Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1134.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= 1136. 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 4-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tet rahydrofuran) ---------------------------------------------------------------------- 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=20,74=-58/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99242 7.92626 6.67448 F -2.01282 10.8102 2.83619 F 2.40569 9.47812 -0.00548 O 1.07316 8.39435 4.46442 N 1.11838 11.1652 5.08706 N 2.14539 10.90198 5.92642 N 2.71039 12.53757 4.47029 N -0.51028 7.35826 6.48531 N 3.78829 4.28456 11.98219 C 3.07111 11.74946 5.51761 C 1.47578 12.13552 4.22754 C -0.10545 10.39513 5.14303 C -0.06515 9.16871 4.19019 C -1.36459 8.31717 4.36981 C -1.3708 7.10147 3.43184 C -1.4979 7.85776 5.79825 C -2.20867 7.23606 8.03898 C -0.8901 7.00817 7.76456 C 2.99759 4.74724 11.27108 C 0.11057 6.43133 8.68149 C -0.1078 6.40159 10.06414 C 0.83311 5.8472 10.91692 C 2.01793 5.31933 10.39129 C 2.25196 5.35187 9.01239 C 1.30172 5.90507 8.16832 C 0.05899 9.6536 2.74838 C 1.18443 9.32954 1.99291 C 1.30793 9.80546 0.69772 C 0.34557 10.60537 0.10415 C -0.78287 10.93502 0.84655 C -0.90461 10.45818 2.14037 H 4.03878 11.80546 5.99565 H 0.81401 12.51297 3.46133 H 0.91309 7.9544 5.31829 H -2.22034 8.95336 4.13334 H -2.757 7.02236 8.94426 H -1.01101 6.82947 10.48506 H 0.65867 5.82956 11.98653 H 3.17117 4.94354 8.60824 H 1.47698 5.92691 7.09925 H 1.95954 8.71133 2.42528 H 0.47717 10.96038 -0.91068 H -1.56771 11.55759 0.43398 H -0.94521 11.04564 4.89646 H -0.21382 10.05973 6.17486 H -0.48962 6.4825 3.6129 H -2.26566 6.49751 3.59867 H -1.3629 7.42354 2.38815 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992424 7.926255 6.674476 2 9 0 -2.012817 10.810202 2.836194 3 9 0 2.405685 9.478115 -0.005476 4 8 0 1.073159 8.394346 4.464422 5 7 0 1.118382 11.165201 5.087062 6 7 0 2.145385 10.901985 5.926415 7 7 0 2.710392 12.537569 4.470293 8 7 0 -0.510280 7.358257 6.485307 9 7 0 3.788285 4.284560 11.982189 10 6 0 3.071115 11.749463 5.517613 11 6 0 1.475778 12.135517 4.227538 12 6 0 -0.105453 10.395133 5.143031 13 6 0 -0.065146 9.168714 4.190193 14 6 0 -1.364593 8.317171 4.369814 15 6 0 -1.370803 7.101475 3.431839 16 6 0 -1.497899 7.857756 5.798253 17 6 0 -2.208671 7.236055 8.038982 18 6 0 -0.890098 7.008174 7.764558 19 6 0 2.997591 4.747243 11.271076 20 6 0 0.110572 6.431331 8.681486 21 6 0 -0.107796 6.401586 10.064135 22 6 0 0.833109 5.847202 10.916916 23 6 0 2.017934 5.319330 10.391286 24 6 0 2.251957 5.351872 9.012392 25 6 0 1.301716 5.905067 8.168324 26 6 0 0.058989 9.653600 2.748378 27 6 0 1.184426 9.329541 1.992913 28 6 0 1.307925 9.805463 0.697718 29 6 0 0.345566 10.605367 0.104154 30 6 0 -0.782871 10.935019 0.846553 31 6 0 -0.904609 10.458184 2.140365 32 1 0 4.038777 11.805464 5.995645 33 1 0 0.814010 12.512967 3.461327 34 1 0 0.913094 7.954404 5.318292 35 1 0 -2.220337 8.953365 4.133338 36 1 0 -2.757000 7.022365 8.944260 37 1 0 -1.011011 6.829471 10.485057 38 1 0 0.658667 5.829563 11.986528 39 1 0 3.171166 4.943537 8.608243 40 1 0 1.476981 5.926910 7.099246 41 1 0 1.959538 8.711329 2.425282 42 1 0 0.477169 10.960384 -0.910678 43 1 0 -1.567714 11.557586 0.433981 44 1 0 -0.945212 11.045640 4.896464 45 1 0 -0.213818 10.059726 6.174861 46 1 0 -0.489621 6.482500 3.612903 47 1 0 -2.265657 6.497506 3.598667 48 1 0 -1.362899 7.423538 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651066 4.243906 4.788546 0.000000 5 N 5.468947 3.872575 5.517006 2.840310 0.000000 6 N 5.984283 5.181557 6.105939 3.094406 1.352232 7 N 7.657986 5.287984 5.430066 4.454982 2.190501 8 N 2.553320 5.243049 7.424750 2.768526 4.370406 9 N 9.349426 12.644604 13.137302 8.987718 10.100217 10 C 7.260975 5.823966 6.008854 4.044484 2.083243 11 C 6.608345 3.982787 5.083790 3.770222 1.344629 12 C 4.095764 3.021890 5.801195 2.419253 1.447035 13 C 4.035384 2.884652 4.878973 1.403775 2.488187 14 C 2.848529 2.997897 5.891176 2.440808 3.845892 15 C 3.718146 3.810726 5.632532 2.951388 5.044767 16 C 1.733800 4.213772 7.179610 2.945738 4.276671 17 C 1.718290 6.315211 9.541091 4.988940 5.934754 18 C 2.539867 6.324926 8.794102 4.082493 5.337026 19 C 8.192382 11.533035 12.243044 7.958350 9.108438 20 C 3.986411 7.605967 9.487557 4.750119 6.028689 21 C 4.704836 8.678026 10.824956 6.059912 6.997628 22 C 6.079100 9.900946 11.617021 6.941199 7.896182 23 C 6.761244 10.172318 11.204397 6.743593 7.944696 24 C 6.292601 9.280468 9.918239 5.597343 7.105491 25 C 4.975582 7.967314 8.988683 4.468516 6.098918 26 C 5.263942 2.374409 3.622360 2.357768 2.979378 27 C 6.429022 3.622960 2.346722 2.644868 3.598301 28 C 7.599083 4.075525 1.344141 4.029197 4.599038 29 C 7.841489 3.614965 2.350916 4.942666 5.073463 30 C 6.920944 2.342438 3.607688 4.794668 4.652920 31 C 5.597124 1.355072 4.064876 3.684051 3.643541 32 H 8.058962 6.898874 6.640557 4.772343 3.124767 33 H 6.771351 3.358742 4.874677 4.246928 2.133572 34 H 4.134380 4.783027 5.735157 0.973788 3.225652 35 H 2.847535 2.274531 6.229384 3.356968 4.116898 36 H 2.454457 7.225648 10.619878 6.051562 6.860004 37 H 4.432771 8.680722 11.346383 6.560537 7.243702 38 H 6.778236 10.755101 12.655914 7.958140 8.734014 39 H 7.115188 9.726664 9.764452 5.786274 7.437859 40 H 4.914610 7.361986 7.996913 3.632301 5.622915 41 H 6.572208 4.511510 2.587584 2.245938 3.716733 42 H 8.875730 4.501293 2.595320 5.985938 6.035395 43 H 7.359357 2.554863 4.506132 5.764092 5.387044 44 H 4.133155 2.332364 6.141226 3.360036 2.075823 45 H 3.538639 3.866046 6.737702 2.712084 2.044539 46 H 4.209713 4.653215 5.518077 2.611996 5.165898 47 H 3.468446 4.386871 6.610243 3.936398 5.954361 48 H 4.613101 3.477446 4.914564 3.344812 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463510 6.423261 0.000000 9 N 9.119311 11.211717 7.625024 0.000000 10 C 1.319967 1.359453 5.748523 9.901003 0.000000 11 C 2.203669 1.320927 5.644835 11.274743 2.087686 12 C 2.436567 3.601610 3.344878 9.963653 3.473486 13 C 3.302294 4.373929 2.956932 9.970912 4.272990 14 C 4.628630 5.867483 2.474809 10.038045 5.724821 15 C 5.747205 6.876457 3.182782 10.375918 6.759059 16 C 4.749450 6.432250 1.302664 8.885524 6.008330 17 C 6.071226 8.064662 2.305075 7.760392 7.389472 18 C 5.268272 7.374952 1.379602 6.862489 6.574176 19 C 8.195883 10.345159 6.482757 1.159722 9.063047 20 C 5.631840 7.859984 2.463301 5.387842 6.859842 21 C 6.515454 8.768326 3.726288 4.831167 7.705591 22 C 7.223434 9.478615 4.871051 3.508521 8.306493 23 C 7.149640 9.361657 5.079937 2.595354 8.136860 24 C 6.351249 8.513229 4.247551 3.509865 7.335780 25 C 5.541401 7.723334 2.868386 4.832663 6.656877 26 C 4.001429 4.279276 4.422364 11.313598 4.597196 27 C 4.343784 4.330985 5.190336 11.489889 4.673235 28 C 5.407677 4.864529 6.541473 12.805149 5.488111 29 C 6.101316 5.328131 7.210777 13.888579 6.167910 30 C 5.863512 5.282286 6.683044 13.752326 6.110264 31 C 4.881967 4.777095 5.351968 12.529900 5.373973 32 H 2.099047 2.151112 6.380544 9.615896 1.080750 33 H 3.231792 2.148228 6.121212 12.213029 3.147344 34 H 3.252167 4.995476 1.934763 8.132773 4.370270 35 H 5.106053 6.105092 3.316689 10.931868 6.142788 36 H 6.942062 8.962490 3.347689 7.717859 8.249502 37 H 6.879638 9.088928 4.065507 5.634822 8.096022 38 H 8.041440 10.281085 5.828102 3.490209 9.094613 39 H 6.614192 8.660500 4.887819 3.492649 7.475469 40 H 5.154965 7.220354 2.524853 5.646465 6.240589 41 H 4.134180 4.402949 4.941114 10.689952 4.475307 42 H 7.037911 6.035698 8.285588 14.891479 6.976685 43 H 6.662113 5.962749 7.441174 14.660994 6.884683 44 H 3.260863 3.971261 4.038611 10.877762 4.124570 45 H 2.517333 4.194790 2.735361 9.115615 3.752062 46 H 5.641582 6.902106 3.003012 9.652791 6.636841 47 H 6.653957 7.874208 3.486392 10.575008 7.729589 48 H 6.076759 6.861512 4.185445 11.332852 6.940293 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343316 1.553586 0.000000 14 C 4.761062 2.549750 1.563954 0.000000 15 C 5.837614 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967575 2.521359 1.506410 2.487575 17 C 7.218518 4.773870 4.810722 3.917151 4.684645 18 C 6.663147 4.354258 4.257295 3.669183 4.360302 19 C 10.320559 8.892721 8.892056 8.910693 9.277872 20 C 7.364725 5.317806 5.262685 4.931837 5.495667 21 C 8.333759 6.337641 6.493228 6.137939 6.787664 22 C 9.203462 7.409610 7.555667 7.334520 7.902962 23 C 9.205766 7.603731 7.590160 7.529055 7.943141 24 C 8.337573 6.779662 6.571975 6.589838 6.879540 25 C 7.374185 5.594034 5.324024 5.230309 5.568486 26 C 3.217937 2.512225 1.526222 2.538047 3.004125 27 C 3.598880 3.566864 2.532851 3.629332 3.682931 28 C 4.232842 4.701718 3.806331 4.779294 4.686422 29 C 4.541039 5.063388 4.350675 5.133843 5.128028 30 C 4.239546 4.382932 3.849012 4.427742 4.661054 31 C 3.582734 3.107833 2.563050 3.125054 3.626670 32 H 3.131150 4.459891 5.201374 6.633847 7.613420 33 H 1.080502 2.856355 3.533863 4.814184 5.835968 34 H 4.357530 2.650531 1.924606 2.493806 3.082593 35 H 4.878138 2.751529 2.166669 1.092228 2.154833 36 H 8.142985 5.731981 5.869757 4.953875 5.684592 37 H 8.572910 6.486233 6.781742 6.303528 7.067625 38 H 10.031682 8.262068 8.512149 8.264146 8.883649 39 H 8.590081 7.243192 6.917008 7.065324 7.216740 40 H 6.840578 5.127952 4.620610 4.608437 4.789504 41 H 3.899643 3.805988 2.724602 3.871229 3.833531 42 H 5.364645 6.107892 5.433514 6.185649 6.096198 43 H 4.897747 5.066030 4.698250 5.102189 5.374277 44 H 2.737971 1.090481 2.190020 2.810300 4.228793 45 H 3.309941 1.090373 2.180576 2.760249 4.196908 46 H 6.016408 4.218717 2.780142 2.168988 1.091969 47 H 6.795659 4.716253 3.511055 2.172042 1.092417 48 H 5.800362 4.242751 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614059 5.702772 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717051 3.035006 2.503597 3.719810 1.400103 22 C 5.972992 4.411784 3.775534 2.453634 2.420829 23 C 6.316695 5.203014 4.267147 1.435633 2.792489 24 C 5.538191 4.939117 3.764696 2.454221 2.420797 25 C 4.155487 3.756471 2.486749 3.720701 1.399683 26 C 3.866613 6.243180 5.749879 10.263727 6.751848 27 C 4.882789 7.242288 6.557765 10.505681 7.368161 28 C 6.138540 8.535951 7.911786 11.842148 8.749798 29 C 6.585628 8.990989 8.552687 12.886078 9.541930 30 C 5.873682 8.212568 7.955527 12.698470 9.081168 31 C 4.527070 6.846632 6.598055 11.454776 7.748058 32 H 6.802804 8.005331 7.101891 8.873146 7.178150 33 H 5.698871 7.611657 7.191977 11.227942 8.045569 34 H 2.460201 4.202808 3.182934 7.075779 3.778209 35 H 2.119957 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208443 6.611019 2.939616 37 H 4.822920 2.753722 2.729042 4.585018 2.160864 38 H 6.859963 5.077693 4.648960 2.674669 3.403797 39 H 6.179716 5.875572 4.633400 2.675694 3.403841 40 H 3.777653 4.022561 2.686044 4.594348 2.150581 41 H 4.905037 7.145910 6.287212 9.748826 6.910655 42 H 7.650944 10.058866 9.630634 13.905063 10.613968 43 H 6.516827 8.770547 8.654113 13.589165 9.854769 44 H 3.358763 5.097518 4.952790 9.790362 6.060769 45 H 2.576697 3.927786 3.506631 8.031627 4.421951 46 H 2.771950 4.807614 4.203921 8.591820 5.104252 47 H 2.697760 4.501677 4.416740 9.467368 5.611229 48 H 3.440291 5.716855 5.413121 10.250994 6.539245 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426045 1.398990 0.000000 25 C 2.413991 2.788853 2.407824 1.386158 0.000000 26 C 8.007728 9.045051 9.002078 7.908972 6.706093 27 C 8.682591 9.585820 9.343939 8.138462 7.062328 28 C 10.065804 10.969288 10.704894 9.479424 8.427519 29 C 10.820283 11.823437 11.686064 10.516189 9.382850 30 C 10.294249 11.397784 11.422889 10.347108 9.124377 31 C 8.937395 10.065221 10.150211 9.124861 7.869881 32 H 7.934014 8.366367 8.091687 7.344545 6.857603 33 H 9.044102 10.000930 10.060923 9.174056 8.127609 34 H 5.096713 5.982582 5.822332 4.712972 3.531783 35 H 6.793288 8.061558 8.386362 7.535074 6.162637 36 H 2.942409 4.261603 5.272021 5.280610 4.280608 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407675 3.872712 39 H 3.872612 3.407799 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083569 41 H 8.243838 9.032160 8.658307 7.400100 6.425758 42 H 11.898376 12.890435 12.725166 11.535710 10.424221 43 H 11.020688 12.176385 12.284976 11.255661 10.000233 44 H 6.998095 8.150584 8.471359 7.718921 6.494555 45 H 5.340382 6.428725 6.725348 6.024576 4.850972 46 H 6.463028 7.449955 7.320333 6.160280 4.928912 47 H 6.816732 7.973833 8.116460 7.143510 5.827426 48 H 7.844774 8.946910 8.939126 7.825575 6.543423 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393900 1.384248 32 H 5.569019 5.504487 6.286938 7.056182 7.107680 33 H 3.042093 3.525287 3.900265 3.889600 3.446301 34 H 3.197064 3.608707 4.993197 5.876813 5.635318 35 H 2.757493 4.039225 4.997818 5.054433 4.098319 36 H 7.296722 8.317399 9.605972 10.030518 9.207546 37 H 8.305228 9.120680 10.489328 11.129278 10.478947 38 H 10.016301 10.601821 11.986098 12.810041 12.338669 39 H 8.136852 8.182100 9.470290 10.599994 10.572422 40 H 5.901608 6.143136 7.486743 8.491135 8.323717 41 H 2.145775 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162453 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988855 4.923833 4.982588 4.054673 45 H 3.461235 4.469558 5.690294 6.120794 5.429625 46 H 3.332304 3.678647 4.771955 5.477854 5.250106 47 H 4.010972 4.743621 5.668207 5.992047 5.428103 48 H 2.669215 3.205920 3.957830 4.273115 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412130 0.000000 33 H 2.986758 4.162025 0.000000 34 H 4.435333 5.005933 4.923275 0.000000 35 H 2.822687 7.125950 4.725423 3.495773 0.000000 36 H 7.844055 8.817877 8.541743 5.242703 5.211692 37 H 9.100152 8.391405 9.217679 5.626999 6.805713 38 H 10.991583 9.111927 10.833793 7.003217 8.928572 39 H 9.426384 7.393542 9.452153 4.998799 8.072905 40 H 7.127055 6.506776 7.553154 2.756900 5.623718 41 H 3.366900 5.161821 4.103422 3.168199 4.521879 42 H 3.386795 7.816426 4.651710 6.930080 6.061911 43 H 2.135448 7.901031 3.968650 6.556968 4.570900 44 H 2.818304 5.160008 2.703244 3.631388 2.566305 45 H 4.112556 4.600466 3.799748 2.536932 3.068871 46 H 4.259888 7.383617 6.171625 2.653764 3.061275 47 H 4.434644 8.582879 6.759363 3.896681 2.513796 48 H 3.079042 7.835396 5.638523 3.748029 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.727045 2.458059 0.000000 39 H 6.291072 4.956792 4.302383 0.000000 40 H 4.746651 4.297492 4.956273 2.472723 0.000000 41 H 8.221642 8.793493 10.070465 7.341206 5.461849 42 H 11.094487 12.212367 13.881505 11.578857 9.512853 43 H 9.716351 11.121561 13.085426 11.533481 9.241236 44 H 5.987818 7.000913 8.947005 8.243636 6.076238 45 H 4.833519 5.444984 7.240924 6.599610 4.559984 46 H 5.818576 6.900633 8.477175 6.381472 4.041137 47 H 5.393724 7.007618 8.908088 7.554450 5.156256 48 H 6.714692 8.126297 9.937627 8.086888 5.700814 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471389 5.979409 4.534683 0.000000 45 H 4.538832 7.175898 6.085583 1.772361 0.000000 46 H 3.518025 6.438083 6.084762 4.762073 4.408655 47 H 4.912242 6.911915 6.008891 4.910537 4.851415 48 H 3.563478 5.174685 4.577233 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 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): 0.2321112 0.0729818 0.0655298 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 3126.5294341428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869800593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 73. Error on total polarization charges = 0.01791 SCF Done: E(RwB97XD) = -1795.39558565 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0034 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 0.14280099D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 73. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 9 was old state 2 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9015 1.0438 -1.4568 6.8276 0.7651 2 -0.0626 -0.1418 0.6460 0.4413 0.0532 3 -0.1854 0.6191 -1.1325 1.7004 0.2179 4 0.0608 0.2523 -0.4484 0.2684 0.0347 5 0.1016 0.1050 -0.2621 0.0900 0.0127 6 -0.1023 0.0369 0.4687 0.2315 0.0334 7 0.6807 -0.4703 0.3199 0.7869 0.1142 8 0.7516 -0.0832 -1.2845 2.2219 0.3281 9 -0.2385 0.1210 -0.0954 0.0806 0.0120 10 -0.0877 -0.2572 0.4317 0.2602 0.0402 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3197 -0.1749 0.2443 0.1925 0.7634 2 0.0116 0.0258 -0.1165 0.0144 0.0529 3 0.0350 -0.1197 0.2195 0.0637 0.2210 4 -0.0133 -0.0485 0.0868 0.0101 0.0346 5 -0.0215 -0.0225 0.0552 0.0040 0.0127 6 0.0231 -0.0052 -0.1004 0.0106 0.0328 7 -0.1487 0.1028 -0.0701 0.0376 0.1152 8 -0.1664 0.0200 0.2861 0.1100 0.3309 9 0.0529 -0.0274 0.0202 0.0040 0.0119 10 0.0206 0.0609 -0.1001 0.0141 0.0407 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7890 5.1182 -3.8235 2 -1.9135 -0.1201 -0.2520 3 4.7356 0.9665 -0.3982 4 2.1926 1.1064 0.6977 5 0.5632 -0.0444 -0.4422 6 -0.7623 0.7348 -0.1635 7 -2.7752 -2.9028 1.6565 8 2.9624 -3.7738 2.0661 9 0.8653 1.1258 -0.7051 10 -1.8272 -0.1392 0.1637 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0514 -4.2410 8.2768 3.6046 5.7945 -0.0445 2 -0.0658 0.7759 -3.4636 0.2119 0.0359 -1.1613 3 0.8045 -3.7549 3.4238 0.2770 0.4046 2.5127 4 0.8213 -1.0295 2.7103 -0.8857 0.4134 -0.1206 5 -0.1331 -0.7104 1.5129 -0.4441 -0.2251 0.6370 6 -0.0029 -0.1582 -3.4404 0.3205 0.2449 -1.1461 7 -0.7050 2.4343 -1.8552 -1.4026 -2.8108 0.8504 8 -0.1552 0.1661 8.8911 -1.8403 -2.4457 4.0830 9 0.1367 -0.6622 -0.9924 0.8497 0.5866 0.5555 10 0.2788 2.0010 -2.4274 0.3120 0.3366 -0.8988 <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 1 136.3164 45.8343 -91.1241 30.3422 89.67 2 1.2778 36.0752 -21.2643 5.3629 88.98 3 -172.6538 193.4573 -158.9330 -46.0431 91.76 4 -91.1242 200.5282 -190.5685 -27.0548 94.98 5 -88.8377 -43.0990 12.8036 -39.7110 141.42 6 -29.9335 7.4959 6.2170 -5.4068 92.57 7 -44.2799 116.9698 -78.4094 -1.9065 90.12 8 60.6898 -86.7006 98.8682 24.2858 89.25 9 -18.8174 69.4876 -48.4569 0.7378 89.60 10 -116.9260 -62.8887 -10.7767 -63.5305 106.57 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 7784.5319 -3777.9137 -3938.8944 22.5746 2 -84.6468 -12.0417 115.1406 6.1507 3 621.0363 -423.1613 -318.9420 -40.3556 4 -94.2010 -197.3877 221.2402 -23.4495 5 -40.4522 3.2947 -81.9545 -39.7040 6 -55.1340 -19.1663 54.2087 -6.6972 7 1335.8706 -965.4823 -374.7863 -1.4660 8 -1574.5837 -222.0163 1876.8295 26.7431 9 145.9058 -96.3478 -47.5618 0.6654 10 -113.3314 -25.3253 -49.9732 -62.8766 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6079 -0.1825 -0.3559 1.1464 0.7643 2 -0.0007 -0.0037 -0.0752 0.0796 0.0531 3 -0.0065 -0.0741 -0.2486 0.3291 0.2194 4 -0.0008 -0.0122 -0.0389 0.0520 0.0346 5 -0.0022 -0.0024 -0.0145 0.0190 0.0127 6 -0.0024 -0.0002 -0.0471 0.0496 0.0331 7 -0.1012 -0.0484 -0.0224 0.1720 0.1147 8 -0.1250 -0.0017 -0.3676 0.4943 0.3295 9 -0.0126 -0.0033 -0.0019 0.0179 0.0119 10 -0.0018 -0.0157 -0.0432 0.0607 0.0404 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5740 eV 271.07 nm f=0.7651 =0.000 113 -> 114 0.67864 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.22749602 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 4.9210 eV 251.95 nm f=0.0532 =0.000 109 -> 114 0.50624 113 -> 115 -0.32959 113 -> 116 -0.16985 113 -> 117 0.19853 113 -> 118 -0.10709 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2298 eV 237.07 nm f=0.2179 =0.000 109 -> 114 0.14323 110 -> 120 0.17181 112 -> 115 -0.17630 112 -> 116 0.44353 113 -> 115 0.34144 113 -> 117 0.13528 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2742 eV 235.08 nm f=0.0347 =0.000 108 -> 115 0.10116 109 -> 114 0.18020 110 -> 120 -0.14982 112 -> 115 0.16222 112 -> 116 -0.32050 113 -> 115 0.40733 113 -> 116 0.11638 113 -> 117 0.20163 113 -> 118 -0.12959 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7410 eV 215.96 nm f=0.0127 =0.000 103 -> 114 -0.11743 103 -> 115 0.14668 105 -> 115 -0.13871 107 -> 114 0.31947 107 -> 115 -0.42639 107 -> 117 -0.18977 107 -> 118 0.12677 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8807 eV 210.83 nm f=0.0334 =0.000 108 -> 114 0.11787 109 -> 114 0.10842 113 -> 117 -0.10273 113 -> 118 0.22795 113 -> 119 0.17775 113 -> 122 -0.16987 113 -> 124 -0.28505 113 -> 125 0.21948 113 -> 127 0.17468 113 -> 131 -0.20516 113 -> 136 -0.10338 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9217 eV 209.37 nm f=0.1142 =0.000 104 -> 115 -0.19213 106 -> 114 0.13509 108 -> 114 0.44887 109 -> 114 -0.18128 110 -> 114 0.18497 111 -> 114 -0.10699 112 -> 114 -0.11190 113 -> 117 0.19828 113 -> 118 -0.10424 113 -> 133 -0.10550 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0280 eV 205.68 nm f=0.3281 =0.000 108 -> 114 -0.20982 109 -> 114 -0.31158 112 -> 120 0.10387 113 -> 115 -0.10402 113 -> 116 -0.18678 113 -> 117 0.38345 113 -> 119 0.12665 113 -> 124 -0.11114 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0609 eV 204.56 nm f=0.0120 =0.000 110 -> 115 0.17089 110 -> 116 -0.38537 112 -> 120 0.39044 112 -> 121 0.18160 112 -> 123 0.14623 113 -> 117 -0.12397 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3011 eV 196.77 nm f=0.0402 =0.000 101 -> 114 0.11662 103 -> 114 -0.16404 104 -> 114 0.10936 105 -> 114 0.13368 107 -> 114 0.44942 107 -> 115 0.26679 107 -> 133 -0.14430 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07334 -24.83995 -24.83164 -19.25801 -14.53099 Alpha occ. eigenvalues -- -14.46677 -14.45861 -14.44735 -14.43508 -10.39014 Alpha occ. eigenvalues -- -10.38632 -10.38235 -10.37772 -10.35920 -10.34855 Alpha occ. eigenvalues -- -10.34452 -10.34305 -10.34263 -10.33783 -10.33497 Alpha occ. eigenvalues -- -10.33126 -10.32627 -10.32511 -10.32088 -10.32023 Alpha occ. eigenvalues -- -10.31473 -10.31340 -10.31259 -10.31050 -10.30929 Alpha occ. eigenvalues -- -10.28477 -8.11312 -6.06122 -6.05757 -6.05472 Alpha occ. eigenvalues -- -1.35256 -1.34637 -1.19769 -1.15420 -1.09708 Alpha occ. eigenvalues -- -1.02750 -1.01903 -0.99413 -0.99337 -0.95742 Alpha occ. eigenvalues -- -0.93778 -0.92274 -0.91212 -0.88878 -0.87744 Alpha occ. eigenvalues -- -0.86911 -0.85086 -0.84062 -0.78259 -0.76751 Alpha occ. eigenvalues -- -0.75190 -0.74243 -0.73417 -0.73101 -0.71304 Alpha occ. eigenvalues -- -0.69972 -0.69530 -0.66655 -0.66449 -0.65031 Alpha occ. eigenvalues -- -0.64345 -0.63976 -0.62511 -0.61948 -0.60281 Alpha occ. eigenvalues -- -0.59194 -0.58697 -0.57978 -0.57440 -0.57118 Alpha occ. eigenvalues -- -0.56063 -0.55831 -0.54789 -0.54498 -0.54192 Alpha occ. eigenvalues -- -0.53309 -0.53147 -0.53022 -0.52385 -0.52023 Alpha occ. eigenvalues -- -0.51314 -0.50562 -0.50163 -0.49664 -0.48723 Alpha occ. eigenvalues -- -0.47985 -0.47569 -0.47286 -0.46599 -0.46251 Alpha occ. eigenvalues -- -0.45795 -0.45548 -0.45045 -0.44254 -0.43608 Alpha occ. eigenvalues -- -0.43181 -0.43048 -0.39608 -0.38905 -0.38257 Alpha occ. eigenvalues -- -0.37949 -0.37839 -0.37449 -0.35928 -0.35401 Alpha occ. eigenvalues -- -0.34975 -0.33246 -0.31507 Alpha virt. eigenvalues -- -0.01538 0.01842 0.02778 0.03459 0.03739 Alpha virt. eigenvalues -- 0.04271 0.04628 0.04634 0.05130 0.05206 Alpha virt. eigenvalues -- 0.05476 0.05964 0.06274 0.06866 0.06904 Alpha virt. eigenvalues -- 0.07137 0.07185 0.07579 0.08025 0.08330 Alpha virt. eigenvalues -- 0.08775 0.08921 0.09013 0.09507 0.09825 Alpha virt. eigenvalues -- 0.10044 0.10174 0.10461 0.10772 0.11343 Alpha virt. eigenvalues -- 0.11747 0.11832 0.12255 0.12669 0.12905 Alpha virt. eigenvalues -- 0.12949 0.13366 0.13564 0.14071 0.14243 Alpha virt. eigenvalues -- 0.14446 0.14674 0.15054 0.15217 0.15483 Alpha virt. eigenvalues -- 0.15554 0.15759 0.16086 0.16231 0.16664 Alpha virt. eigenvalues -- 0.16829 0.16996 0.17209 0.17399 0.17554 Alpha virt. eigenvalues -- 0.17693 0.17829 0.17929 0.18277 0.18353 Alpha virt. eigenvalues -- 0.18623 0.18795 0.19065 0.19463 0.19557 Alpha virt. eigenvalues -- 0.19691 0.19727 0.19864 0.20042 0.20370 Alpha virt. eigenvalues -- 0.20805 0.21046 0.21250 0.21361 0.21438 Alpha virt. eigenvalues -- 0.21841 0.22050 0.22314 0.22531 0.22743 Alpha virt. eigenvalues -- 0.23017 0.23347 0.23473 0.23594 0.23773 Alpha virt. eigenvalues -- 0.24052 0.24387 0.24481 0.24740 0.24828 Alpha virt. eigenvalues -- 0.25249 0.25451 0.25631 0.26036 0.26243 Alpha virt. eigenvalues -- 0.26394 0.26579 0.26885 0.27195 0.27366 Alpha virt. eigenvalues -- 0.27510 0.27666 0.28120 0.28385 0.28709 Alpha virt. eigenvalues -- 0.28941 0.29098 0.29277 0.29490 0.29913 Alpha virt. eigenvalues -- 0.30232 0.30494 0.30566 0.30894 0.31017 Alpha virt. eigenvalues -- 0.31207 0.31483 0.31579 0.31730 0.32085 Alpha virt. eigenvalues -- 0.32276 0.32417 0.32533 0.32761 0.32835 Alpha virt. eigenvalues -- 0.32980 0.33333 0.33447 0.33676 0.33913 Alpha virt. eigenvalues -- 0.34217 0.34345 0.34348 0.34626 0.34982 Alpha virt. eigenvalues -- 0.35215 0.35372 0.35526 0.35778 0.36079 Alpha virt. eigenvalues -- 0.36312 0.36427 0.36859 0.37133 0.37377 Alpha virt. eigenvalues -- 0.37672 0.37754 0.38312 0.38562 0.38666 Alpha virt. eigenvalues -- 0.39430 0.39560 0.39690 0.39985 0.40352 Alpha virt. eigenvalues -- 0.40483 0.40663 0.41095 0.41468 0.41699 Alpha virt. eigenvalues -- 0.42149 0.42295 0.42432 0.43014 0.43254 Alpha virt. eigenvalues -- 0.43698 0.44231 0.44390 0.44678 0.45131 Alpha virt. eigenvalues -- 0.45350 0.45521 0.46026 0.46679 0.47019 Alpha virt. eigenvalues -- 0.47273 0.47796 0.47834 0.48081 0.48398 Alpha virt. eigenvalues -- 0.48679 0.48774 0.48855 0.49368 0.49737 Alpha virt. eigenvalues -- 0.50139 0.50528 0.50970 0.51383 0.51988 Alpha virt. eigenvalues -- 0.52094 0.52231 0.52423 0.52905 0.53246 Alpha virt. eigenvalues -- 0.53506 0.54036 0.54153 0.54358 0.54884 Alpha virt. eigenvalues -- 0.54951 0.55066 0.55658 0.56275 0.56591 Alpha virt. eigenvalues -- 0.56677 0.56938 0.57022 0.57827 0.58147 Alpha virt. eigenvalues -- 0.58479 0.58829 0.58973 0.59366 0.59728 Alpha virt. eigenvalues -- 0.60277 0.60716 0.60825 0.61406 0.61767 Alpha virt. eigenvalues -- 0.62267 0.62363 0.63067 0.63261 0.63423 Alpha virt. eigenvalues -- 0.63691 0.64012 0.64932 0.65310 0.65374 Alpha virt. eigenvalues -- 0.65768 0.66327 0.66621 0.66990 0.67058 Alpha virt. eigenvalues -- 0.67332 0.67637 0.67942 0.68555 0.68913 Alpha virt. eigenvalues -- 0.69245 0.69594 0.69739 0.70452 0.70716 Alpha virt. eigenvalues -- 0.70796 0.71373 0.71577 0.72140 0.72273 Alpha virt. eigenvalues -- 0.72688 0.72890 0.73027 0.73605 0.73787 Alpha virt. eigenvalues -- 0.74300 0.74757 0.74849 0.75066 0.75416 Alpha virt. eigenvalues -- 0.75628 0.75969 0.76323 0.76708 0.77015 Alpha virt. eigenvalues -- 0.77449 0.78039 0.78373 0.78427 0.79177 Alpha virt. eigenvalues -- 0.79534 0.79960 0.80236 0.80474 0.80863 Alpha virt. eigenvalues -- 0.81224 0.81456 0.81531 0.81772 0.82156 Alpha virt. eigenvalues -- 0.82301 0.82812 0.83100 0.83643 0.83677 Alpha virt. eigenvalues -- 0.84012 0.84355 0.84692 0.85086 0.85211 Alpha virt. eigenvalues -- 0.85488 0.86050 0.86156 0.86900 0.86975 Alpha virt. eigenvalues -- 0.87171 0.87678 0.88156 0.88679 0.88831 Alpha virt. eigenvalues -- 0.89097 0.89334 0.89709 0.89912 0.90258 Alpha virt. eigenvalues -- 0.90564 0.90905 0.91158 0.91520 0.91820 Alpha virt. eigenvalues -- 0.92456 0.92554 0.93377 0.93389 0.94017 Alpha virt. eigenvalues -- 0.94537 0.94804 0.95029 0.95509 0.95809 Alpha virt. eigenvalues -- 0.96076 0.96523 0.96653 0.96700 0.97231 Alpha virt. eigenvalues -- 0.97291 0.97545 0.97846 0.98026 0.98517 Alpha virt. eigenvalues -- 0.98832 0.99260 0.99890 1.00175 1.00658 Alpha virt. eigenvalues -- 1.00809 1.01062 1.01426 1.02210 1.02284 Alpha virt. eigenvalues -- 1.02700 1.02971 1.03183 1.03426 1.03801 Alpha virt. eigenvalues -- 1.04232 1.04760 1.05382 1.05455 1.05695 Alpha virt. eigenvalues -- 1.06201 1.06696 1.07096 1.07475 1.07741 Alpha virt. eigenvalues -- 1.07852 1.08354 1.08699 1.09335 1.09848 Alpha virt. eigenvalues -- 1.10363 1.10548 1.10998 1.11247 1.11706 Alpha virt. eigenvalues -- 1.12484 1.12833 1.13164 1.13450 1.13640 Alpha virt. eigenvalues -- 1.14117 1.15019 1.15186 1.15584 1.16012 Alpha virt. eigenvalues -- 1.16560 1.17422 1.17861 1.18014 1.18620 Alpha virt. eigenvalues -- 1.18893 1.19448 1.19635 1.20150 1.20425 Alpha virt. eigenvalues -- 1.21169 1.21990 1.23080 1.23458 1.24171 Alpha virt. eigenvalues -- 1.24324 1.24733 1.25322 1.25750 1.26373 Alpha virt. eigenvalues -- 1.26602 1.26921 1.27698 1.28116 1.28493 Alpha virt. eigenvalues -- 1.29125 1.29296 1.29998 1.30538 1.30881 Alpha virt. eigenvalues -- 1.31545 1.32196 1.32628 1.33244 1.33423 Alpha virt. eigenvalues -- 1.34143 1.34835 1.35421 1.35773 1.36329 Alpha virt. eigenvalues -- 1.37512 1.37718 1.38252 1.38800 1.38967 Alpha virt. eigenvalues -- 1.40071 1.40619 1.41669 1.41942 1.42638 Alpha virt. eigenvalues -- 1.42853 1.43419 1.43682 1.44206 1.44761 Alpha virt. eigenvalues -- 1.44997 1.46935 1.47370 1.47745 1.48129 Alpha virt. eigenvalues -- 1.48613 1.49553 1.49763 1.50370 1.50422 Alpha virt. eigenvalues -- 1.51060 1.51914 1.51957 1.52179 1.52369 Alpha virt. eigenvalues -- 1.53285 1.53868 1.54630 1.54896 1.55524 Alpha virt. eigenvalues -- 1.56048 1.56561 1.57336 1.57531 1.58238 Alpha virt. eigenvalues -- 1.58625 1.59681 1.60240 1.60392 1.60852 Alpha virt. eigenvalues -- 1.61416 1.61603 1.62609 1.64237 1.64863 Alpha virt. eigenvalues -- 1.65679 1.65982 1.66118 1.66369 1.67951 Alpha virt. eigenvalues -- 1.68477 1.68890 1.69941 1.70999 1.71939 Alpha virt. eigenvalues -- 1.72990 1.73552 1.75129 1.75575 1.75755 Alpha virt. eigenvalues -- 1.76578 1.77131 1.77700 1.79133 1.79843 Alpha virt. eigenvalues -- 1.80258 1.81164 1.81380 1.82050 1.82608 Alpha virt. eigenvalues -- 1.84186 1.85346 1.85897 1.86210 1.87434 Alpha virt. eigenvalues -- 1.87848 1.88274 1.88911 1.89835 1.90405 Alpha virt. eigenvalues -- 1.91967 1.92825 1.93318 1.94657 1.95345 Alpha virt. eigenvalues -- 1.96072 1.96356 1.97231 1.97347 1.98620 Alpha virt. eigenvalues -- 1.98809 1.99509 2.01419 2.02688 2.04074 Alpha virt. eigenvalues -- 2.04776 2.05277 2.06971 2.07963 2.08285 Alpha virt. eigenvalues -- 2.08549 2.09913 2.10460 2.10810 2.12762 Alpha virt. eigenvalues -- 2.13073 2.13316 2.14568 2.15008 2.15729 Alpha virt. eigenvalues -- 2.17032 2.17540 2.18499 2.18831 2.19358 Alpha virt. eigenvalues -- 2.20034 2.21353 2.23173 2.23908 2.24829 Alpha virt. eigenvalues -- 2.25280 2.26206 2.27313 2.27611 2.28710 Alpha virt. eigenvalues -- 2.30246 2.31877 2.33618 2.34178 2.35685 Alpha virt. eigenvalues -- 2.36107 2.37742 2.38856 2.39292 2.39880 Alpha virt. eigenvalues -- 2.41533 2.42894 2.44366 2.45188 2.45694 Alpha virt. eigenvalues -- 2.46474 2.47565 2.48625 2.49808 2.50172 Alpha virt. eigenvalues -- 2.51137 2.53589 2.53905 2.54509 2.56148 Alpha virt. eigenvalues -- 2.56503 2.58030 2.58891 2.59921 2.61417 Alpha virt. eigenvalues -- 2.62136 2.62707 2.63285 2.64193 2.64545 Alpha virt. eigenvalues -- 2.65875 2.67482 2.68846 2.69680 2.70725 Alpha virt. eigenvalues -- 2.72674 2.73782 2.74992 2.76303 2.76657 Alpha virt. eigenvalues -- 2.77622 2.78802 2.79993 2.83100 2.84113 Alpha virt. eigenvalues -- 2.86064 2.87746 2.88400 2.92145 2.92287 Alpha virt. eigenvalues -- 2.92800 2.94342 2.97505 2.97715 2.98336 Alpha virt. eigenvalues -- 2.98618 2.98828 3.00122 3.00602 3.01133 Alpha virt. eigenvalues -- 3.01816 3.02776 3.03370 3.04008 3.04869 Alpha virt. eigenvalues -- 3.05486 3.05718 3.06954 3.07286 3.07781 Alpha virt. eigenvalues -- 3.10644 3.11316 3.12719 3.12914 3.13686 Alpha virt. eigenvalues -- 3.16070 3.16521 3.18090 3.18915 3.19949 Alpha virt. eigenvalues -- 3.20107 3.21349 3.22793 3.22809 3.23385 Alpha virt. eigenvalues -- 3.24031 3.24799 3.26358 3.27040 3.27709 Alpha virt. eigenvalues -- 3.28230 3.28639 3.30550 3.31551 3.32056 Alpha virt. eigenvalues -- 3.33384 3.34499 3.35400 3.36166 3.36768 Alpha virt. eigenvalues -- 3.38050 3.38448 3.38777 3.39924 3.40268 Alpha virt. eigenvalues -- 3.42008 3.42344 3.42855 3.43876 3.44734 Alpha virt. eigenvalues -- 3.45192 3.45525 3.45989 3.47020 3.48579 Alpha virt. eigenvalues -- 3.48873 3.49237 3.49624 3.50129 3.50524 Alpha virt. eigenvalues -- 3.51295 3.51903 3.52394 3.53101 3.53208 Alpha virt. eigenvalues -- 3.53863 3.54518 3.55138 3.55909 3.56755 Alpha virt. eigenvalues -- 3.56945 3.57170 3.57883 3.58193 3.58748 Alpha virt. eigenvalues -- 3.59543 3.61074 3.61399 3.61478 3.62511 Alpha virt. eigenvalues -- 3.63022 3.64076 3.64752 3.65124 3.66153 Alpha virt. eigenvalues -- 3.66627 3.67080 3.68063 3.68291 3.68724 Alpha virt. eigenvalues -- 3.69378 3.69723 3.69952 3.70796 3.71028 Alpha virt. eigenvalues -- 3.72029 3.72318 3.72881 3.73520 3.74370 Alpha virt. eigenvalues -- 3.74515 3.75119 3.75714 3.76782 3.76840 Alpha virt. eigenvalues -- 3.77617 3.78627 3.78669 3.78981 3.79944 Alpha virt. eigenvalues -- 3.80679 3.80887 3.81209 3.81815 3.83171 Alpha virt. eigenvalues -- 3.83204 3.84491 3.85935 3.86463 3.86893 Alpha virt. eigenvalues -- 3.87195 3.87497 3.87950 3.89393 3.90312 Alpha virt. eigenvalues -- 3.90940 3.92052 3.92940 3.93735 3.94234 Alpha virt. eigenvalues -- 3.95048 3.96425 3.96790 3.97398 3.97495 Alpha virt. eigenvalues -- 3.98946 3.99075 4.00346 4.01570 4.01827 Alpha virt. eigenvalues -- 4.02764 4.04443 4.06362 4.07363 4.07617 Alpha virt. eigenvalues -- 4.10148 4.10386 4.11704 4.11965 4.13238 Alpha virt. eigenvalues -- 4.14093 4.15194 4.16185 4.16406 4.17254 Alpha virt. eigenvalues -- 4.17351 4.17884 4.18862 4.20318 4.21468 Alpha virt. eigenvalues -- 4.22433 4.22762 4.25033 4.25858 4.26426 Alpha virt. eigenvalues -- 4.27901 4.29220 4.29605 4.31490 4.32963 Alpha virt. eigenvalues -- 4.34776 4.35104 4.39893 4.41627 4.42690 Alpha virt. eigenvalues -- 4.46199 4.49597 4.51527 4.53885 4.60834 Alpha virt. eigenvalues -- 4.61348 4.62204 4.64222 4.66532 4.69143 Alpha virt. eigenvalues -- 4.74549 4.77962 4.79222 4.84970 4.88765 Alpha virt. eigenvalues -- 4.90275 4.91991 4.92117 4.94090 4.95653 Alpha virt. eigenvalues -- 4.99639 5.05911 5.08742 5.11727 5.13073 Alpha virt. eigenvalues -- 5.15494 5.16161 5.17646 5.19765 5.20461 Alpha virt. eigenvalues -- 5.21347 5.22687 5.24242 5.27102 5.28277 Alpha virt. eigenvalues -- 5.31138 5.32521 5.36468 5.38893 5.39832 Alpha virt. eigenvalues -- 5.42043 5.44735 5.47281 5.51208 5.57110 Alpha virt. eigenvalues -- 5.63070 5.64104 5.70772 5.73561 5.80250 Alpha virt. eigenvalues -- 5.84640 5.90300 6.05503 6.07686 6.47648 Alpha virt. eigenvalues -- 6.55198 6.62409 6.74029 6.89448 6.95860 Alpha virt. eigenvalues -- 7.10198 7.23247 7.27641 7.39305 7.62373 Alpha virt. eigenvalues -- 8.27582 8.35502 8.36355 8.36998 8.39507 Alpha virt. eigenvalues -- 8.39910 8.44824 8.45351 8.46867 8.47319 Alpha virt. eigenvalues -- 8.49841 8.51017 8.52051 8.52963 8.53334 Alpha virt. eigenvalues -- 8.56280 8.58743 8.58987 8.59886 8.60885 Alpha virt. eigenvalues -- 8.61689 8.62269 8.63417 8.64815 8.65251 Alpha virt. eigenvalues -- 8.66579 8.67923 8.68544 8.69525 8.72169 Alpha virt. eigenvalues -- 8.75764 8.76736 8.77187 8.79065 8.79982 Alpha virt. eigenvalues -- 8.81359 8.81524 8.84633 8.85886 8.86746 Alpha virt. eigenvalues -- 8.87424 8.88702 8.89738 8.92015 8.94456 Alpha virt. eigenvalues -- 8.95129 8.97289 8.98592 9.01087 9.01900 Alpha virt. eigenvalues -- 9.05501 9.08565 9.18323 9.25402 9.29451 Alpha virt. eigenvalues -- 9.32066 9.35777 9.38824 9.61308 9.69139 Alpha virt. eigenvalues -- 9.86612 9.91348 17.48725 17.87822 17.99420 Alpha virt. eigenvalues -- 23.83996 23.87464 23.99616 24.05048 24.12006 Alpha virt. eigenvalues -- 24.14420 24.16042 24.16587 24.17525 24.19715 Alpha virt. eigenvalues -- 24.20686 24.21311 24.22702 24.24388 24.27943 Alpha virt. eigenvalues -- 24.29723 24.31803 24.32647 24.33944 24.37957 Alpha virt. eigenvalues -- 24.39214 24.43101 35.75201 35.76543 35.87045 Alpha virt. eigenvalues -- 35.88715 36.01155 50.32405 67.01678 67.05642 Alpha virt. eigenvalues -- 189.58262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.772551 -0.006919 0.000006 0.018368 -0.016180 -0.002230 2 F -0.006919 9.253524 0.000172 -0.003583 -0.000855 -0.001511 3 F 0.000006 0.000172 9.320361 0.002921 0.000789 0.000119 4 O 0.018368 -0.003583 0.002921 8.515195 0.057167 -0.040944 5 N -0.016180 -0.000855 0.000789 0.057167 6.655360 -0.172093 6 N -0.002230 -0.001511 0.000119 -0.040944 -0.172093 7.348443 7 N 0.000263 -0.000310 0.001181 -0.004836 0.031294 -0.019558 8 N -0.213989 0.000026 -0.000024 0.029181 -0.006421 0.002381 9 N 0.000044 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005138 -0.002172 0.001249 0.014250 -0.010368 0.327748 11 C -0.010184 -0.007276 -0.014326 -0.033772 0.289492 -0.176242 12 C 0.183345 -0.066360 -0.000450 0.002153 -0.395381 -0.086129 13 C 0.146896 -0.110808 -0.036931 0.087717 -0.120010 0.004407 14 C 0.194349 -0.024893 0.003634 -0.028310 -0.011960 -0.041598 15 C -0.149116 -0.029649 -0.003284 0.085015 -0.005765 0.000506 16 C -1.497364 0.026257 0.000133 0.049957 0.009635 -0.006015 17 C -3.178693 -0.002018 -0.000003 -0.055207 0.012587 0.017798 18 C 2.753105 0.005279 0.000014 -0.023390 -0.000583 -0.016706 19 C -0.014504 -0.000000 -0.000000 -0.000265 -0.000146 0.000170 20 C 0.280446 -0.000038 -0.000001 0.001393 -0.001659 0.001415 21 C -0.209791 -0.000017 -0.000000 -0.001604 0.000150 0.002331 22 C -0.036003 -0.000002 -0.000000 0.001833 -0.000614 0.000803 23 C -0.031543 -0.000001 0.000000 0.000683 -0.000643 0.000353 24 C -0.056788 -0.000001 0.000001 -0.002044 0.001976 -0.001543 25 C 0.315046 0.000100 -0.000002 0.029740 -0.001747 -0.008687 26 C -0.049257 0.021664 -0.071491 -0.089120 0.039453 0.117997 27 C 0.046286 0.019049 -0.036186 -0.070067 0.152247 0.044974 28 C 0.019235 0.000347 0.321951 0.070803 0.049844 -0.008892 29 C -0.005751 0.080162 -0.189166 0.031313 0.025420 0.015665 30 C -0.022650 -0.009656 0.033656 -0.010397 0.046708 -0.016472 31 C -0.097688 0.164047 0.014533 -0.050161 0.108273 -0.005219 32 H 0.000349 -0.000047 -0.000036 0.001217 0.011992 -0.043881 33 H -0.000190 0.002509 -0.001781 -0.002065 -0.075056 0.006132 34 H 0.006727 -0.001469 0.000555 0.022694 -0.072624 0.102974 35 H -0.150527 0.018398 0.000173 -0.014867 -0.003798 -0.008083 36 H -0.184646 -0.000041 -0.000000 -0.000102 -0.000711 0.000518 37 H 0.011391 0.000004 0.000000 -0.000339 0.000296 -0.000196 38 H 0.000413 -0.000000 -0.000000 0.000037 -0.000000 0.000015 39 H 0.000067 0.000000 -0.000000 -0.000280 -0.000076 0.000372 40 H 0.000732 0.000048 -0.000009 0.004348 0.003619 -0.007088 41 H -0.000611 -0.001456 -0.025012 -0.005331 0.010173 -0.014108 42 H 0.000025 -0.001224 -0.014926 -0.000405 0.000102 -0.000127 43 H 0.000937 -0.025517 -0.001182 0.000125 -0.001263 0.000113 44 H -0.008077 0.004547 -0.000095 0.008413 0.026329 -0.011714 45 H -0.076895 -0.002478 0.000032 -0.008441 -0.079843 0.025033 46 H -0.004523 -0.001621 0.000599 -0.013254 -0.002501 0.001689 47 H -0.000182 0.000581 -0.000187 -0.000386 -0.000331 0.000294 48 H 0.002688 0.002405 -0.001104 0.003473 0.001513 -0.001470 7 8 9 10 11 12 1 S 0.000263 -0.213989 0.000044 0.005138 -0.010184 0.183345 2 F -0.000310 0.000026 0.000000 -0.002172 -0.007276 -0.066360 3 F 0.001181 -0.000024 0.000000 0.001249 -0.014326 -0.000450 4 O -0.004836 0.029181 0.000000 0.014250 -0.033772 0.002153 5 N 0.031294 -0.006421 0.000000 -0.010368 0.289492 -0.395381 6 N -0.019558 0.002381 0.000000 0.327748 -0.176242 -0.086129 7 N 6.934847 -0.000206 0.000000 0.313391 0.163858 0.066212 8 N -0.000206 7.125418 0.000029 0.001123 0.003887 0.163554 9 N 0.000000 0.000029 6.858442 0.000000 -0.000000 -0.000002 10 C 0.313391 0.001123 0.000000 5.010246 -0.312547 0.000255 11 C 0.163858 0.003887 -0.000000 -0.312547 6.339278 -1.204233 12 C 0.066212 0.163554 -0.000002 0.000255 -1.204233 12.723930 13 C 0.009094 -0.003874 -0.000009 -0.060132 0.350484 -2.080427 14 C 0.009770 -0.241556 0.000022 -0.027311 -0.052881 0.825274 15 C 0.000855 0.102866 -0.000000 0.001416 -0.014900 -0.204837 16 C 0.004240 0.423323 -0.000149 -0.015184 0.016553 0.215765 17 C -0.000439 0.119958 -0.000135 -0.003340 0.008771 -0.100491 18 C 0.001160 -0.214358 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-0.033744 -0.035115 -0.000239 35 H -0.000159 -0.000003 0.000023 -0.002626 -0.001583 -0.000438 36 H -0.032303 0.001835 -0.000266 -0.000277 0.000077 0.000000 37 H 0.675057 -0.014811 0.001747 -0.002909 0.000011 0.000000 38 H -0.014811 0.618461 -0.000979 0.001950 -0.000002 0.000000 39 H 0.001747 -0.000979 0.615168 -0.016123 -0.000035 -0.000000 40 H -0.002909 0.001950 -0.016123 0.684582 0.001610 0.000007 41 H 0.000011 -0.000002 -0.000035 0.001610 0.650282 0.002533 42 H 0.000000 0.000000 -0.000000 0.000007 0.002533 0.638011 43 H -0.000000 0.000000 -0.000000 0.000002 0.001041 0.003507 44 H 0.000229 -0.000011 -0.000002 0.000723 0.001143 -0.000160 45 H 0.000589 -0.000161 -0.000026 -0.003563 -0.005403 -0.000255 46 H 0.000401 -0.000040 0.000301 -0.007669 -0.002120 -0.000102 47 H -0.000439 0.000035 -0.000053 0.002013 -0.000022 0.000104 48 H 0.000012 -0.000000 -0.000017 0.000769 -0.000964 -0.000646 43 44 45 46 47 48 1 S 0.000937 -0.008077 -0.076895 -0.004523 -0.000182 0.002688 2 F -0.025517 0.004547 -0.002478 -0.001621 0.000581 0.002405 3 F -0.001182 -0.000095 0.000032 0.000599 -0.000187 -0.001104 4 O 0.000125 0.008413 -0.008441 -0.013254 -0.000386 0.003473 5 N -0.001263 0.026329 -0.079843 -0.002501 -0.000331 0.001513 6 N 0.000113 -0.011714 0.025033 0.001689 0.000294 -0.001470 7 N 0.000114 -0.006518 0.004820 0.000010 0.000059 0.000191 8 N -0.000111 0.013831 -0.026932 -0.011373 0.007295 0.004663 9 N -0.000000 -0.000000 -0.000007 0.000000 0.000000 -0.000000 10 C -0.000115 0.002576 -0.029796 -0.001409 0.000298 0.001115 11 C 0.000898 0.049332 0.014260 0.004584 -0.001056 -0.008571 12 C 0.002163 0.381683 0.248826 -0.017710 -0.026870 0.014635 13 C 0.005262 -0.137650 -0.042176 -0.009169 -0.014922 0.014029 14 C -0.003637 0.026485 0.058352 0.010796 -0.080158 -0.135922 15 C 0.004059 0.004539 -0.063434 0.325713 0.530165 0.487251 16 C -0.002979 -0.001451 0.176519 0.019166 0.009803 -0.072540 17 C -0.000028 -0.005688 0.062786 -0.007942 0.009198 -0.007832 18 C -0.000475 0.000957 -0.076208 -0.010331 -0.027391 0.000732 19 C 0.000000 0.000083 0.001480 0.000083 -0.000038 -0.000003 20 C -0.000015 -0.001326 0.005271 -0.000625 -0.002703 0.002338 21 C -0.000012 -0.000667 0.001081 0.002431 -0.002307 0.000151 22 C -0.000001 -0.000137 -0.001076 0.000650 -0.000268 0.000075 23 C 0.000001 0.000107 0.003860 0.000708 -0.000252 -0.000075 24 C 0.000005 0.000817 0.004023 -0.001147 0.001647 -0.001218 25 C 0.000017 0.001887 -0.016713 0.005233 0.001569 -0.001768 26 C 0.007903 -0.016628 -0.050683 0.037439 0.011370 0.016815 27 C 0.008041 -0.003647 0.005924 0.015482 -0.006459 0.024475 28 C -0.018445 -0.005284 0.004788 -0.005726 -0.007877 -0.004759 29 C -0.084506 0.008685 -0.001129 -0.002565 0.002556 0.010790 30 C 0.385302 0.040094 -0.013721 0.001156 0.004226 0.014714 31 C -0.027982 0.022554 -0.027605 -0.005304 0.014148 0.050663 32 H -0.000042 0.001682 -0.004448 -0.000129 0.000012 0.000042 33 H -0.000669 -0.020926 0.017788 0.000237 -0.000276 -0.000764 34 H 0.000047 -0.007906 0.025940 0.009468 0.000208 -0.002962 35 H -0.005962 -0.025615 0.027822 0.007978 -0.034912 -0.018427 36 H -0.000002 -0.000710 -0.001865 -0.000713 0.001464 -0.000363 37 H -0.000000 0.000229 0.000589 0.000401 -0.000439 0.000012 38 H 0.000000 -0.000011 -0.000161 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000002 -0.000026 0.000301 -0.000053 -0.000017 40 H 0.000002 0.000723 -0.003563 -0.007669 0.002013 0.000769 41 H 0.001041 0.001143 -0.005403 -0.002120 -0.000022 -0.000964 42 H 0.003507 -0.000160 -0.000255 -0.000102 0.000104 -0.000646 43 H 0.661682 -0.002604 0.000549 0.000307 0.000159 -0.001492 44 H -0.002604 0.699720 -0.103552 -0.003138 0.001379 0.002615 45 H 0.000549 -0.103552 0.791501 0.008124 -0.005034 -0.005478 46 H 0.000307 -0.003138 0.008124 0.634943 -0.027089 -0.040849 47 H 0.000159 0.001379 -0.005034 -0.027089 0.576446 -0.005698 48 H -0.001492 0.002615 -0.005478 -0.040849 -0.005698 0.601945 Mulliken charges: 1 1 S -0.734107 2 F -0.299192 3 F -0.305885 4 O -0.578826 5 N 0.446208 6 N -0.331741 7 N -0.445465 8 N -0.136934 9 N -0.260198 10 C 0.308968 11 C 0.193976 12 C -0.496115 13 C -0.146459 14 C -0.106488 15 C -0.441232 16 C 1.150184 17 C 0.729013 18 C -0.388817 19 C -0.837175 20 C 0.598834 21 C -0.124981 22 C -0.289173 23 C 1.065440 24 C -0.419775 25 C 0.011334 26 C 0.336349 27 C -0.224663 28 C -0.027173 29 C 0.094488 30 C -0.222126 31 C 0.232121 32 H 0.028392 33 H 0.037910 34 H 0.547769 35 H 0.108501 36 H 0.040353 37 H 0.036934 38 H 0.076436 39 H 0.089503 40 H 0.004525 41 H 0.058802 42 H 0.090774 43 H 0.094804 44 H 0.063095 45 H 0.157555 46 H 0.089554 47 H 0.069880 48 H 0.054822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.734107 2 F -0.299192 3 F -0.305885 4 O -0.031058 5 N 0.446208 6 N -0.331741 7 N -0.445465 8 N -0.136934 9 N -0.260198 10 C 0.337361 11 C 0.231886 12 C -0.275465 13 C -0.146459 14 C 0.002014 15 C -0.226975 16 C 1.150184 17 C 0.769366 18 C -0.388817 19 C -0.837175 20 C 0.598834 21 C -0.088047 22 C -0.212737 23 C 1.065440 24 C -0.330272 25 C 0.015859 26 C 0.336349 27 C -0.165862 28 C -0.027173 29 C 0.185261 30 C -0.127322 31 C 0.232121 Electronic spatial extent (au): = 99859.8321 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6977 Y= 0.7451 Z= -2.9953 Tot= 12.0981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.3880 YY= -195.5232 ZZ= -233.8292 XY= -95.6376 XZ= -87.7093 YZ= -5.0627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5255 YY= 15.3903 ZZ= -22.9157 XY= -95.6376 XZ= -87.7093 YZ= -5.0627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.7971 YYY= -5108.8770 ZZZ= -3930.9710 XYY= -989.1199 XXY= -1696.5537 XXZ= -1222.5003 XZZ= -986.7804 YZZ= -1558.5177 YYZ= -1190.4920 XYZ= -546.6321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4198.6140 YYYY= -93816.3963 ZZZZ= -59335.9689 XXXY= -2274.9807 XXXZ= -2880.3692 YYYX= -11566.3061 YYYZ= -27090.0916 ZZZX= -12348.9107 ZZZY= -24031.9174 XXYY= -16304.8567 XXZZ= -11016.8340 YYZZ= -21647.7191 XXYZ= -8490.3307 YYXZ= -4821.4619 ZZXY= -5355.6556 N-N= 3.126486980059D+03 E-N=-1.046107842384D+04 KE= 1.789341551696D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\05-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S ,0,-2.992424,7.926255,6.674476\F,0,-2.012817,10.810202,2.836194\F,0,2. 405685,9.478115,-0.005476\O,0,1.073159,8.394346,4.464422\N,0,1.118382, 11.165201,5.087062\N,0,2.145385,10.901985,5.926415\N,0,2.710392,12.537 569,4.470293\N,0,-0.51028,7.358257,6.485307\N,0,3.788285,4.28456,11.98 2189\C,0,3.071115,11.749463,5.517613\C,0,1.475778,12.135517,4.227538\C ,0,-0.105453,10.395133,5.143031\C,0,-0.065146,9.168714,4.190193\C,0,-1 .364593,8.317171,4.369814\C,0,-1.370803,7.101475,3.431839\C,0,-1.49789 9,7.857756,5.798253\C,0,-2.208671,7.236055,8.038982\C,0,-0.890098,7.00 8174,7.764558\C,0,2.997591,4.747243,11.271076\C,0,0.110572,6.431331,8. 681486\C,0,-0.107796,6.401586,10.064135\C,0,0.833109,5.847202,10.91691 6\C,0,2.017934,5.31933,10.391286\C,0,2.251957,5.351872,9.012392\C,0,1. 301716,5.905067,8.168324\C,0,0.058989,9.6536,2.748378\C,0,1.184426,9.3 29541,1.992913\C,0,1.307925,9.805463,0.697718\C,0,0.345566,10.605367,0 .104154\C,0,-0.782871,10.935019,0.846553\C,0,-0.904609,10.458184,2.140 365\H,0,4.038777,11.805464,5.995645\H,0,0.81401,12.512967,3.461327\H,0 ,0.913094,7.954404,5.318292\H,0,-2.220337,8.953365,4.133338\H,0,-2.757 ,7.022365,8.94426\H,0,-1.011011,6.829471,10.485057\H,0,0.658667,5.8295 63,11.986528\H,0,3.171166,4.943537,8.608243\H,0,1.476981,5.92691,7.099 246\H,0,1.959538,8.711329,2.425282\H,0,0.477169,10.960384,-0.910678\H, 0,-1.567714,11.557586,0.433981\H,0,-0.945212,11.04564,4.896464\H,0,-0. 213818,10.059726,6.174861\H,0,-0.489621,6.4825,3.612903\H,0,-2.265657, 6.497506,3.598667\H,0,-1.362899,7.423538,2.388146\\Version=ES64L-G16Re vA.03\HF=-1795.3955856\RMSD=4.132e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 1 days 15 hours 12 minutes 24.1 seconds. Elapsed time: 0 days 9 hours 48 minutes 56.8 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 02:09:09 2024.