Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10822.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 10824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=toluen e) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=13,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.9625 7.97657 6.69008 F -2.01728 10.8048 2.78989 F 2.37102 9.38028 -0.06016 O 1.08612 8.43527 4.45724 N 1.11403 11.20102 5.09961 N 2.09795 10.92955 5.98343 N 2.72141 12.60192 4.59111 N -0.48429 7.38115 6.49065 N 3.75968 4.20343 11.98376 C 3.03532 11.79429 5.63691 C 1.50453 12.1954 4.27895 C -0.11285 10.43903 5.10445 C -0.05527 9.19729 4.17121 C -1.34877 8.33683 4.37233 C -1.35568 7.10937 3.45168 C -1.46851 7.89145 5.80397 C -2.18113 7.28078 8.04967 C -0.86061 7.03521 7.77082 C 2.97883 4.6877 11.27118 C 0.12661 6.44184 8.68364 C -0.10662 6.37706 10.06529 C 0.82243 5.80126 10.91624 C 2.01667 5.28156 10.39619 C 2.26515 5.34956 9.01867 C 1.32679 5.92473 8.17583 C 0.05918 9.65089 2.7198 C 1.17679 9.30222 1.95987 C 1.28452 9.73191 0.64566 C 0.31148 10.50984 0.0368 C -0.80805 10.86546 0.78249 C -0.91319 10.43505 2.09524 H 3.97829 11.84749 6.16412 H 0.8778 12.58714 3.4899 H 0.93048 8.01315 5.32346 H -2.21201 8.9653 4.13544 H -2.73122 7.07288 8.95608 H -1.01477 6.79693 10.48567 H 0.6353 5.7583 11.98383 H 3.18982 4.94921 8.61682 H 1.51492 5.97167 7.10911 H 1.95709 8.6981 2.40543 H 0.43083 10.82731 -0.99294 H -1.60144 11.47165 0.35918 H -0.93791 11.09321 4.8168 H -0.26778 10.1148 6.1351 H -0.46813 6.49872 3.63174 H -2.24397 6.49916 3.63506 H -1.36042 7.41529 2.40266 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983432 7 7 0 2.721413 12.601921 4.591105 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794289 5.636909 11 6 0 1.504532 12.195404 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377065 10.065287 22 6 0 0.822428 5.801259 10.916239 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349559 9.018675 25 6 0 1.326790 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847485 6.164121 33 1 0 0.877798 12.587142 3.489897 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014773 6.796927 10.485665 38 1 0 0.635301 5.758300 11.983833 39 1 0 3.189818 4.949208 8.616823 40 1 0 1.514915 5.971672 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635056 48 1 0 -1.360424 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245679 4.790711 0.000000 5 N 5.435511 3.911127 5.614115 2.839501 0.000000 6 N 5.901490 5.210506 6.244978 3.094266 1.350157 7 N 7.622758 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420398 2.777060 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166476 10 C 7.187346 5.883309 6.222962 4.058814 2.081343 11 C 6.600492 4.068689 5.244380 3.787538 1.347138 12 C 4.086375 3.019576 5.827838 2.423106 1.444258 13 C 4.035697 2.888186 4.881067 1.401872 2.498824 14 C 2.847080 3.006978 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938622 4.256626 17 C 1.715562 6.333314 9.534108 4.991318 5.910093 18 C 2.544037 6.352748 8.790161 4.090194 5.328090 19 C 8.191611 11.589318 12.279614 8.003523 9.164554 20 C 3.984007 7.639900 9.493464 4.770419 6.039049 21 C 4.701756 8.728510 10.848160 6.091714 7.029826 22 C 6.076026 9.956753 11.648552 6.980414 7.942015 23 C 6.766862 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321837 9.933937 5.631910 7.136086 25 C 4.981515 8.000389 8.992370 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669790 28 C 7.592983 4.080523 1.342497 4.030983 4.693088 29 C 7.835974 3.617952 2.350963 4.944110 5.172415 30 C 6.920040 2.344263 3.608635 4.795568 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885639 4.787620 3.123314 33 H 6.800473 3.471055 5.011639 4.268158 2.137363 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840241 2.287401 6.227317 3.355912 4.121970 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734589 11.373286 6.590886 7.275810 38 H 6.774122 10.818132 12.696028 8.001185 8.788907 39 H 7.122378 9.764987 9.777259 5.820679 7.467584 40 H 4.923661 7.381815 7.984355 3.644941 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593897 5.987968 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484468 3.837618 6.773775 2.732958 2.039984 46 H 4.214192 4.653056 5.476698 2.616751 5.173928 47 H 3.468743 4.393658 6.576746 3.938781 5.960585 48 H 4.611251 3.474215 4.883680 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417729 6.414140 0.000000 9 N 9.165479 11.236725 7.634363 0.000000 10 C 1.321555 1.358127 5.708961 9.921107 0.000000 11 C 2.204493 1.320416 5.658978 11.327907 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304727 4.413365 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173093 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991106 8.019421 2.306490 7.761469 7.307835 18 C 5.207083 7.343688 1.378452 6.864030 6.510042 19 C 8.227816 10.359757 6.488553 1.162767 9.069279 20 C 5.596151 7.837635 2.462670 5.394483 6.811160 21 C 6.499753 8.758611 3.732140 4.832547 7.669980 22 C 7.229033 9.479582 4.877440 3.510003 8.287617 23 C 7.167901 9.369274 5.090806 2.592462 8.130436 24 C 6.354288 8.509307 4.251788 3.512689 7.318746 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054977 4.392933 4.434674 11.366156 4.686264 27 C 4.436869 4.494138 5.194004 11.538957 4.815095 28 C 5.530631 5.086082 6.543594 12.854693 5.677264 29 C 6.223349 5.561141 7.216237 13.942412 6.358485 30 C 5.958081 5.475214 6.695392 13.809970 6.260956 31 C 4.942623 4.912741 5.369342 12.587758 5.475551 32 H 2.100226 2.150186 6.322132 9.609763 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145339 34 H 3.209974 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857945 8.908116 3.349941 7.715721 8.158525 37 H 6.858405 9.077603 4.072210 5.636128 8.055264 38 H 8.055184 10.287830 5.836284 3.489896 9.081667 39 H 6.625062 8.659667 4.892240 3.495314 7.467188 40 H 5.117387 7.194178 2.523081 5.650477 6.195310 41 H 4.219163 4.538855 4.937981 10.732933 4.603416 42 H 7.173529 6.291073 8.289605 14.944961 7.188415 43 H 6.753633 6.154168 7.454869 14.720717 7.032641 44 H 3.256413 3.964565 4.097183 10.995532 4.117109 45 H 2.506693 4.183899 2.765157 9.239671 3.738897 46 H 5.634493 6.952888 2.992046 9.638416 6.658672 47 H 6.632909 7.925450 3.468257 10.536372 7.740585 48 H 6.093627 6.953548 4.180960 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523560 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671817 4.348052 19 C 10.364868 8.981360 8.941572 8.924031 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411670 6.534252 6.147630 6.770245 22 C 9.241428 7.494036 7.602552 7.346151 7.885109 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361169 6.846807 6.609637 6.600962 6.870135 25 C 7.385025 5.646666 5.353196 5.238648 5.560270 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099414 30 C 4.397956 4.398238 3.851349 4.424174 4.640332 31 C 3.703082 3.113824 2.564707 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864007 3.581326 4.878675 5.915733 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741779 2.169481 1.093748 2.155305 36 H 8.127572 5.746471 5.879527 4.951718 5.673791 37 H 8.603127 6.560173 6.823103 6.313137 7.049170 38 H 10.077555 8.354334 8.563914 8.277699 8.864932 39 H 8.611893 7.306335 6.952716 7.077460 7.211554 40 H 6.837015 5.159998 4.636955 4.613525 4.786591 41 H 3.993248 3.821020 2.723371 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177024 6.063774 43 H 5.053264 5.079349 4.700523 5.098658 5.352891 44 H 2.733062 1.091520 2.188689 2.822059 4.231916 45 H 3.303837 1.091504 2.178041 2.727100 4.173356 46 H 6.063210 4.221516 2.782766 2.168564 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701275 0.000000 20 C 3.596986 2.536023 1.469671 4.231721 0.000000 21 C 4.723022 3.030348 2.503244 3.718615 1.402686 22 C 5.979347 4.407670 3.774771 2.452763 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129811 8.534525 7.914649 11.883453 8.762109 29 C 6.579098 8.991439 8.559317 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505550 7.773930 32 H 6.741478 7.896110 7.011023 8.851188 7.099612 33 H 5.736688 7.635838 7.223042 11.285561 8.081094 34 H 2.449662 4.201275 3.186524 7.115455 3.795533 35 H 2.118945 4.261422 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584179 2.162435 38 H 6.867828 5.072264 4.649486 2.673231 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058281 9.635940 13.949758 10.628322 43 H 6.517760 8.777415 8.669673 13.640840 9.878353 44 H 3.392241 5.150888 5.019920 9.901028 6.141738 45 H 2.548462 3.918941 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192120 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427055 5.577740 48 H 3.436176 5.707922 5.404758 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414395 2.789168 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047082 7.939997 6.727506 27 C 8.712149 9.622835 9.383105 8.163019 7.075887 28 C 10.095526 11.006742 10.743114 9.501266 8.438003 29 C 10.854731 11.865665 11.728577 10.541321 9.396697 30 C 10.334796 11.445411 11.470925 10.378075 9.144932 31 C 8.979945 10.114068 10.200403 9.159585 7.895191 32 H 7.863275 8.312578 8.054173 7.301122 6.793852 33 H 9.097796 10.059912 10.117578 9.212749 8.157650 34 H 5.122233 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074538 8.405272 7.547485 6.171945 36 H 2.933089 4.252954 5.274953 5.285588 4.288875 37 H 1.085241 2.133555 3.390275 3.873608 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873411 3.408495 2.157055 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084199 41 H 8.265561 9.061623 8.690714 7.419073 6.433224 42 H 11.932223 12.932251 12.766459 11.558674 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804156 6.566969 45 H 5.426136 6.531035 6.836352 6.118679 4.925836 46 H 6.444849 7.430745 7.308454 6.149023 4.919349 47 H 6.777245 7.931298 8.083842 7.115976 5.805079 48 H 7.833632 8.935937 8.936110 7.822001 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828419 2.430081 1.386614 0.000000 30 C 2.445493 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396370 1.385506 32 H 5.661080 5.657078 6.495042 7.264909 7.268797 33 H 3.144005 3.636080 4.050618 4.069371 3.624409 34 H 3.196935 3.610560 4.996129 5.879236 5.637247 35 H 2.762678 4.041121 4.999203 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489145 10.621784 10.600081 40 H 5.909470 6.141794 7.481222 8.488865 8.328951 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406084 2.147950 1.084159 2.165278 43 H 3.412529 3.871326 3.381940 2.165237 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436905 4.969706 4.928096 0.000000 35 H 2.830111 7.123371 4.804312 3.491884 0.000000 36 H 7.853696 8.695369 8.562201 5.242910 5.204746 37 H 9.145789 8.313518 9.276270 5.649034 6.816196 38 H 11.047807 9.062164 10.901323 7.037901 8.943671 39 H 9.458339 7.363672 9.485191 5.033744 8.086503 40 H 7.138370 6.440995 7.567633 2.774481 5.629787 41 H 3.369232 5.303930 4.179186 3.168276 4.521698 42 H 3.390745 8.052875 4.836594 6.932970 6.062348 43 H 2.135915 8.060523 4.146366 6.558652 4.573264 44 H 2.800122 5.152982 2.699870 3.637906 2.572081 45 H 4.103608 4.586089 3.797626 2.551769 3.016623 46 H 4.248954 7.402225 6.237031 2.666749 3.062500 47 H 4.430939 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359023 5.454680 42 H 11.094025 12.251211 13.933174 11.597916 9.507665 43 H 9.722772 11.168835 13.144501 11.562311 9.247863 44 H 6.042572 7.113365 9.072077 8.320279 6.123821 45 H 4.824904 5.522104 7.348623 6.693074 4.614346 46 H 5.813771 6.882159 8.457145 6.374372 4.037619 47 H 5.374001 6.966379 8.862345 7.533021 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060038 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920125 4.819584 48 H 3.556892 5.136203 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 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): 0.2301471 0.0722044 0.0654678 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 3119.2715259178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.02D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3049 2479. Error on total polarization charges = 0.01222 SCF Done: E(RAPF) = -1794.59706294 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.10628601D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3049 2479. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 14 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 10 was old state 14 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 132 NMult 120 NNew 12 Iteration 7 Dimension 138 NMult 132 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 -1.8570 1.1005 -1.5236 6.9810 0.7140 2 -0.4103 0.2769 -0.3764 0.3867 0.0436 3 -0.0250 -0.3326 0.8712 0.8703 0.0984 4 0.1376 -0.1524 0.2430 0.1012 0.0120 5 -0.0038 -0.4257 0.6770 0.6395 0.0761 6 -0.1347 0.3163 -0.6924 0.5977 0.0744 7 0.2009 -0.2323 0.3714 0.2323 0.0293 8 0.2596 -0.1036 0.2802 0.1566 0.0202 9 0.3025 -0.2297 -0.0008 0.1443 0.0187 10 0.2253 -0.0237 -0.0862 0.0588 0.0077 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2852 -0.1686 0.2333 0.1642 0.7134 2 0.0695 -0.0467 0.0637 0.0111 0.0437 3 0.0049 0.0564 -0.1480 0.0251 0.0987 4 -0.0244 0.0272 -0.0433 0.0032 0.0120 5 0.0016 0.0762 -0.1218 0.0206 0.0771 6 0.0256 -0.0594 0.1304 0.0212 0.0756 7 -0.0379 0.0437 -0.0702 0.0083 0.0292 8 -0.0501 0.0202 -0.0547 0.0059 0.0204 9 -0.0587 0.0450 0.0004 0.0055 0.0188 10 -0.0438 0.0058 0.0169 0.0022 0.0076 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5653 4.5651 -3.4216 2 1.4528 1.0320 -0.8895 3 -2.9156 -0.6405 -0.2952 4 -0.9708 -0.5127 0.2595 5 -2.9618 -0.8702 -0.3126 6 2.4039 -0.0902 -0.6347 7 -1.5481 -1.0131 0.3837 8 -1.3128 -0.6818 0.5256 9 -0.8793 -1.2443 0.3949 10 0.2414 -0.3990 0.7611 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0357 -4.1272 7.7579 3.2289 5.1140 -0.0084 2 0.0495 -1.1812 1.9487 0.7697 1.2607 0.0725 3 -0.3293 1.6515 -3.6970 0.2869 -0.0958 -1.3379 4 -0.1095 0.7108 -1.2364 -0.2026 -0.4967 -0.1396 5 -0.7151 2.2696 -1.7426 0.4020 -0.0781 -1.1149 6 -0.0040 -2.1319 1.4968 0.6330 -0.0141 2.1739 7 -0.2069 1.0017 -2.5941 -0.1148 -1.0237 0.1151 8 -0.2787 0.4073 -0.8740 -0.6893 -0.8110 -0.6169 9 -0.2369 1.1670 -0.1245 -0.5786 -1.0657 0.8501 10 -0.1531 0.1866 0.4269 -0.5994 -0.4070 0.3136 <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 1 109.6740 76.0876 -98.3280 29.1446 89.66 2 6.3656 0.7867 -23.0751 -5.3076 91.04 3 -61.5206 136.3306 -102.6883 -9.2928 90.81 4 -5.7748 14.0276 -14.2651 -2.0041 91.35 5 -141.1205 159.6943 -148.8603 -43.4288 94.23 6 8.1423 -90.9229 22.8871 -19.9645 92.50 7 -34.4241 36.1300 -48.6118 -15.6353 94.19 8 21.1590 55.3763 8.6283 28.3879 78.88 9 -14.7481 3.8431 -4.2234 -5.0428 92.05 10 4.9834 -2.4253 -2.7502 -0.0640 90.00 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 7308.4019 -3552.8541 -3686.5937 22.9847 2 421.5093 -202.0698 -236.7836 -5.7814 3 -51.6037 -150.6529 181.8975 -6.7863 4 94.4522 -55.2565 -44.5979 -1.8007 5 -7.9872 -261.9321 149.6426 -40.0922 6 228.9223 20.1825 -310.7959 -20.5637 7 219.9211 -166.3956 -100.7959 -15.7568 8 241.0130 -49.9597 -104.1387 28.9715 9 188.1043 -202.0791 0.2193 -4.5852 10 -38.4750 -6.6914 46.3732 0.4023 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5295 -0.1856 -0.3555 1.0706 0.7137 2 -0.0285 -0.0129 -0.0240 0.0654 0.0436 3 -0.0001 -0.0188 -0.1289 0.1478 0.0985 4 -0.0034 -0.0041 -0.0105 0.0180 0.0120 5 -0.0000 -0.0324 -0.0825 0.1149 0.0766 6 -0.0034 -0.0188 -0.0903 0.1125 0.0750 7 -0.0076 -0.0102 -0.0261 0.0438 0.0292 8 -0.0130 -0.0021 -0.0153 0.0304 0.0203 9 -0.0178 -0.0103 -0.0000 0.0281 0.0187 10 -0.0099 -0.0001 -0.0015 0.0115 0.0076 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1748 eV 296.98 nm f=0.7140 =0.000 113 -> 114 0.69904 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.44364187 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 4.5972 eV 269.69 nm f=0.0436 =0.000 111 -> 114 -0.11409 112 -> 114 0.67723 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6148 eV 268.66 nm f=0.0984 =0.000 109 -> 114 0.36768 112 -> 114 -0.12998 113 -> 115 0.52845 113 -> 116 0.14082 113 -> 117 0.17678 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8317 eV 256.61 nm f=0.0120 =0.000 111 -> 114 0.69272 112 -> 114 0.11873 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8594 eV 255.14 nm f=0.0761 =0.000 109 -> 114 -0.39335 113 -> 115 0.42812 113 -> 116 -0.12780 113 -> 117 -0.31989 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0835 eV 243.89 nm f=0.0744 =0.000 110 -> 114 -0.12112 110 -> 118 -0.20965 112 -> 115 0.42683 112 -> 116 -0.41511 113 -> 116 0.18865 113 -> 117 -0.10915 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1472 eV 240.88 nm f=0.0293 =0.000 106 -> 114 -0.18863 110 -> 114 0.62867 112 -> 116 -0.14564 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2604 eV 235.69 nm f=0.0202 =0.000 106 -> 114 0.16754 106 -> 115 0.10516 110 -> 114 0.20940 111 -> 115 -0.13979 112 -> 115 0.44799 112 -> 116 0.25555 112 -> 117 -0.13550 113 -> 116 -0.22615 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2855 eV 234.57 nm f=0.0187 =0.000 104 -> 114 -0.20540 105 -> 114 0.29910 106 -> 114 0.38923 107 -> 114 -0.15606 109 -> 114 -0.15254 110 -> 114 0.11736 112 -> 115 -0.20962 113 -> 116 0.20280 113 -> 117 0.12815 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3527 eV 231.63 nm f=0.0077 =0.000 111 -> 115 -0.19921 111 -> 116 0.13206 112 -> 116 0.23581 113 -> 116 0.50142 113 -> 117 -0.20449 113 -> 119 0.19383 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00542 -24.76369 -24.75235 -19.17853 -14.44734 Alpha occ. eigenvalues -- -14.38290 -14.37982 -14.36059 -14.34864 -10.30482 Alpha occ. eigenvalues -- -10.29984 -10.29780 -10.29557 -10.26744 -10.26692 Alpha occ. eigenvalues -- -10.25871 -10.25704 -10.25505 -10.24993 -10.24739 Alpha occ. eigenvalues -- -10.24508 -10.24373 -10.24207 -10.23636 -10.23530 Alpha occ. eigenvalues -- -10.23076 -10.23063 -10.22822 -10.22702 -10.22405 Alpha occ. eigenvalues -- -10.20230 -8.03861 -5.98439 -5.98078 -5.97831 Alpha occ. eigenvalues -- -1.27297 -1.26445 -1.11190 -1.07227 -1.01800 Alpha occ. eigenvalues -- -0.93963 -0.93381 -0.91076 -0.90994 -0.87212 Alpha occ. eigenvalues -- -0.85629 -0.84466 -0.83024 -0.80712 -0.79565 Alpha occ. eigenvalues -- -0.78689 -0.76813 -0.76042 -0.70162 -0.68890 Alpha occ. eigenvalues -- -0.67327 -0.66264 -0.65497 -0.64792 -0.63413 Alpha occ. eigenvalues -- -0.61973 -0.61733 -0.58925 -0.58627 -0.57351 Alpha occ. eigenvalues -- -0.56557 -0.56173 -0.54842 -0.54189 -0.52465 Alpha occ. eigenvalues -- -0.51528 -0.50925 -0.50429 -0.49623 -0.49424 Alpha occ. eigenvalues -- -0.48450 -0.48257 -0.47175 -0.46826 -0.46658 Alpha occ. eigenvalues -- -0.45858 -0.45705 -0.45327 -0.45045 -0.44631 Alpha occ. eigenvalues -- -0.43519 -0.43107 -0.42579 -0.42103 -0.41130 Alpha occ. eigenvalues -- -0.40640 -0.40166 -0.39886 -0.39133 -0.38713 Alpha occ. eigenvalues -- -0.38318 -0.38259 -0.37366 -0.37039 -0.36390 Alpha occ. eigenvalues -- -0.35406 -0.35013 -0.32450 -0.32193 -0.31010 Alpha occ. eigenvalues -- -0.30821 -0.30580 -0.29866 -0.29401 -0.28765 Alpha occ. eigenvalues -- -0.27661 -0.26618 -0.25432 Alpha virt. eigenvalues -- -0.08168 -0.05299 -0.04062 -0.03462 -0.02165 Alpha virt. eigenvalues -- -0.01514 -0.00950 -0.00289 0.00432 0.00837 Alpha virt. eigenvalues -- 0.00940 0.01138 0.01631 0.01967 0.02064 Alpha virt. eigenvalues -- 0.02565 0.02942 0.03003 0.03164 0.03347 Alpha virt. eigenvalues -- 0.03607 0.03975 0.04718 0.04796 0.05098 Alpha virt. eigenvalues -- 0.05525 0.05744 0.05932 0.06172 0.06649 Alpha virt. eigenvalues -- 0.06942 0.07217 0.07696 0.07840 0.08031 Alpha virt. eigenvalues -- 0.08302 0.08631 0.08654 0.08987 0.09251 Alpha virt. eigenvalues -- 0.09397 0.09683 0.10210 0.10367 0.10448 Alpha virt. eigenvalues -- 0.10674 0.10892 0.11042 0.11292 0.11368 Alpha virt. eigenvalues -- 0.11661 0.12029 0.12137 0.12522 0.12654 Alpha virt. eigenvalues -- 0.12762 0.12927 0.13101 0.13142 0.13259 Alpha virt. eigenvalues -- 0.13485 0.13646 0.13764 0.13854 0.14126 Alpha virt. eigenvalues -- 0.14417 0.14608 0.14696 0.14970 0.15323 Alpha virt. eigenvalues -- 0.15355 0.15567 0.15903 0.16041 0.16229 Alpha virt. eigenvalues -- 0.16352 0.16498 0.16857 0.17025 0.17273 Alpha virt. eigenvalues -- 0.17486 0.17682 0.17849 0.18089 0.18378 Alpha virt. eigenvalues -- 0.18648 0.18979 0.19092 0.19259 0.19330 Alpha virt. eigenvalues -- 0.19578 0.19798 0.19996 0.20534 0.20910 Alpha virt. eigenvalues -- 0.20939 0.21110 0.21307 0.21521 0.21637 Alpha virt. eigenvalues -- 0.22167 0.22193 0.22512 0.22755 0.23098 Alpha virt. eigenvalues -- 0.23399 0.23555 0.23698 0.23980 0.24110 Alpha virt. eigenvalues -- 0.24625 0.24863 0.24928 0.25177 0.25360 Alpha virt. eigenvalues -- 0.25468 0.25576 0.25938 0.26098 0.26356 Alpha virt. eigenvalues -- 0.26546 0.26705 0.26802 0.27149 0.27269 Alpha virt. eigenvalues -- 0.27382 0.27655 0.27728 0.28020 0.28217 Alpha virt. eigenvalues -- 0.28314 0.28568 0.28676 0.28867 0.29126 Alpha virt. eigenvalues -- 0.29392 0.29599 0.29895 0.30108 0.30188 Alpha virt. eigenvalues -- 0.30571 0.30781 0.30803 0.31243 0.31462 Alpha virt. eigenvalues -- 0.31555 0.31861 0.31982 0.32383 0.32758 Alpha virt. eigenvalues -- 0.33133 0.33554 0.33814 0.33954 0.34097 Alpha virt. eigenvalues -- 0.34500 0.34733 0.34923 0.35284 0.35468 Alpha virt. eigenvalues -- 0.36093 0.36165 0.36416 0.36803 0.37128 Alpha virt. eigenvalues -- 0.37360 0.37988 0.38242 0.38425 0.38777 Alpha virt. eigenvalues -- 0.38982 0.39112 0.39607 0.39868 0.40356 Alpha virt. eigenvalues -- 0.40594 0.40956 0.41186 0.41443 0.41670 Alpha virt. eigenvalues -- 0.41785 0.41987 0.42462 0.42768 0.43069 Alpha virt. eigenvalues -- 0.43563 0.43712 0.44079 0.44515 0.45031 Alpha virt. eigenvalues -- 0.45316 0.45488 0.45566 0.46159 0.46509 Alpha virt. eigenvalues -- 0.46817 0.47195 0.47263 0.47568 0.47968 Alpha virt. eigenvalues -- 0.48244 0.48361 0.48721 0.49205 0.49491 Alpha virt. eigenvalues -- 0.49713 0.49954 0.50193 0.50881 0.51170 Alpha virt. eigenvalues -- 0.51250 0.51691 0.51927 0.52299 0.52587 Alpha virt. eigenvalues -- 0.53258 0.53687 0.53777 0.54305 0.54868 Alpha virt. eigenvalues -- 0.55167 0.55310 0.55853 0.56122 0.56374 Alpha virt. eigenvalues -- 0.56557 0.56714 0.57716 0.58138 0.58199 Alpha virt. eigenvalues -- 0.58784 0.59341 0.59510 0.59619 0.60132 Alpha virt. eigenvalues -- 0.60162 0.60412 0.60883 0.61258 0.61916 Alpha virt. eigenvalues -- 0.62111 0.62194 0.62385 0.63017 0.63564 Alpha virt. eigenvalues -- 0.63688 0.63773 0.64284 0.64761 0.65027 Alpha virt. eigenvalues -- 0.65401 0.65720 0.65823 0.66173 0.66614 Alpha virt. eigenvalues -- 0.67045 0.67316 0.67613 0.67744 0.68125 Alpha virt. eigenvalues -- 0.68339 0.68805 0.69173 0.69453 0.69540 Alpha virt. eigenvalues -- 0.69972 0.70588 0.70928 0.70996 0.71918 Alpha virt. eigenvalues -- 0.72253 0.72569 0.72832 0.73004 0.73723 Alpha virt. eigenvalues -- 0.73824 0.74068 0.74150 0.74401 0.74639 Alpha virt. eigenvalues -- 0.74924 0.75419 0.75666 0.76313 0.76478 Alpha virt. eigenvalues -- 0.76759 0.76881 0.77288 0.77820 0.78060 Alpha virt. eigenvalues -- 0.78095 0.78490 0.78816 0.79028 0.79509 Alpha virt. eigenvalues -- 0.79843 0.80171 0.80735 0.80980 0.81321 Alpha virt. eigenvalues -- 0.81487 0.81947 0.82142 0.82373 0.82575 Alpha virt. eigenvalues -- 0.83049 0.83512 0.83989 0.84061 0.84326 Alpha virt. eigenvalues -- 0.84914 0.85247 0.85748 0.85904 0.86653 Alpha virt. eigenvalues -- 0.86863 0.87513 0.87838 0.87920 0.88285 Alpha virt. eigenvalues -- 0.88801 0.88880 0.89149 0.89447 0.89777 Alpha virt. eigenvalues -- 0.90205 0.90382 0.90600 0.90876 0.91252 Alpha virt. eigenvalues -- 0.91341 0.91654 0.92314 0.92731 0.92855 Alpha virt. eigenvalues -- 0.93199 0.93495 0.93907 0.94594 0.94810 Alpha virt. eigenvalues -- 0.94953 0.95123 0.95341 0.95920 0.96323 Alpha virt. eigenvalues -- 0.96491 0.96877 0.97591 0.97744 0.97983 Alpha virt. eigenvalues -- 0.98668 0.99171 0.99329 0.99647 0.99923 Alpha virt. eigenvalues -- 1.00139 1.00421 1.00828 1.01415 1.01992 Alpha virt. eigenvalues -- 1.02649 1.02879 1.03050 1.03630 1.04024 Alpha virt. eigenvalues -- 1.04797 1.04879 1.05348 1.05545 1.06005 Alpha virt. eigenvalues -- 1.06201 1.07053 1.07409 1.07838 1.08163 Alpha virt. eigenvalues -- 1.08781 1.09639 1.09801 1.10271 1.10621 Alpha virt. eigenvalues -- 1.10791 1.11522 1.11751 1.12354 1.12386 Alpha virt. eigenvalues -- 1.13412 1.14213 1.15084 1.15502 1.16050 Alpha virt. eigenvalues -- 1.16267 1.16857 1.17178 1.17838 1.18406 Alpha virt. eigenvalues -- 1.18705 1.18846 1.19793 1.20113 1.20726 Alpha virt. eigenvalues -- 1.21014 1.21156 1.22310 1.22861 1.23026 Alpha virt. eigenvalues -- 1.23477 1.24268 1.24558 1.25399 1.25609 Alpha virt. eigenvalues -- 1.26187 1.26755 1.26988 1.27410 1.28089 Alpha virt. eigenvalues -- 1.29269 1.29806 1.29957 1.30772 1.30934 Alpha virt. eigenvalues -- 1.31906 1.32751 1.33568 1.33835 1.34010 Alpha virt. eigenvalues -- 1.34447 1.35125 1.35348 1.36328 1.36817 Alpha virt. eigenvalues -- 1.36967 1.38698 1.38977 1.39196 1.39686 Alpha virt. eigenvalues -- 1.40364 1.41313 1.41472 1.42160 1.42483 Alpha virt. eigenvalues -- 1.43378 1.43654 1.43938 1.44201 1.44652 Alpha virt. eigenvalues -- 1.45578 1.45762 1.45832 1.46637 1.47412 Alpha virt. eigenvalues -- 1.47893 1.48180 1.49358 1.49476 1.50213 Alpha virt. eigenvalues -- 1.50493 1.51665 1.51831 1.52452 1.52602 Alpha virt. eigenvalues -- 1.53186 1.53438 1.54285 1.56269 1.56418 Alpha virt. eigenvalues -- 1.57244 1.57519 1.58040 1.58132 1.59324 Alpha virt. eigenvalues -- 1.60342 1.60667 1.61284 1.62558 1.63760 Alpha virt. eigenvalues -- 1.64495 1.64922 1.66659 1.67188 1.67281 Alpha virt. eigenvalues -- 1.68155 1.68675 1.69254 1.71105 1.71383 Alpha virt. eigenvalues -- 1.71543 1.72591 1.72878 1.73727 1.74133 Alpha virt. eigenvalues -- 1.75889 1.76784 1.77744 1.77829 1.79474 Alpha virt. eigenvalues -- 1.79747 1.79897 1.80501 1.81688 1.82277 Alpha virt. eigenvalues -- 1.83547 1.84320 1.85074 1.86051 1.86613 Alpha virt. eigenvalues -- 1.87354 1.87906 1.88724 1.88987 1.90164 Alpha virt. eigenvalues -- 1.90320 1.91009 1.92797 1.94239 1.95867 Alpha virt. eigenvalues -- 1.96451 1.96735 1.98882 1.99616 1.99832 Alpha virt. eigenvalues -- 2.00192 2.01287 2.01999 2.02539 2.04247 Alpha virt. eigenvalues -- 2.04777 2.05521 2.06197 2.06506 2.07445 Alpha virt. eigenvalues -- 2.08153 2.08629 2.09629 2.10031 2.10813 Alpha virt. eigenvalues -- 2.11643 2.13092 2.14471 2.15501 2.16702 Alpha virt. eigenvalues -- 2.16882 2.17877 2.18692 2.19122 2.20105 Alpha virt. eigenvalues -- 2.21669 2.23509 2.25109 2.25637 2.27000 Alpha virt. eigenvalues -- 2.27631 2.29573 2.30420 2.30934 2.31404 Alpha virt. eigenvalues -- 2.33242 2.34267 2.35667 2.36617 2.37186 Alpha virt. eigenvalues -- 2.37958 2.38907 2.39959 2.41176 2.41676 Alpha virt. eigenvalues -- 2.42754 2.45004 2.45444 2.45985 2.47417 Alpha virt. eigenvalues -- 2.48014 2.49974 2.50236 2.51132 2.52883 Alpha virt. eigenvalues -- 2.53667 2.54119 2.54790 2.55769 2.56001 Alpha virt. eigenvalues -- 2.57667 2.59100 2.60709 2.61412 2.62155 Alpha virt. eigenvalues -- 2.63973 2.65070 2.66729 2.67723 2.68031 Alpha virt. eigenvalues -- 2.69460 2.70323 2.71385 2.74483 2.75506 Alpha virt. eigenvalues -- 2.77179 2.79242 2.80009 2.82881 2.83919 Alpha virt. eigenvalues -- 2.84574 2.85694 2.88983 2.89370 2.89805 Alpha virt. eigenvalues -- 2.90078 2.90556 2.91353 2.91785 2.92750 Alpha virt. eigenvalues -- 2.93297 2.94337 2.94952 2.95877 2.96602 Alpha virt. eigenvalues -- 2.96854 2.97250 2.98208 2.98697 2.99373 Alpha virt. eigenvalues -- 3.02313 3.02632 3.04257 3.04512 3.05186 Alpha virt. eigenvalues -- 3.07646 3.08103 3.09353 3.10377 3.11150 Alpha virt. eigenvalues -- 3.11939 3.13557 3.14101 3.14345 3.15549 Alpha virt. eigenvalues -- 3.15836 3.16552 3.17702 3.18893 3.19248 Alpha virt. eigenvalues -- 3.19571 3.20450 3.22143 3.23302 3.24033 Alpha virt. eigenvalues -- 3.24873 3.26214 3.27384 3.27880 3.28765 Alpha virt. eigenvalues -- 3.29828 3.30271 3.30452 3.31783 3.32131 Alpha virt. eigenvalues -- 3.33729 3.33944 3.34323 3.35490 3.36372 Alpha virt. eigenvalues -- 3.36547 3.37150 3.37623 3.38914 3.40188 Alpha virt. eigenvalues -- 3.40556 3.40909 3.41315 3.41763 3.42059 Alpha virt. eigenvalues -- 3.42914 3.43015 3.44438 3.44904 3.45149 Alpha virt. eigenvalues -- 3.45784 3.46427 3.46717 3.47609 3.48166 Alpha virt. eigenvalues -- 3.48623 3.48902 3.49653 3.50159 3.50388 Alpha virt. eigenvalues -- 3.51288 3.52517 3.53262 3.53590 3.54615 Alpha virt. eigenvalues -- 3.55014 3.55673 3.56232 3.57027 3.58074 Alpha virt. eigenvalues -- 3.58751 3.58947 3.59381 3.60008 3.60571 Alpha virt. eigenvalues -- 3.60788 3.61013 3.61927 3.62350 3.62639 Alpha virt. eigenvalues -- 3.63990 3.64251 3.64769 3.65143 3.66164 Alpha virt. eigenvalues -- 3.66270 3.66553 3.67159 3.68066 3.68323 Alpha virt. eigenvalues -- 3.69339 3.69963 3.69999 3.70448 3.71356 Alpha virt. eigenvalues -- 3.72470 3.72610 3.72642 3.73157 3.74615 Alpha virt. eigenvalues -- 3.74744 3.76276 3.77420 3.77923 3.78350 Alpha virt. eigenvalues -- 3.78792 3.79232 3.80017 3.80801 3.81651 Alpha virt. eigenvalues -- 3.82461 3.83636 3.84728 3.84885 3.85895 Alpha virt. eigenvalues -- 3.86565 3.88079 3.88484 3.88889 3.89312 Alpha virt. eigenvalues -- 3.90514 3.90650 3.92270 3.92907 3.93848 Alpha virt. eigenvalues -- 3.94142 3.95780 3.97874 3.99158 3.99397 Alpha virt. eigenvalues -- 4.01927 4.02375 4.02882 4.03318 4.04803 Alpha virt. eigenvalues -- 4.05878 4.06797 4.07832 4.08004 4.08917 Alpha virt. eigenvalues -- 4.09260 4.09445 4.10486 4.11830 4.13005 Alpha virt. eigenvalues -- 4.13989 4.14296 4.16774 4.17293 4.18051 Alpha virt. eigenvalues -- 4.19452 4.20974 4.21093 4.22694 4.24334 Alpha virt. eigenvalues -- 4.26359 4.26621 4.31200 4.33348 4.34268 Alpha virt. eigenvalues -- 4.37659 4.40828 4.43312 4.44920 4.52048 Alpha virt. eigenvalues -- 4.52354 4.53446 4.55559 4.58171 4.60361 Alpha virt. eigenvalues -- 4.66820 4.69260 4.70391 4.77811 4.81298 Alpha virt. eigenvalues -- 4.82824 4.82921 4.83203 4.85678 4.88202 Alpha virt. eigenvalues -- 4.90813 4.97727 5.00688 5.03427 5.04348 Alpha virt. eigenvalues -- 5.07075 5.08409 5.09202 5.11664 5.12921 Alpha virt. eigenvalues -- 5.13273 5.14622 5.16624 5.18477 5.20214 Alpha virt. eigenvalues -- 5.22877 5.23698 5.28136 5.29721 5.30626 Alpha virt. eigenvalues -- 5.34260 5.36735 5.38740 5.43197 5.49004 Alpha virt. eigenvalues -- 5.53998 5.56479 5.62813 5.64561 5.71875 Alpha virt. eigenvalues -- 5.76753 5.82037 5.97398 5.99356 6.39426 Alpha virt. eigenvalues -- 6.46304 6.54198 6.65420 6.81392 6.87198 Alpha virt. eigenvalues -- 7.02084 7.14908 7.18867 7.30194 7.53768 Alpha virt. eigenvalues -- 8.19477 8.27317 8.28021 8.28845 8.31321 Alpha virt. eigenvalues -- 8.31805 8.36656 8.37191 8.38294 8.39065 Alpha virt. eigenvalues -- 8.41525 8.42874 8.43803 8.44858 8.45197 Alpha virt. eigenvalues -- 8.48189 8.50682 8.51530 8.51941 8.52775 Alpha virt. eigenvalues -- 8.53589 8.54354 8.55337 8.56757 8.57198 Alpha virt. eigenvalues -- 8.58313 8.59611 8.60370 8.61631 8.63915 Alpha virt. eigenvalues -- 8.67785 8.68478 8.69051 8.70784 8.71418 Alpha virt. eigenvalues -- 8.72797 8.72974 8.76123 8.77257 8.78106 Alpha virt. eigenvalues -- 8.79210 8.80460 8.81097 8.83362 8.86047 Alpha virt. eigenvalues -- 8.86369 8.88359 8.89845 8.92260 8.92893 Alpha virt. eigenvalues -- 8.97104 8.99695 9.10136 9.17009 9.21013 Alpha virt. eigenvalues -- 9.23318 9.27240 9.30286 9.52778 9.60532 Alpha virt. eigenvalues -- 9.77974 9.82511 17.40333 17.79510 17.91006 Alpha virt. eigenvalues -- 23.77888 23.80701 23.93601 23.98724 24.05633 Alpha virt. eigenvalues -- 24.07650 24.09633 24.10711 24.11263 24.13261 Alpha virt. eigenvalues -- 24.14059 24.14977 24.16254 24.18161 24.21519 Alpha virt. eigenvalues -- 24.23776 24.25528 24.26511 24.27776 24.32357 Alpha virt. eigenvalues -- 24.32848 24.36162 35.70014 35.71562 35.81780 Alpha virt. eigenvalues -- 35.82874 35.95663 50.27203 66.97332 67.00978 Alpha virt. eigenvalues -- 189.54346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.347334 -0.006927 0.000012 0.017716 -0.016054 -0.005242 2 F -0.006927 9.247980 0.000176 -0.004333 -0.001088 -0.001527 3 F 0.000012 0.000176 9.329858 0.002983 0.000648 0.000104 4 O 0.017716 -0.004333 0.002983 8.436343 0.048980 -0.021419 5 N -0.016054 -0.001088 0.000648 0.048980 6.872653 -0.321737 6 N -0.005242 -0.001527 0.000104 -0.021419 -0.321737 7.513704 7 N 0.000127 -0.000197 0.000886 -0.004977 0.091273 -0.039778 8 N -0.220030 0.000101 -0.000028 0.025349 -0.014148 0.011889 9 N 0.000064 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007033 -0.002496 0.001012 0.016636 0.025593 0.221790 11 C -0.011087 -0.007813 -0.011320 -0.029745 0.223023 -0.117793 12 C 0.228637 -0.084895 -0.001450 -0.041526 -0.582193 -0.083130 13 C 0.162695 -0.118592 -0.035885 0.144323 -0.069137 -0.012999 14 C 0.236874 -0.030094 0.003849 -0.095800 -0.003612 -0.006394 15 C -0.164372 -0.028223 -0.004147 0.119791 -0.002320 0.002306 16 C -1.867435 0.028720 0.000205 0.002824 0.014974 0.004197 17 C -3.698434 -0.001952 -0.000003 -0.065401 0.001752 0.020214 18 C 3.116067 0.004804 0.000011 -0.026605 0.006710 -0.010291 19 C -0.018359 -0.000000 -0.000000 -0.000271 -0.000236 0.000214 20 C 0.312857 -0.000035 -0.000002 0.013579 0.000067 -0.000658 21 C -0.246801 -0.000021 -0.000000 0.000823 -0.000245 0.001458 22 C -0.036082 -0.000002 -0.000000 0.003036 -0.000330 0.000069 23 C -0.041739 -0.000001 0.000000 0.001060 -0.000927 0.000662 24 C -0.063976 -0.000002 0.000002 -0.008501 0.001929 -0.001300 25 C 0.357861 0.000070 -0.000002 0.024496 -0.000974 -0.005904 26 C -0.028729 0.034132 -0.063470 -0.056825 0.088691 0.066805 27 C 0.055398 0.021660 -0.026670 -0.042157 0.183853 0.050139 28 C 0.022761 -0.001214 0.276202 0.077049 0.058051 -0.003380 29 C -0.006363 0.085906 -0.180591 0.029221 0.032454 0.011743 30 C -0.029879 0.021794 0.029538 -0.014161 0.034115 -0.015596 31 C -0.115362 0.149664 0.021929 -0.058141 0.099495 -0.011503 32 H 0.000530 -0.000058 -0.000018 0.001617 0.021058 -0.050659 33 H -0.000445 0.003095 -0.001145 -0.001310 -0.080059 0.008978 34 H 0.003817 -0.001925 0.000604 0.034531 -0.092215 0.117868 35 H -0.171773 0.021246 0.000178 -0.013903 -0.001340 -0.006870 36 H -0.208326 -0.000036 -0.000000 -0.000199 -0.000898 0.000658 37 H 0.016311 0.000003 0.000000 -0.000277 0.000259 -0.000196 38 H 0.000453 -0.000000 -0.000000 0.000034 0.000007 0.000009 39 H 0.000180 0.000000 -0.000000 -0.000290 -0.000091 0.000410 40 H 0.001305 0.000045 -0.000009 0.001461 0.004429 -0.009192 41 H -0.000073 -0.001511 -0.026826 -0.001883 0.016866 -0.017407 42 H 0.000025 -0.001578 -0.014624 -0.000536 0.000094 -0.000186 43 H 0.001097 -0.025313 -0.001535 0.000140 -0.001599 0.000297 44 H -0.001030 0.004655 -0.000167 0.004729 0.025324 -0.019763 45 H -0.108756 -0.004509 0.000047 0.005409 -0.108768 0.055678 46 H -0.006492 -0.001463 0.000886 -0.014619 -0.002537 0.002016 47 H -0.007114 0.000514 -0.000238 -0.000859 -0.000237 0.000583 48 H 0.002026 0.003004 -0.001590 0.006147 0.001430 -0.002180 7 8 9 10 11 12 1 S 0.000127 -0.220030 0.000064 0.007033 -0.011087 0.228637 2 F -0.000197 0.000101 0.000000 -0.002496 -0.007813 -0.084895 3 F 0.000886 -0.000028 0.000000 0.001012 -0.011320 -0.001450 4 O -0.004977 0.025349 0.000000 0.016636 -0.029745 -0.041526 5 N 0.091273 -0.014148 0.000000 0.025593 0.223023 -0.582193 6 N -0.039778 0.011889 0.000000 0.221790 -0.117793 -0.083130 7 N 6.984290 -0.000394 0.000000 0.284469 0.063301 0.071234 8 N -0.000394 7.111174 0.000040 0.002176 0.001286 0.193021 9 N 0.000000 0.000040 7.026400 0.000000 -0.000000 -0.000003 10 C 0.284469 0.002176 0.000000 5.092713 -0.290946 -0.094659 11 C 0.063301 0.001286 -0.000000 -0.290946 6.491990 -1.280474 12 C 0.071234 0.193021 -0.000003 -0.094659 -1.280474 14.578009 13 C 0.008320 0.015089 -0.000006 -0.009460 0.311163 -2.703452 14 C 0.011875 -0.324085 0.000027 -0.032454 -0.060655 0.674625 15 C 0.001436 0.134057 -0.000000 0.002671 -0.023462 -0.225216 16 C 0.004519 0.385517 -0.000192 -0.019693 0.017939 0.077845 17 C -0.000621 0.131183 -0.000219 -0.006398 0.009795 -0.069737 18 C 0.001159 -0.294984 -0.004817 0.003662 -0.016721 -0.184649 19 C -0.000004 -0.002370 -0.460201 -0.000218 0.000082 0.001372 20 C 0.000146 -0.222518 0.034321 -0.000691 -0.000625 0.008041 21 C -0.000082 -0.099567 0.003517 -0.000855 0.000524 -0.001738 22 C -0.000014 -0.029932 -0.056250 -0.000157 0.000252 0.005475 23 C 0.000001 0.019521 0.775807 -0.000152 -0.000127 0.007208 24 C -0.000026 0.044667 -0.029752 -0.000826 0.001486 -0.004459 25 C -0.000041 0.117242 0.006048 0.003563 -0.000716 0.030529 26 C -0.016950 0.035102 -0.000003 0.052344 0.249729 -2.034274 27 C -0.006708 -0.022004 0.000000 0.039865 0.009810 -1.519937 28 C 0.017872 -0.003635 0.000000 0.020115 -0.168191 0.278885 29 C -0.008740 0.000820 -0.000000 -0.000652 0.071758 -0.292934 30 C 0.004260 -0.005467 0.000000 -0.001422 -0.012856 -0.533018 31 C -0.004034 0.008088 -0.000000 -0.001900 0.012718 -0.804808 32 H -0.025433 0.000278 0.000000 0.415883 -0.037369 0.060251 33 H -0.017020 0.000064 0.000000 -0.030507 0.383403 0.138343 34 H -0.000221 0.003987 -0.000024 -0.003694 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0.000514 0.003004 3 F -0.001535 -0.000167 0.000047 0.000886 -0.000238 -0.001590 4 O 0.000140 0.004729 0.005409 -0.014619 -0.000859 0.006147 5 N -0.001599 0.025324 -0.108768 -0.002537 -0.000237 0.001430 6 N 0.000297 -0.019763 0.055678 0.002016 0.000583 -0.002180 7 N 0.000232 -0.005913 0.006018 -0.000071 0.000068 0.000250 8 N -0.000176 0.017679 -0.044769 -0.016200 0.012332 0.009816 9 N -0.000000 -0.000000 -0.000007 0.000001 0.000000 -0.000000 10 C -0.000168 0.002612 -0.036390 -0.001543 0.000288 0.001159 11 C 0.000769 0.039816 0.016158 0.005707 -0.001032 -0.009467 12 C 0.003763 0.466187 0.178726 -0.020484 -0.034477 0.022560 13 C 0.009172 -0.177150 -0.088931 -0.019889 -0.012919 0.010423 14 C -0.001965 0.023331 0.110954 0.012793 -0.100560 -0.162416 15 C 0.003722 0.006184 -0.085241 0.302176 0.550230 0.520891 16 C -0.003125 -0.009474 0.278321 0.051088 0.001255 -0.102260 17 C -0.000064 -0.007793 0.083070 -0.004140 0.016458 -0.011125 18 C -0.000552 0.003756 -0.121940 -0.020496 -0.042494 0.006431 19 C 0.000000 0.000072 0.001877 0.000101 -0.000019 -0.000013 20 C -0.000021 -0.001176 0.006517 -0.001857 -0.004251 0.002981 21 C -0.000015 -0.000602 -0.000009 0.002568 -0.002542 0.000239 22 C -0.000001 -0.000095 -0.001267 0.000745 -0.000307 0.000087 23 C 0.000000 0.000001 0.005077 0.001171 -0.000257 -0.000149 24 C 0.000006 0.000469 0.005947 -0.000245 0.001998 -0.001695 25 C 0.000027 0.000603 -0.015963 0.006172 0.001900 -0.002483 26 C -0.000013 -0.011214 -0.086924 0.043238 0.022626 0.007903 27 C 0.009894 -0.020252 0.013582 0.013224 -0.002157 0.030018 28 C -0.009028 -0.002817 0.006347 -0.009694 -0.009688 -0.003310 29 C -0.106593 0.007849 -0.001029 -0.001302 0.002824 0.011224 30 C 0.379831 0.041797 -0.017709 0.002467 0.004773 0.015964 31 C -0.013540 0.020577 -0.039309 -0.002746 0.016546 0.054018 32 H -0.000039 0.002246 -0.005923 -0.000137 0.000014 0.000044 33 H -0.000167 -0.022218 0.019811 0.000272 -0.000294 -0.000516 34 H 0.000085 -0.007766 0.034209 0.014294 -0.000016 -0.006913 35 H -0.006534 -0.024654 0.027302 0.007873 -0.033520 -0.016602 36 H -0.000003 -0.000904 -0.000815 -0.000653 0.001357 -0.000458 37 H -0.000000 0.000226 0.000305 0.000400 -0.000402 0.000015 38 H 0.000000 -0.000008 -0.000149 -0.000044 0.000033 0.000000 39 H -0.000000 -0.000003 -0.000005 0.000304 -0.000048 -0.000025 40 H 0.000004 0.000910 -0.005217 -0.008448 0.002306 0.001229 41 H 0.001299 0.001253 -0.007881 -0.003360 -0.000073 0.000417 42 H 0.000825 -0.000073 -0.000270 -0.000143 0.000081 -0.000663 43 H 0.694223 -0.003216 0.000833 0.000346 0.000227 -0.001939 44 H -0.003216 0.765248 -0.128014 -0.003967 0.001650 0.003968 45 H 0.000833 -0.128014 0.905179 0.010673 -0.005337 -0.008334 46 H 0.000346 -0.003967 0.010673 0.680452 -0.028871 -0.051818 47 H 0.000227 0.001650 -0.005337 -0.028871 0.623218 -0.006148 48 H -0.001939 0.003968 -0.008334 -0.051818 -0.006148 0.648971 Mulliken charges: 1 1 S -0.810300 2 F -0.301760 3 F -0.299409 4 O -0.514542 5 N 0.447018 6 N -0.326686 7 N -0.421501 8 N -0.016597 9 N -0.284469 10 C 0.344318 11 C 0.199896 12 C -0.522950 13 C 0.026017 14 C -0.060450 15 C -0.457950 16 C 1.208665 17 C 0.692156 18 C -0.332771 19 C -0.826354 20 C 0.835650 21 C -0.211380 22 C -0.346204 23 C 1.193477 24 C -0.525729 25 C 0.031283 26 C 0.550223 27 C -0.309312 28 C -0.074378 29 C 0.162734 30 C -0.366954 31 C 0.196280 32 H -0.013268 33 H 0.009577 34 H 0.533979 35 H 0.081134 36 H 0.007984 37 H 0.004358 38 H 0.046660 39 H 0.062413 40 H -0.041725 41 H 0.011469 42 H 0.068317 43 H 0.068812 44 H 0.007127 45 H 0.151425 46 H 0.062250 47 H 0.032579 48 H 0.028888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.810300 2 F -0.301760 3 F -0.299409 4 O 0.019437 5 N 0.447018 6 N -0.326686 7 N -0.421501 8 N -0.016597 9 N -0.284469 10 C 0.331051 11 C 0.209473 12 C -0.364397 13 C 0.026017 14 C 0.020684 15 C -0.334234 16 C 1.208665 17 C 0.700139 18 C -0.332771 19 C -0.826354 20 C 0.835650 21 C -0.207022 22 C -0.299544 23 C 1.193477 24 C -0.463316 25 C -0.010441 26 C 0.550223 27 C -0.297842 28 C -0.074378 29 C 0.231051 30 C -0.298142 31 C 0.196280 Electronic spatial extent (au): = 99953.2236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3173 Y= 0.6121 Z= -2.9926 Tot= 10.7600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.8059 YY= -198.1769 ZZ= -232.2721 XY= -84.0317 XZ= -78.6103 YZ= -6.4408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9457 YY= 12.5747 ZZ= -21.5204 XY= -84.0317 XZ= -78.6103 YZ= -6.4408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.5923 YYY= -5150.4664 ZZZ= -3892.9722 XYY= -884.2854 XXY= -1685.6519 XXZ= -1206.9964 XZZ= -901.6564 YZZ= -1567.3490 YYZ= -1211.6744 XYZ= -483.1061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4131.0588 YYYY= -94482.9503 ZZZZ= -58787.6654 XXXY= -2157.5963 XXXZ= -2761.8663 YYYX= -10533.8211 YYYZ= -27365.1301 ZZZX= -11455.4736 ZZZY= -24029.5390 XXYY= -16216.3513 XXZZ= -10809.6819 YYZZ= -21889.0455 XXYZ= -8425.4604 YYXZ= -4357.0969 ZZXY= -4815.0193 N-N= 3.119271525918D+03 E-N=-1.044542449893D+04 KE= 1.788412250863D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\23-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,-2.9625,7.9 76568,6.690078\F,0,-2.017278,10.804799,2.789887\F,0,2.37102,9.380283,- 0.060155\O,0,1.086116,8.435273,4.457244\N,0,1.114032,11.201019,5.09961 1\N,0,2.097947,10.929552,5.983432\N,0,2.721413,12.601921,4.591105\N,0, -0.484286,7.381153,6.490648\N,0,3.759683,4.203434,11.983764\C,0,3.0353 15,11.794289,5.636909\C,0,1.504532,12.195404,4.278948\C,0,-0.112848,10 .439032,5.10445\C,0,-0.055269,9.19729,4.17121\C,0,-1.348769,8.336827,4 .372331\C,0,-1.355676,7.109366,3.451679\C,0,-1.468505,7.89145,5.803968 \C,0,-2.181128,7.280781,8.04967\C,0,-0.860605,7.035205,7.770818\C,0,2. 978825,4.687699,11.27118\C,0,0.126611,6.441836,8.683644\C,0,-0.106618, 6.377065,10.065287\C,0,0.822428,5.801259,10.916239\C,0,2.016668,5.2815 64,10.39619\C,0,2.265151,5.349559,9.018675\C,0,1.32679,5.924734,8.1758 32\C,0,0.059178,9.650889,2.719802\C,0,1.176791,9.302224,1.959866\C,0,1 .284516,9.731905,0.645656\C,0,0.311475,10.509841,0.0368\C,0,-0.808047, 10.865455,0.782488\C,0,-0.913193,10.435049,2.095242\H,0,3.978293,11.84 7485,6.164121\H,0,0.877798,12.587142,3.489897\H,0,0.930483,8.01315,5.3 2346\H,0,-2.212014,8.9653,4.135445\H,0,-2.731217,7.072878,8.956083\H,0 ,-1.014773,6.796927,10.485665\H,0,0.635301,5.7583,11.983833\H,0,3.1898 18,4.949208,8.616823\H,0,1.514915,5.971672,7.109111\H,0,1.957087,8.698 098,2.405429\H,0,0.430832,10.827308,-0.992942\H,0,-1.601442,11.471646, 0.35918\H,0,-0.937908,11.093211,4.816803\H,0,-0.267783,10.114797,6.135 104\H,0,-0.468125,6.498716,3.631735\H,0,-2.24397,6.49916,3.635056\H,0, -1.360424,7.41529,2.40266\\Version=ES64L-G16RevA.03\HF=-1794.5970629\R MSD=2.426e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 1 days 7 hours 13 minutes 43.5 seconds. Elapsed time: 0 days 7 hours 49 minutes 7.8 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 23 05:33:13 2024.