872 0.023362 -0.714351 32 H -0.021190 0.000140 0.000000 0.410595 -0.025007 0.036439 33 H -0.000827 -0.000105 0.000000 -0.019331 0.350970 0.123167 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-0.002982 -0.001286 0.000488 0.003010 3 F -0.001677 -0.000087 0.000028 0.000762 -0.000209 -0.001265 4 O 0.000122 0.002977 0.002588 -0.014334 -0.000393 0.004291 5 N -0.001679 0.024433 -0.091860 -0.001962 -0.000372 0.001121 6 N 0.000183 -0.019970 0.045259 0.001701 0.000490 -0.001673 7 N 0.000133 -0.004820 0.004714 -0.000081 0.000057 0.000191 8 N -0.000090 0.014486 -0.036772 -0.007851 0.008724 0.004792 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000190 0.006714 -0.032088 -0.001396 0.000360 0.000840 11 C 0.000999 0.039809 0.011551 0.004367 -0.001031 -0.006431 12 C 0.006419 0.392591 0.261305 -0.009719 -0.026923 0.009013 13 C 0.010376 -0.114591 -0.074546 -0.014893 -0.008703 0.006919 14 C -0.001962 0.019434 0.072098 0.022482 -0.072693 -0.113677 15 C 0.003990 0.004636 -0.073696 0.301098 0.505448 0.479189 16 C -0.002778 -0.012261 0.192454 0.038967 0.005381 -0.068847 17 C 0.000003 -0.009121 0.049847 -0.003435 0.014273 -0.011634 18 C -0.000555 0.006970 -0.085676 -0.021705 -0.036726 0.004390 19 C 0.000000 0.000042 0.001607 0.000176 -0.000042 -0.000017 20 C -0.000013 -0.000540 0.002871 -0.002201 -0.003488 0.002229 21 C -0.000012 -0.000612 0.001041 0.002362 -0.002382 -0.000036 22 C 0.000000 -0.000109 -0.001015 0.000547 -0.000301 0.000074 23 C 0.000001 -0.000052 0.004770 0.001227 -0.000352 -0.000153 24 C 0.000006 0.000288 0.005772 0.000813 0.001508 -0.001299 25 C 0.000019 0.000484 -0.006443 0.006792 0.001579 -0.001700 26 C -0.007403 0.027580 -0.083139 0.031268 0.017197 0.012317 27 C 0.007546 -0.011569 0.015588 0.015584 -0.004152 0.029757 28 C -0.014216 -0.002569 0.004513 -0.006780 -0.007985 -0.001197 29 C -0.104054 0.008191 -0.001565 -0.001401 0.002246 0.008500 30 C 0.393967 0.023085 -0.002350 0.002336 0.002457 0.009198 31 C 0.001791 0.014006 -0.018973 -0.003212 0.010478 0.042716 32 H -0.000036 0.001772 -0.004520 -0.000123 0.000021 0.000026 33 H -0.000510 -0.021924 0.017899 0.000160 -0.000233 -0.000399 34 H 0.000150 -0.012814 0.031858 0.011057 0.001374 -0.005804 35 H -0.006259 -0.026156 0.018378 0.004704 -0.033327 -0.017735 36 H -0.000002 -0.000900 -0.001345 -0.000800 0.001454 -0.000445 37 H 0.000000 0.000261 0.000710 0.000446 -0.000436 0.000011 38 H 0.000000 -0.000009 -0.000173 -0.000044 0.000036 0.000001 39 H 0.000000 -0.000006 0.000026 0.000252 -0.000044 -0.000021 40 H 0.000000 0.001044 -0.005271 -0.006935 0.001782 0.001079 41 H 0.001614 0.001729 -0.006059 -0.002885 0.000039 0.000316 42 H 0.004267 -0.000032 -0.000255 -0.000192 0.000088 -0.000389 43 H 0.663570 -0.002649 0.000786 0.000319 0.000195 -0.001509 44 H -0.002649 0.734669 -0.111034 -0.003076 0.001208 0.003381 45 H 0.000786 -0.111034 0.828040 0.009753 -0.005317 -0.006376 46 H 0.000319 -0.003076 0.009753 0.659647 -0.021986 -0.034887 47 H 0.000195 0.001208 -0.005317 -0.021986 0.606784 -0.004377 48 H -0.001509 0.003381 -0.006376 -0.034887 -0.004377 0.620434 Mulliken charges: 1 1 S -0.692410 2 F -0.323665 3 F -0.333250 4 O -0.534362 5 N 0.368803 6 N -0.411255 7 N -0.447153 8 N -0.162637 9 N -0.290696 10 C 0.318127 11 C 0.254791 12 C -0.326303 13 C -0.028368 14 C -0.038634 15 C -0.344301 16 C 1.070742 17 C 0.671949 18 C -0.260490 19 C -0.681651 20 C 0.662296 21 C -0.137792 22 C -0.271836 23 C 0.934203 24 C -0.428915 25 C -0.017844 26 C 0.414157 27 C -0.240111 28 C -0.020624 29 C 0.105530 30 C -0.265185 31 C 0.204716 32 H 0.016652 33 H 0.041060 34 H 0.505442 35 H 0.071566 36 H 0.028191 37 H 0.015388 38 H 0.063404 39 H 0.076656 40 H -0.023513 41 H 0.033745 42 H 0.069407 43 H 0.070821 44 H 0.024372 45 H 0.134407 46 H 0.053250 47 H 0.041034 48 H 0.030285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.692410 2 F -0.323665 3 F -0.333250 4 O -0.028920 5 N 0.368803 6 N -0.411255 7 N -0.447153 8 N -0.162637 9 N -0.290696 10 C 0.334778 11 C 0.295851 12 C -0.167523 13 C -0.028368 14 C 0.032932 15 C -0.219732 16 C 1.070742 17 C 0.700140 18 C -0.260490 19 C -0.681651 20 C 0.662296 21 C -0.122404 22 C -0.208432 23 C 0.934203 24 C -0.352259 25 C -0.041357 26 C 0.414157 27 C -0.206366 28 C -0.020624 29 C 0.174937 30 C -0.194365 31 C 0.204716 Electronic spatial extent (au): = 100153.3225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7115 Y= 0.8760 Z= -3.2204 Tot= 12.1777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.7875 YY= -197.8990 ZZ= -240.0819 XY= -94.7053 XZ= -88.2831 YZ= -4.7135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8020 YY= 16.6904 ZZ= -25.4924 XY= -94.7053 XZ= -88.2831 YZ= -4.7135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -310.1371 YYY= -5198.9797 ZZZ= -4028.5624 XYY= -983.8617 XXY= -1713.6095 XXZ= -1237.7442 XZZ= -999.5343 YZZ= -1579.9935 YYZ= -1202.1362 XYZ= -541.0497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4210.9340 YYYY= -95921.5968 ZZZZ= -60986.4292 XXXY= -2257.4283 XXXZ= -2893.4330 YYYX= -11611.7430 YYYZ= -27469.9065 ZZZX= -12540.0939 ZZZY= -24368.8280 XXYY= -16504.7218 XXZZ= -11184.1232 YYZZ= -21986.8182 XXYZ= -8563.9845 YYXZ= -4809.9736 ZZXY= -5315.5312 N-N= 3.103164586113D+03 E-N=-1.041434860180D+04 KE= 1.789439117000D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\06-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=tetrahydrofuran)\\Isavuconazole_GALJUC_2113413_o pt_tetrahydrofuran_UV\\0,1\S,0,-2.978034,7.976404,6.704888\F,0,-1.9981 23,10.821441,2.785466\F,0,2.381736,9.348635,-0.08918\O,0,1.104265,8.42 861,4.462837\N,0,1.121936,11.240801,5.080625\N,0,2.155395,10.965573,5. 92361\N,0,2.676547,12.71226,4.569642\N,0,-0.489609,7.369603,6.50379\N, 0,3.757923,4.170108,12.011511\C,0,3.055923,11.872885,5.575221\C,0,1.45 5811,12.281269,4.285903\C,0,-0.097133,10.448865,5.107189\C,0,-0.043297 ,9.199627,4.169405\C,0,-1.34642,8.336973,4.377356\C,0,-1.368981,7.1042 72,3.449546\C,0,-1.470297,7.887773,5.814577\C,0,-2.190707,7.26774,8.06 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2.401044\\Version=ES64L-G09RevD.01\HF=-1795.8682821\RMSD=9.921e-09\PG= C01 [X(C22H17F2N5O1S1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 1 days 17 hours 46 minutes 44.9 seconds. File lengths (MBytes): RWF= 2318 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 6 08:31:23 2024.