Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-38935.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= 38937. 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 26-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n,n-d iMethylformamide) ---------------------------------------------------------------------- 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=148,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=148/2; 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 -2.99544 7.9843 6.70632 F -2.0143 10.79673 2.82421 F 2.46375 9.47636 0.05429 O 1.04921 8.39419 4.50737 N 1.08303 11.16004 5.09551 N 2.10871 10.87558 5.92452 N 2.70084 12.49006 4.45391 N -0.52943 7.36149 6.47661 N 3.81498 4.26422 11.91259 C 3.0511 11.7 5.50163 C 1.45405 12.11501 4.22447 C -0.14447 10.40411 5.14461 C -0.08409 9.16766 4.20484 C -1.38765 8.32202 4.37261 C -1.37663 7.09976 3.44739 C -1.51968 7.87424 5.80009 C -2.20142 7.29672 8.06196 C -0.88817 7.03572 7.76464 C 3.01608 4.73645 11.21106 C 0.11176 6.45062 8.66418 C -0.08985 6.41731 10.05243 C 0.85727 5.85285 10.89201 C 2.03453 5.31601 10.34938 C 2.25184 5.35102 8.9646 C 1.29514 5.91478 8.1342 C 0.06286 9.64452 2.76886 C 1.20365 9.32351 2.0334 C 1.35058 9.80049 0.73878 C 0.39419 10.59969 0.12843 C -0.74934 10.92629 0.85162 C -0.89401 10.44822 2.14503 H 4.02437 11.73615 5.97221 H 0.79275 12.50176 3.46227 H 0.85002 7.94196 5.35233 H -2.2425 8.95674 4.12541 H -2.73955 7.10441 8.97963 H -0.98567 6.85188 10.48466 H 0.69749 5.83242 11.9651 H 3.16381 4.93462 8.54907 H 1.45455 5.93703 7.06151 H 1.97261 8.70613 2.48105 H 0.5434 10.95566 -0.88522 H -1.52981 11.54784 0.42553 H -0.97493 11.05708 4.87413 H -0.27642 10.07895 6.17776 H -0.49837 6.4829 3.65109 H -2.27373 6.49476 3.60139 H -1.34647 7.41275 2.40049 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995443 7.984300 6.706317 2 9 0 -2.014303 10.796734 2.824206 3 9 0 2.463750 9.476361 0.054291 4 8 0 1.049214 8.394194 4.507369 5 7 0 1.083031 11.160041 5.095506 6 7 0 2.108705 10.875576 5.924524 7 7 0 2.700841 12.490064 4.453909 8 7 0 -0.529434 7.361494 6.476605 9 7 0 3.814984 4.264222 11.912591 10 6 0 3.051101 11.700000 5.501633 11 6 0 1.454046 12.115009 4.224470 12 6 0 -0.144468 10.404107 5.144611 13 6 0 -0.084090 9.167660 4.204845 14 6 0 -1.387654 8.322018 4.372607 15 6 0 -1.376626 7.099755 3.447389 16 6 0 -1.519684 7.874235 5.800092 17 6 0 -2.201416 7.296720 8.061962 18 6 0 -0.888170 7.035719 7.764636 19 6 0 3.016085 4.736446 11.211058 20 6 0 0.111760 6.450620 8.664184 21 6 0 -0.089854 6.417307 10.052427 22 6 0 0.857272 5.852851 10.892013 23 6 0 2.034526 5.316013 10.349379 24 6 0 2.251844 5.351019 8.964597 25 6 0 1.295140 5.914783 8.134201 26 6 0 0.062860 9.644520 2.768864 27 6 0 1.203654 9.323511 2.033396 28 6 0 1.350580 9.800495 0.738779 29 6 0 0.394190 10.599687 0.128434 30 6 0 -0.749336 10.926287 0.851622 31 6 0 -0.894012 10.448220 2.145031 32 1 0 4.024370 11.736146 5.972211 33 1 0 0.792752 12.501760 3.462270 34 1 0 0.850015 7.941961 5.352327 35 1 0 -2.242499 8.956743 4.125406 36 1 0 -2.739547 7.104414 8.979633 37 1 0 -0.985671 6.851877 10.484660 38 1 0 0.697493 5.832420 11.965098 39 1 0 3.163806 4.934621 8.549070 40 1 0 1.454548 5.937028 7.061515 41 1 0 1.972611 8.706132 2.481053 42 1 0 0.543403 10.955660 -0.885221 43 1 0 -1.529813 11.547838 0.425533 44 1 0 -0.974931 11.057084 4.874131 45 1 0 -0.276417 10.078950 6.177759 46 1 0 -0.498370 6.482903 3.651090 47 1 0 -2.273728 6.494758 3.601388 48 1 0 -1.346471 7.412750 2.400486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893180 0.000000 3 F 8.733755 5.428515 0.000000 4 O 4.621973 4.241506 4.796030 0.000000 5 N 5.414240 3.858014 5.491358 2.827889 0.000000 6 N 5.918024 5.159204 6.045122 3.047639 1.349147 7 N 7.604137 5.268385 5.338095 4.416659 2.190415 8 N 2.553792 5.229314 7.394453 2.726993 4.351602 9 N 9.344848 12.619550 13.023498 8.918714 10.074152 10 C 7.198499 5.800243 5.912959 3.990547 2.080816 11 C 6.558984 3.965858 5.037098 3.753450 1.344738 12 C 4.052462 3.005781 5.794383 2.422954 1.442429 13 C 4.016675 2.878501 4.879947 1.405044 2.474880 14 C 2.853987 2.985708 5.900311 2.441658 3.831611 15 C 3.744810 3.802978 5.648881 2.946834 5.025149 16 C 1.735287 4.200184 7.172781 2.922452 4.250540 17 C 1.714940 6.302317 9.520368 4.940261 5.874751 18 C 2.541740 6.310409 8.754514 4.026003 5.293385 19 C 8.184114 11.505268 12.134468 7.885883 9.077403 20 C 3.979966 7.583811 9.424289 4.683525 5.988111 21 C 4.700465 8.667760 10.762966 5.996101 6.959903 22 C 6.075075 9.888247 11.539793 6.874514 7.862361 23 C 6.759604 10.151825 11.112226 6.676460 7.915882 24 C 6.290311 9.249877 9.821248 5.529386 7.076774 25 C 4.973013 7.936114 8.907044 4.400212 6.065591 26 C 5.254815 2.375977 3.627872 2.357670 2.958178 27 C 6.423558 3.626433 2.351183 2.647267 3.572661 28 C 7.602499 4.082148 1.346378 4.033705 4.571763 29 C 7.848465 3.620339 2.355937 4.946547 5.045820 30 C 6.926596 2.346916 3.614131 4.796954 4.628473 31 C 5.593947 1.355652 4.073115 3.684534 3.622249 32 H 7.993312 6.874446 6.524105 4.708074 3.122817 33 H 6.729168 3.345713 4.853823 4.246187 2.133526 34 H 4.077086 4.769218 5.746974 0.978851 3.236710 35 H 2.858963 2.265118 6.244418 3.361210 4.105456 36 H 2.451050 7.214464 10.600102 6.001615 6.793133 37 H 4.426900 8.677703 11.295088 6.499808 7.202971 38 H 6.776662 10.749612 12.580353 7.893296 8.701924 39 H 7.115661 9.692845 9.658093 5.724988 7.417047 40 H 4.911202 7.321506 7.914958 3.567299 5.593128 41 H 6.561666 4.514848 2.592999 2.248538 3.694372 42 H 8.887286 4.508544 2.599758 5.991409 6.008499 43 H 7.368522 2.559789 4.514131 5.766995 5.365258 44 H 4.108695 2.313065 6.128138 3.364916 2.072393 45 H 3.472756 3.844708 6.735613 2.717702 2.046492 46 H 4.221845 4.646604 5.538223 2.604086 5.144199 47 H 3.518550 4.379305 6.626881 3.933269 5.938441 48 H 4.646069 3.475181 4.927566 3.337888 5.216110 6 7 8 9 10 6 N 0.000000 7 N 2.262721 0.000000 8 N 4.428695 6.389695 0.000000 9 N 9.081758 11.159647 7.616889 0.000000 10 C 1.321598 1.358164 5.709066 9.847573 0.000000 11 C 2.203397 1.322046 5.621584 11.239043 2.086615 12 C 2.430501 3.595006 3.343636 9.958966 3.466766 13 C 3.268428 4.342377 2.936232 9.932564 4.233654 14 C 4.599308 5.839093 2.466973 10.019207 5.691046 15 C 5.704433 6.833319 3.156326 10.327280 6.707230 16 C 4.710492 6.397728 1.304288 8.879950 5.968051 17 C 5.996165 8.001312 2.305011 7.760184 7.316631 18 C 5.206897 7.320642 1.376170 6.856120 6.511110 19 C 8.152282 10.289657 6.471215 1.163350 9.004990 20 C 5.574384 7.804142 2.454857 5.389467 6.796870 21 C 6.461378 8.718358 3.724409 4.831536 7.647364 22 C 7.174245 9.428708 4.867729 3.509043 8.249741 23 C 7.105884 9.309541 5.075063 2.592282 8.080183 24 C 6.307397 8.456587 4.238823 3.509302 7.276022 25 C 5.491268 7.665172 2.858263 4.832204 6.594130 26 C 3.957167 4.230300 4.394356 11.253168 4.541212 27 C 4.285895 4.257641 5.157054 11.402366 4.592323 28 C 5.350000 4.781127 6.511976 12.711321 5.402284 29 C 6.050648 5.253941 7.185976 13.809645 6.094352 30 C 5.822826 5.227389 6.663073 13.695297 6.055126 31 C 4.845979 4.735294 5.331353 12.482856 5.328944 32 H 2.100625 2.150666 6.334755 9.547859 1.081667 33 H 3.230929 2.150416 6.103829 12.181906 3.146738 34 H 3.243117 4.991789 1.871850 8.084174 4.357744 35 H 5.084459 6.085136 3.317762 10.924885 6.118959 36 H 6.860095 8.892987 3.349006 7.722099 8.169914 37 H 6.823500 9.041542 4.066001 5.637485 8.039302 38 H 7.994590 10.235018 5.828119 3.490093 9.041258 39 H 6.580002 8.606358 4.881070 3.490951 7.420912 40 H 5.109787 7.162062 2.511455 5.648263 6.180134 41 H 4.072162 4.329044 4.902317 10.586728 4.387515 42 H 6.987790 5.959467 8.262293 14.807518 6.901775 43 H 6.627945 5.917266 7.425746 14.614049 6.839204 44 H 3.262680 3.967533 4.052626 10.891565 4.125050 45 H 2.527360 4.201094 2.745522 9.134491 3.762622 46 H 5.591146 6.853135 2.959125 9.580186 6.575816 47 H 6.617722 7.836889 3.472847 10.541527 7.685004 48 H 6.028951 6.810022 4.157514 11.270936 6.880136 11 12 13 14 15 11 C 0.000000 12 C 2.515769 0.000000 13 C 3.324622 1.554222 0.000000 14 C 4.741728 2.544916 1.562861 0.000000 15 C 5.811139 3.913760 2.553550 1.532996 0.000000 16 C 5.413854 2.953155 2.505732 1.501884 2.481027 17 C 7.162727 4.732634 4.781301 3.914688 4.691839 18 C 6.619512 4.331704 4.226562 3.661954 4.345263 19 C 10.280835 8.883313 8.850636 8.888963 9.227984 20 C 7.321072 5.299350 5.225550 4.916097 5.463664 21 C 8.295331 6.323307 6.462096 6.129646 6.763730 22 C 9.166618 7.399327 7.522788 7.323874 7.871944 23 C 9.169396 7.597784 7.555066 7.514598 7.902858 24 C 8.298003 6.772614 6.532884 6.569563 6.831066 25 C 7.331715 5.582486 5.284252 5.209775 5.523468 26 C 3.187084 2.502825 1.520208 2.534757 3.001391 27 C 3.557522 3.558761 2.529380 3.631773 3.688131 28 C 4.185418 4.691575 3.804257 4.784195 4.697682 29 C 4.494108 5.048805 4.347020 5.135733 5.138169 30 C 4.200483 4.366726 3.844402 4.425721 4.666245 31 C 3.551849 3.092126 2.557077 3.118736 3.625089 32 H 3.131246 4.454039 5.157533 6.595833 7.552589 33 H 1.080664 2.847596 3.526541 4.801367 5.821347 34 H 4.364773 2.663514 1.921355 2.472136 3.048939 35 H 4.863014 2.745064 2.170144 1.093044 2.158205 36 H 8.081080 5.685930 5.840123 4.953268 5.697657 37 H 8.534797 6.468546 6.753649 6.299214 7.052480 38 H 9.998031 8.253985 8.482701 8.257836 8.857735 39 H 8.554731 7.242258 6.880388 7.045076 7.164529 40 H 6.798255 5.117242 4.578750 4.582196 4.735967 41 H 3.863788 3.802589 2.722955 3.875165 3.838182 42 H 5.318111 6.093952 5.431341 6.189492 6.109503 43 H 4.863848 5.049455 4.694525 5.099560 5.379640 44 H 2.727855 1.090508 2.193505 2.811130 4.225802 45 H 3.309891 1.091115 2.181703 2.753222 4.188196 46 H 5.988431 4.210902 2.772398 2.166508 1.092398 47 H 6.772869 4.711507 3.507575 2.172276 1.092945 48 H 5.768973 4.233586 2.815853 2.172033 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431941 0.000000 18 C 2.227409 1.371546 0.000000 19 C 7.726414 6.610153 5.692775 0.000000 20 C 3.590447 2.535614 1.466761 4.226117 0.000000 21 C 4.716928 3.032163 2.500746 3.716797 1.403202 22 C 5.971899 4.410161 3.771768 2.451249 2.424116 23 C 6.314501 5.205639 4.263852 1.428932 2.797185 24 C 5.532191 4.942876 3.760028 2.451194 2.424733 25 C 4.148584 3.760435 2.481918 3.717147 1.402994 26 C 3.850545 6.217395 5.715596 10.202028 6.705087 27 C 4.868775 7.214291 6.515891 10.419000 7.308426 28 C 6.129093 8.515549 7.875192 11.751048 8.693008 29 C 6.577135 8.977061 8.523960 12.809234 9.494922 30 C 5.864794 8.201908 7.933824 12.641615 9.044844 31 C 4.514015 6.830178 6.574584 11.406405 7.713089 32 H 6.758736 7.926915 7.031348 8.801020 7.105774 33 H 5.676862 7.564037 7.156358 11.193169 8.008742 34 H 2.412582 4.131548 3.108343 7.020820 3.706415 35 H 2.121051 4.272451 4.332267 9.781108 5.694181 36 H 3.491443 1.081058 2.215521 6.611643 2.942262 37 H 4.824475 2.746887 2.727973 4.584403 2.163214 38 H 6.862374 5.077629 4.648240 2.673126 3.409001 39 H 6.175216 5.882380 4.631248 2.673439 3.409764 40 H 3.766964 4.026876 2.681386 4.593311 2.152999 41 H 4.889192 7.110238 6.236233 9.646773 6.839679 42 H 7.644928 10.048580 9.603924 13.824353 10.567537 43 H 6.510096 8.765735 8.639060 13.542075 9.826076 44 H 3.359269 5.080046 4.953173 9.799761 6.063407 45 H 2.559124 3.872550 3.486212 8.044689 4.415628 46 H 2.756283 4.797755 4.168790 8.517900 5.050189 47 H 2.702931 4.532669 4.420978 9.432967 5.596821 48 H 3.435155 5.726841 5.396878 10.189243 6.502772 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411228 1.403059 0.000000 24 C 2.793545 2.431378 1.402168 0.000000 25 C 2.418745 2.793043 2.410857 1.386604 0.000000 26 C 7.967968 8.999633 8.949170 7.849389 6.649533 27 C 8.626937 9.520533 9.268547 8.057353 6.989107 28 C 10.013234 10.904834 10.627417 9.395435 8.354286 29 C 10.780178 11.772915 11.622204 10.444002 9.319460 30 C 10.267455 11.363555 11.376838 10.291310 9.073644 31 C 8.911893 10.034645 10.110747 9.076582 7.823976 32 H 7.865434 8.297477 8.021046 7.270906 6.783153 33 H 9.012754 9.970619 10.030415 9.139893 8.091205 34 H 5.029798 5.920520 5.767946 4.661180 3.470794 35 H 6.797955 8.064099 8.383657 7.524502 6.151329 36 H 2.940047 4.261539 5.278859 5.290426 4.290533 37 H 1.085433 2.135516 3.390983 3.878746 3.406597 38 H 2.149493 1.085107 2.159834 3.413321 3.878110 39 H 3.878755 3.413594 2.159131 1.085230 2.150522 40 H 3.400206 3.877698 3.395892 2.144950 1.084694 41 H 8.174239 8.951505 8.567806 7.305552 6.341031 42 H 11.858744 12.839019 12.658803 11.460789 10.359803 43 H 11.003314 12.152294 12.248383 11.207904 9.956668 44 H 7.008969 8.164307 8.484991 7.726782 6.498041 45 H 5.334369 6.431901 6.740062 6.042508 4.861866 46 H 6.414694 7.393625 7.255637 6.089187 4.861864 47 H 6.811109 7.960428 8.092334 7.110060 5.798240 48 H 7.818068 8.910432 8.888889 7.764416 6.488259 26 27 28 29 30 26 C 0.000000 27 C 1.394766 0.000000 28 C 2.409107 1.387492 0.000000 29 C 2.827365 2.431612 1.387772 0.000000 30 C 2.445078 2.789203 2.385328 1.391876 0.000000 31 C 1.396677 2.382779 2.726772 2.397722 1.386501 32 H 5.507258 5.412163 6.187464 6.972767 7.047310 33 H 3.029418 3.508816 3.876262 3.858911 3.416963 34 H 3.192585 3.612346 4.998954 5.878804 5.632093 35 H 2.761870 4.048085 5.009129 5.062329 4.101987 36 H 7.271814 8.289960 9.586953 10.019030 9.199577 37 H 8.272350 9.073367 10.446751 11.099618 10.461935 38 H 9.975249 10.539574 11.924864 12.764225 12.310570 39 H 8.075258 8.096824 9.378975 10.520022 10.510159 40 H 5.840304 6.067388 7.410410 8.422135 8.265143 41 H 2.147221 1.082981 2.149435 3.407606 3.872096 42 H 3.911821 3.408543 2.150190 1.084656 2.165331 43 H 3.413272 3.873590 3.383489 2.165420 1.084906 44 H 2.739434 3.977598 4.907968 4.960377 4.030953 45 H 3.453173 4.465092 5.683939 6.108618 5.413813 46 H 3.330034 3.685495 4.786083 5.491237 5.257724 47 H 4.009207 4.748961 5.679616 6.002469 5.433547 48 H 2.665092 3.207632 3.966949 4.283537 3.885935 31 32 33 34 35 31 C 0.000000 32 H 6.363689 0.000000 33 H 2.966027 4.162850 0.000000 34 H 4.428285 4.985642 4.936331 0.000000 35 H 2.822199 7.099959 4.713772 3.478327 0.000000 36 H 7.829356 8.732016 8.488214 5.171440 5.219358 37 H 9.082483 8.325791 9.186834 5.558675 6.815438 38 H 10.966869 9.046369 10.806815 6.942778 8.936762 39 H 9.374293 7.324037 9.421201 4.961541 8.060670 40 H 7.073783 6.435863 7.515866 2.703061 5.604246 41 H 3.371247 5.057557 4.094099 3.176223 4.531430 42 H 3.392062 7.729855 4.620961 6.934219 6.071516 43 H 2.137774 7.851754 3.940311 6.552803 4.572828 44 H 2.797365 5.163324 2.684240 3.641853 2.564907 45 H 4.096423 4.613601 3.793021 2.552824 3.055647 46 H 4.260104 7.310222 6.158676 2.615569 3.063796 47 H 4.433334 8.529888 6.745867 3.862377 2.517328 48 H 3.079619 7.764979 5.621537 3.717254 2.482364 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726967 2.462525 0.000000 39 H 6.304202 4.963924 4.307899 0.000000 40 H 4.757352 4.302271 4.962782 2.477741 0.000000 41 H 8.185443 8.731977 9.991559 7.243209 5.377449 42 H 11.087164 12.184141 13.834812 11.494576 9.442853 43 H 9.714942 11.114593 13.068606 11.478526 9.188246 44 H 5.965955 7.011556 8.965262 8.253416 6.074701 45 H 4.771307 5.428300 7.243950 6.627395 4.575236 46 H 5.813994 6.860851 8.424722 6.308638 3.967728 47 H 5.432696 7.011851 8.900477 7.515342 5.116990 48 H 6.732080 8.111635 9.907423 8.018030 5.634594 41 42 43 44 45 41 H 0.000000 42 H 4.293578 0.000000 43 H 4.956554 2.523287 0.000000 44 H 4.465624 5.956993 4.509851 0.000000 45 H 4.539647 7.164245 6.067680 1.773165 0.000000 46 H 3.523845 6.455150 6.092755 4.758789 4.400554 47 H 4.916983 6.925715 6.014406 4.911371 4.844933 48 H 3.563093 5.188420 4.586176 4.420196 4.745675 46 47 48 46 H 0.000000 47 H 1.776093 0.000000 48 H 1.774233 1.773325 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): 0.2327058 0.0737501 0.0661744 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8661886379 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8117821337 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-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= 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.02060 SCF Done: E(RAPFD) = -1794.66110026 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 0.12987710D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2255 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. 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 6 was old state 4 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8414 1.1077 -1.5653 7.0679 0.7150 2 -0.2682 -0.1045 0.5173 0.3504 0.0396 3 -0.3056 0.3164 -0.6018 0.5556 0.0630 4 -0.0737 -0.4127 0.6737 0.6295 0.0753 5 0.2029 -0.1822 0.3090 0.1698 0.0206 6 0.1414 -0.3076 0.6882 0.5883 0.0735 7 0.2490 -0.2358 0.3806 0.2625 0.0332 8 -0.4616 0.2956 -0.0977 0.3100 0.0400 9 0.1607 -0.1201 -0.1665 0.0679 0.0088 10 0.0574 0.0953 -0.0645 0.0165 0.0022 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2796 -0.1678 0.2372 0.1626 0.7143 2 0.0460 0.0178 -0.0876 0.0101 0.0398 3 0.0519 -0.0537 0.1024 0.0161 0.0630 4 0.0142 0.0742 -0.1218 0.0206 0.0764 5 -0.0369 0.0331 -0.0563 0.0056 0.0207 6 -0.0271 0.0581 -0.1302 0.0210 0.0748 7 -0.0472 0.0445 -0.0723 0.0094 0.0332 8 0.0893 -0.0579 0.0189 0.0117 0.0402 9 -0.0312 0.0236 0.0323 0.0026 0.0088 10 -0.0110 -0.0184 0.0121 0.0006 0.0021 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6136 4.5589 -3.3151 2 -1.5704 0.0662 -0.7635 3 2.1429 1.0530 -0.5727 4 -2.9424 -0.7445 -0.4779 5 -1.2189 -0.6845 0.4331 6 -2.3788 0.0591 0.6352 7 -1.6172 -1.0958 0.5080 8 1.4282 1.7818 -0.8380 9 0.1693 -0.5819 0.4887 10 0.3673 0.2178 0.2651 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0852 -4.1482 7.7385 3.1436 5.0336 0.1252 2 -0.2156 0.6453 -2.0114 0.6907 0.6863 -1.1308 3 0.1615 -1.4267 2.8713 0.4891 1.0164 0.5618 4 -0.7540 2.2334 -1.6179 0.5737 0.1377 -1.2020 5 -0.1221 0.8496 -1.6362 -0.3555 -0.7182 -0.2117 6 0.0041 2.0895 -1.5580 -0.6539 -0.0750 -2.1888 7 -0.2297 1.0402 -2.4793 -0.2763 -1.0972 0.0082 8 0.3629 -1.4225 0.3706 0.9627 1.5644 -0.6942 9 -0.0744 0.7708 0.8882 -0.3246 -0.3076 0.7382 10 -0.1311 -0.5013 0.5615 -0.2749 0.0636 -0.1969 <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 90.8401 168.9203 -175.0108 28.2499 89.68 2 -9.7491 6.4655 -14.2366 -5.8401 91.37 3 -21.8827 65.6725 -60.5168 -5.5756 90.74 4 -152.0535 136.6998 -137.4107 -50.9214 95.05 5 -6.3315 16.2017 -18.2267 -2.7855 91.12 6 19.2835 -83.1584 7.9692 -18.6352 92.38 7 -31.0719 35.8723 -38.9343 -11.3780 92.68 8 -18.6671 57.6310 -7.5339 10.4767 88.12 9 -2.1067 -3.5908 -5.8661 -3.8545 94.62 10 -5.2997 8.3832 -20.4731 -5.7965 113.03 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 7309.7918 -3571.0716 -3669.6356 23.0282 2 -297.8956 4.8929 279.2756 -4.5757 3 463.0471 -235.6035 -243.7061 -5.4208 4 -153.3477 -217.2643 227.6462 -47.6552 5 174.8482 -88.2096 -94.6327 -2.6647 6 237.8808 12.8616 -309.1597 -19.4724 7 284.7574 -182.7168 -136.7186 -11.5593 8 466.2168 -372.4668 -57.9242 11.9420 9 -19.2340 -49.4138 57.5202 -3.7092 10 -14.8996 -14.6866 12.0966 -5.8299 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5148 -0.1859 -0.3713 1.0719 0.7146 2 -0.0123 -0.0019 -0.0453 0.0595 0.0397 3 -0.0158 -0.0170 -0.0616 0.0945 0.0630 4 -0.0010 -0.0306 -0.0821 0.1137 0.0758 5 -0.0075 -0.0060 -0.0174 0.0309 0.0206 6 -0.0038 -0.0179 -0.0896 0.1113 0.0742 7 -0.0118 -0.0105 -0.0275 0.0498 0.0332 8 -0.0412 -0.0171 -0.0018 0.0602 0.0401 9 -0.0050 -0.0028 -0.0054 0.0132 0.0088 10 -0.0006 -0.0018 -0.0008 0.0032 0.0021 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1289 eV 300.28 nm f=0.7150 =0.000 113 -> 114 0.69914 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50936503 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 4.6117 eV 268.85 nm f=0.0396 =0.000 109 -> 114 0.38393 112 -> 114 0.17011 113 -> 115 0.48997 113 -> 116 0.16841 113 -> 117 -0.18787 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6246 eV 268.10 nm f=0.0630 =0.000 112 -> 114 0.67590 113 -> 115 -0.13821 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8805 eV 254.04 nm f=0.0753 =0.000 109 -> 114 -0.36864 113 -> 115 0.45439 113 -> 116 -0.12451 113 -> 117 0.31554 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9448 eV 250.74 nm f=0.0206 =0.000 111 -> 114 0.69492 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1011 eV 243.05 nm f=0.0735 =0.000 110 -> 118 0.23210 112 -> 115 -0.36806 112 -> 116 0.44338 113 -> 116 -0.23042 113 -> 117 -0.11722 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1695 eV 239.84 nm f=0.0332 =0.000 106 -> 114 -0.15957 107 -> 114 0.13341 110 -> 114 0.63864 112 -> 116 -0.10618 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2730 eV 235.13 nm f=0.0400 =0.000 103 -> 114 -0.11546 106 -> 114 -0.29748 107 -> 114 0.46360 107 -> 115 0.10890 108 -> 114 -0.13386 109 -> 114 0.19363 110 -> 114 -0.18639 113 -> 116 -0.12371 113 -> 117 0.17529 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2930 eV 234.24 nm f=0.0088 =0.000 112 -> 115 -0.36315 113 -> 116 0.56190 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3571 eV 231.44 nm f=0.0022 =0.000 108 -> 114 -0.11570 110 -> 114 0.10097 110 -> 115 -0.11269 110 -> 118 0.12206 111 -> 115 -0.14904 112 -> 115 0.37777 112 -> 116 0.35799 112 -> 117 0.17799 113 -> 116 0.22327 113 -> 117 0.17639 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99862 -24.75934 -24.75276 -19.17541 -14.44969 Alpha occ. eigenvalues -- -14.38458 -14.37686 -14.36493 -14.35436 -10.30150 Alpha occ. eigenvalues -- -10.29827 -10.29348 -10.28843 -10.26981 -10.26033 Alpha occ. eigenvalues -- -10.25673 -10.25610 -10.25357 -10.24990 -10.24787 Alpha occ. eigenvalues -- -10.24376 -10.23868 -10.23689 -10.23352 -10.23314 Alpha occ. eigenvalues -- -10.22698 -10.22607 -10.22523 -10.22362 -10.22231 Alpha occ. eigenvalues -- -10.19587 -8.03173 -5.97751 -5.97386 -5.97147 Alpha occ. eigenvalues -- -1.26860 -1.26354 -1.11632 -1.06890 -1.01293 Alpha occ. eigenvalues -- -0.94380 -0.93748 -0.90847 -0.90746 -0.87472 Alpha occ. eigenvalues -- -0.85323 -0.83828 -0.82751 -0.80373 -0.79221 Alpha occ. eigenvalues -- -0.78430 -0.76649 -0.75615 -0.69911 -0.68533 Alpha occ. eigenvalues -- -0.66886 -0.65971 -0.65184 -0.65153 -0.63096 Alpha occ. eigenvalues -- -0.61893 -0.61418 -0.58604 -0.58295 -0.57009 Alpha occ. eigenvalues -- -0.56334 -0.55936 -0.54524 -0.53944 -0.52308 Alpha occ. eigenvalues -- -0.51198 -0.50571 -0.50087 -0.49432 -0.49217 Alpha occ. eigenvalues -- -0.48281 -0.47905 -0.46859 -0.46536 -0.46323 Alpha occ. eigenvalues -- -0.45490 -0.45342 -0.45208 -0.44671 -0.44301 Alpha occ. eigenvalues -- -0.43638 -0.42690 -0.42406 -0.41951 -0.40960 Alpha occ. eigenvalues -- -0.40280 -0.39881 -0.39653 -0.38939 -0.38549 Alpha occ. eigenvalues -- -0.38104 -0.37974 -0.37402 -0.36740 -0.36101 Alpha occ. eigenvalues -- -0.35716 -0.35528 -0.32134 -0.31868 -0.31077 Alpha occ. eigenvalues -- -0.30627 -0.30528 -0.30381 -0.29079 -0.28517 Alpha occ. eigenvalues -- -0.27839 -0.26387 -0.24976 Alpha virt. eigenvalues -- -0.07892 -0.04786 -0.03767 -0.03082 -0.01943 Alpha virt. eigenvalues -- -0.00898 -0.00592 -0.00060 0.00791 0.01144 Alpha virt. eigenvalues -- 0.01273 0.01463 0.01629 0.01739 0.02206 Alpha virt. eigenvalues -- 0.02938 0.03063 0.03222 0.03420 0.03485 Alpha virt. eigenvalues -- 0.03715 0.04231 0.04801 0.05023 0.05271 Alpha virt. eigenvalues -- 0.05805 0.05874 0.06220 0.06333 0.06889 Alpha virt. eigenvalues -- 0.07018 0.07225 0.07670 0.07970 0.08275 Alpha virt. eigenvalues -- 0.08461 0.08769 0.08923 0.09066 0.09540 Alpha virt. eigenvalues -- 0.09763 0.09991 0.10550 0.10660 0.10717 Alpha virt. eigenvalues -- 0.10969 0.11206 0.11434 0.11558 0.11838 Alpha virt. eigenvalues -- 0.12000 0.12396 0.12428 0.12742 0.12901 Alpha virt. eigenvalues -- 0.13034 0.13177 0.13269 0.13382 0.13536 Alpha virt. eigenvalues -- 0.13732 0.13950 0.14115 0.14206 0.14332 Alpha virt. eigenvalues -- 0.14639 0.14910 0.15012 0.15272 0.15582 Alpha virt. eigenvalues -- 0.15752 0.15824 0.16141 0.16208 0.16479 Alpha virt. eigenvalues -- 0.16668 0.16885 0.17113 0.17243 0.17625 Alpha virt. eigenvalues -- 0.17889 0.18038 0.18125 0.18353 0.18617 Alpha virt. eigenvalues -- 0.18924 0.19226 0.19329 0.19472 0.19670 Alpha virt. eigenvalues -- 0.19826 0.20243 0.20367 0.20912 0.21040 Alpha virt. eigenvalues -- 0.21198 0.21340 0.21637 0.21686 0.21887 Alpha virt. eigenvalues -- 0.22376 0.22406 0.22795 0.23012 0.23229 Alpha virt. eigenvalues -- 0.23521 0.23660 0.23902 0.24226 0.24432 Alpha virt. eigenvalues -- 0.24942 0.24984 0.25156 0.25236 0.25532 Alpha virt. eigenvalues -- 0.25652 0.25768 0.25951 0.26015 0.26720 Alpha virt. eigenvalues -- 0.26791 0.26933 0.27089 0.27192 0.27278 Alpha virt. eigenvalues -- 0.27612 0.27741 0.27968 0.28067 0.28437 Alpha virt. eigenvalues -- 0.28524 0.28596 0.28753 0.29079 0.29443 Alpha virt. eigenvalues -- 0.29629 0.29821 0.29911 0.30199 0.30332 Alpha virt. eigenvalues -- 0.30751 0.30970 0.31046 0.31520 0.31748 Alpha virt. eigenvalues -- 0.31930 0.32203 0.32430 0.32817 0.33033 Alpha virt. eigenvalues -- 0.33463 0.33958 0.34093 0.34202 0.34284 Alpha virt. eigenvalues -- 0.34659 0.34995 0.35182 0.35555 0.35758 Alpha virt. eigenvalues -- 0.36178 0.36254 0.36664 0.36938 0.37511 Alpha virt. eigenvalues -- 0.37689 0.38226 0.38508 0.38685 0.38969 Alpha virt. eigenvalues -- 0.39193 0.39332 0.39939 0.40349 0.40688 Alpha virt. eigenvalues -- 0.40920 0.41202 0.41650 0.41855 0.42082 Alpha virt. eigenvalues -- 0.42258 0.42301 0.42630 0.42910 0.43383 Alpha virt. eigenvalues -- 0.44008 0.44201 0.44556 0.44907 0.45188 Alpha virt. eigenvalues -- 0.45534 0.45706 0.45923 0.46407 0.46720 Alpha virt. eigenvalues -- 0.46988 0.47486 0.47652 0.47758 0.48212 Alpha virt. eigenvalues -- 0.48555 0.48693 0.49169 0.49610 0.50023 Alpha virt. eigenvalues -- 0.50166 0.50329 0.50542 0.51290 0.51567 Alpha virt. eigenvalues -- 0.51897 0.52148 0.52313 0.52794 0.53016 Alpha virt. eigenvalues -- 0.53629 0.53925 0.54081 0.54816 0.55160 Alpha virt. eigenvalues -- 0.55553 0.55647 0.56178 0.56422 0.56694 Alpha virt. eigenvalues -- 0.57015 0.57132 0.58014 0.58500 0.58592 Alpha virt. eigenvalues -- 0.59025 0.59582 0.59772 0.60019 0.60219 Alpha virt. eigenvalues -- 0.60641 0.60796 0.61094 0.61815 0.62051 Alpha virt. eigenvalues -- 0.62285 0.62664 0.62728 0.63484 0.63808 Alpha virt. eigenvalues -- 0.64062 0.64388 0.64792 0.65260 0.65343 Alpha virt. eigenvalues -- 0.65783 0.66106 0.66254 0.66753 0.66822 Alpha virt. eigenvalues -- 0.67505 0.67707 0.67734 0.68160 0.68429 Alpha virt. eigenvalues -- 0.68741 0.69123 0.69366 0.69739 0.69969 Alpha virt. eigenvalues -- 0.70366 0.70976 0.71261 0.71465 0.72020 Alpha virt. eigenvalues -- 0.72479 0.72733 0.73011 0.73465 0.73865 Alpha virt. eigenvalues -- 0.74030 0.74389 0.74618 0.74746 0.74960 Alpha virt. eigenvalues -- 0.75356 0.75753 0.75994 0.76633 0.76826 Alpha virt. eigenvalues -- 0.77130 0.77276 0.77534 0.78111 0.78364 Alpha virt. eigenvalues -- 0.78525 0.78883 0.79136 0.79690 0.79943 Alpha virt. eigenvalues -- 0.80198 0.80633 0.81160 0.81605 0.81908 Alpha virt. eigenvalues -- 0.82058 0.82378 0.82673 0.83012 0.83093 Alpha virt. eigenvalues -- 0.83310 0.83789 0.84000 0.84571 0.84787 Alpha virt. eigenvalues -- 0.85437 0.85558 0.86371 0.86443 0.86949 Alpha virt. eigenvalues -- 0.87422 0.87705 0.88026 0.88566 0.88734 Alpha virt. eigenvalues -- 0.88988 0.89245 0.89544 0.89663 0.90083 Alpha virt. eigenvalues -- 0.90293 0.90388 0.90742 0.91038 0.91407 Alpha virt. eigenvalues -- 0.91541 0.92068 0.92464 0.92926 0.93480 Alpha virt. eigenvalues -- 0.93590 0.93833 0.94184 0.94997 0.95090 Alpha virt. eigenvalues -- 0.95490 0.95790 0.96049 0.96256 0.96647 Alpha virt. eigenvalues -- 0.97003 0.97653 0.98012 0.98114 0.98315 Alpha virt. eigenvalues -- 0.98899 0.99405 0.99756 1.00158 1.00504 Alpha virt. eigenvalues -- 1.00543 1.00998 1.01468 1.02146 1.02663 Alpha virt. eigenvalues -- 1.02977 1.03494 1.03789 1.04219 1.04390 Alpha virt. eigenvalues -- 1.05296 1.05648 1.05854 1.06076 1.06229 Alpha virt. eigenvalues -- 1.06838 1.07720 1.08004 1.08240 1.08726 Alpha virt. eigenvalues -- 1.09194 1.10394 1.10477 1.10675 1.11092 Alpha virt. eigenvalues -- 1.11504 1.11808 1.12216 1.12863 1.12926 Alpha virt. eigenvalues -- 1.13919 1.14673 1.15555 1.15899 1.16239 Alpha virt. eigenvalues -- 1.17075 1.17421 1.17833 1.18284 1.18780 Alpha virt. eigenvalues -- 1.19042 1.19432 1.20251 1.20724 1.21094 Alpha virt. eigenvalues -- 1.21431 1.21631 1.22604 1.23034 1.23257 Alpha virt. eigenvalues -- 1.23910 1.24680 1.25076 1.25628 1.25687 Alpha virt. eigenvalues -- 1.26637 1.27397 1.27896 1.28147 1.28762 Alpha virt. eigenvalues -- 1.30007 1.30116 1.30865 1.31205 1.31340 Alpha virt. eigenvalues -- 1.32690 1.32942 1.34101 1.34286 1.34935 Alpha virt. eigenvalues -- 1.35575 1.35703 1.36003 1.36558 1.36996 Alpha virt. eigenvalues -- 1.37520 1.39365 1.39626 1.39820 1.40220 Alpha virt. eigenvalues -- 1.40826 1.41697 1.42194 1.42550 1.42801 Alpha virt. eigenvalues -- 1.43463 1.43805 1.44160 1.44606 1.44833 Alpha virt. eigenvalues -- 1.45796 1.46058 1.46996 1.47137 1.47631 Alpha virt. eigenvalues -- 1.48161 1.48758 1.49590 1.49833 1.50438 Alpha virt. eigenvalues -- 1.51178 1.51972 1.52518 1.52730 1.52909 Alpha virt. eigenvalues -- 1.53702 1.53901 1.54965 1.56294 1.56974 Alpha virt. eigenvalues -- 1.57732 1.58208 1.58418 1.58717 1.60357 Alpha virt. eigenvalues -- 1.60760 1.61152 1.62320 1.63117 1.64379 Alpha virt. eigenvalues -- 1.65166 1.65808 1.67056 1.67587 1.68104 Alpha virt. eigenvalues -- 1.68756 1.69216 1.69886 1.71300 1.71983 Alpha virt. eigenvalues -- 1.72289 1.73198 1.73569 1.74055 1.74597 Alpha virt. eigenvalues -- 1.76124 1.77362 1.77644 1.78296 1.79426 Alpha virt. eigenvalues -- 1.79927 1.80313 1.81258 1.81839 1.82344 Alpha virt. eigenvalues -- 1.83772 1.84861 1.85167 1.86867 1.87260 Alpha virt. eigenvalues -- 1.88061 1.88382 1.89327 1.89420 1.90506 Alpha virt. eigenvalues -- 1.90797 1.91643 1.93235 1.94460 1.96030 Alpha virt. eigenvalues -- 1.96774 1.97201 1.98802 2.00057 2.00261 Alpha virt. eigenvalues -- 2.00744 2.01774 2.02312 2.02735 2.04125 Alpha virt. eigenvalues -- 2.04751 2.04957 2.06345 2.06822 2.07732 Alpha virt. eigenvalues -- 2.08962 2.09563 2.10437 2.10600 2.11068 Alpha virt. eigenvalues -- 2.11825 2.13229 2.14799 2.16046 2.17295 Alpha virt. eigenvalues -- 2.17604 2.18072 2.19401 2.19692 2.20319 Alpha virt. eigenvalues -- 2.22734 2.23674 2.25749 2.26320 2.27398 Alpha virt. eigenvalues -- 2.28008 2.29625 2.30765 2.31180 2.32087 Alpha virt. eigenvalues -- 2.33202 2.34983 2.36502 2.37304 2.37746 Alpha virt. eigenvalues -- 2.38819 2.39541 2.40509 2.42169 2.42399 Alpha virt. eigenvalues -- 2.43397 2.45774 2.46065 2.46756 2.48398 Alpha virt. eigenvalues -- 2.48942 2.49995 2.50846 2.52131 2.53471 Alpha virt. eigenvalues -- 2.54229 2.54490 2.55160 2.56208 2.56750 Alpha virt. eigenvalues -- 2.58014 2.59567 2.61323 2.61892 2.62767 Alpha virt. eigenvalues -- 2.65357 2.65633 2.67328 2.68243 2.68696 Alpha virt. eigenvalues -- 2.69679 2.70781 2.71931 2.74958 2.76290 Alpha virt. eigenvalues -- 2.77790 2.79594 2.80274 2.83954 2.84238 Alpha virt. eigenvalues -- 2.84379 2.86143 2.89397 2.89671 2.89992 Alpha virt. eigenvalues -- 2.90388 2.90615 2.92043 2.92252 2.92967 Alpha virt. eigenvalues -- 2.94074 2.94717 2.95342 2.96395 2.96919 Alpha virt. eigenvalues -- 2.97506 2.97850 2.99031 2.99444 2.99926 Alpha virt. eigenvalues -- 3.02940 3.03628 3.04840 3.04896 3.06091 Alpha virt. eigenvalues -- 3.08491 3.08827 3.10132 3.11230 3.12173 Alpha virt. eigenvalues -- 3.12474 3.13906 3.15041 3.15220 3.15896 Alpha virt. eigenvalues -- 3.16201 3.17235 3.18397 3.19472 3.19699 Alpha virt. eigenvalues -- 3.20105 3.21120 3.22785 3.23704 3.24151 Alpha virt. eigenvalues -- 3.25204 3.26978 3.27645 3.28293 3.29059 Alpha virt. eigenvalues -- 3.30416 3.30613 3.31199 3.32166 3.32606 Alpha virt. eigenvalues -- 3.33991 3.34712 3.35104 3.35724 3.36958 Alpha virt. eigenvalues -- 3.37155 3.37717 3.38245 3.39119 3.40521 Alpha virt. eigenvalues -- 3.40799 3.41401 3.41710 3.42117 3.42388 Alpha virt. eigenvalues -- 3.43509 3.44047 3.44707 3.45237 3.45632 Alpha virt. eigenvalues -- 3.46199 3.46814 3.47371 3.47967 3.48792 Alpha virt. eigenvalues -- 3.49200 3.49407 3.50083 3.50281 3.51304 Alpha virt. eigenvalues -- 3.51807 3.53371 3.53625 3.53825 3.55072 Alpha virt. eigenvalues -- 3.55509 3.56543 3.56825 3.57607 3.58547 Alpha virt. eigenvalues -- 3.58915 3.59202 3.59901 3.60510 3.61076 Alpha virt. eigenvalues -- 3.61180 3.61658 3.62296 3.62826 3.63335 Alpha virt. eigenvalues -- 3.64370 3.64401 3.65081 3.65534 3.66512 Alpha virt. eigenvalues -- 3.66551 3.67465 3.67912 3.68890 3.69346 Alpha virt. eigenvalues -- 3.69790 3.70392 3.71019 3.71311 3.72036 Alpha virt. eigenvalues -- 3.73078 3.73254 3.73567 3.74062 3.75246 Alpha virt. eigenvalues -- 3.75463 3.76779 3.77954 3.78804 3.79069 Alpha virt. eigenvalues -- 3.79325 3.79398 3.80223 3.81744 3.82504 Alpha virt. eigenvalues -- 3.83034 3.84089 3.85089 3.86071 3.86544 Alpha virt. eigenvalues -- 3.87285 3.88459 3.89132 3.89327 3.89558 Alpha virt. eigenvalues -- 3.91099 3.91389 3.92612 3.93493 3.93902 Alpha virt. eigenvalues -- 3.94740 3.96491 3.98139 3.99238 3.99801 Alpha virt. eigenvalues -- 4.02050 4.02485 4.03621 4.04126 4.05089 Alpha virt. eigenvalues -- 4.06292 4.07139 4.08165 4.08429 4.08751 Alpha virt. eigenvalues -- 4.09274 4.10011 4.10934 4.12659 4.13693 Alpha virt. eigenvalues -- 4.14359 4.14902 4.17181 4.17942 4.18438 Alpha virt. eigenvalues -- 4.19962 4.21486 4.21862 4.23769 4.25217 Alpha virt. eigenvalues -- 4.27063 4.27172 4.31732 4.33221 4.35260 Alpha virt. eigenvalues -- 4.37727 4.42170 4.43803 4.45395 4.52373 Alpha virt. eigenvalues -- 4.53118 4.53985 4.56073 4.58149 4.60918 Alpha virt. eigenvalues -- 4.66834 4.69555 4.70648 4.77369 4.80714 Alpha virt. eigenvalues -- 4.82267 4.83173 4.83392 4.86308 4.87984 Alpha virt. eigenvalues -- 4.91257 4.97559 5.00577 5.03400 5.04947 Alpha virt. eigenvalues -- 5.07153 5.08944 5.10279 5.11699 5.12497 Alpha virt. eigenvalues -- 5.12601 5.15151 5.16594 5.19527 5.19871 Alpha virt. eigenvalues -- 5.22956 5.24756 5.28394 5.29844 5.30661 Alpha virt. eigenvalues -- 5.34791 5.38140 5.40360 5.42955 5.48640 Alpha virt. eigenvalues -- 5.54750 5.56602 5.62944 5.65486 5.73688 Alpha virt. eigenvalues -- 5.76041 5.81828 5.96721 6.00355 6.39411 Alpha virt. eigenvalues -- 6.47309 6.54118 6.65951 6.80964 6.87832 Alpha virt. eigenvalues -- 7.02096 7.15843 7.19701 7.31499 7.55191 Alpha virt. eigenvalues -- 8.20486 8.27911 8.28845 8.29351 8.31945 Alpha virt. eigenvalues -- 8.32360 8.37325 8.37715 8.39477 8.40013 Alpha virt. eigenvalues -- 8.42762 8.43562 8.44475 8.45408 8.46024 Alpha virt. eigenvalues -- 8.48813 8.51187 8.51372 8.52478 8.53396 Alpha virt. eigenvalues -- 8.54282 8.54901 8.55914 8.57299 8.57727 Alpha virt. eigenvalues -- 8.59179 8.60449 8.61449 8.62431 8.64650 Alpha virt. eigenvalues -- 8.68262 8.69099 8.69562 8.71637 8.72269 Alpha virt. eigenvalues -- 8.73319 8.73445 8.77013 8.78201 8.78829 Alpha virt. eigenvalues -- 8.79275 8.80892 8.82058 8.84187 8.86375 Alpha virt. eigenvalues -- 8.87210 8.89140 8.90391 8.92854 8.93591 Alpha virt. eigenvalues -- 8.97531 9.00498 9.10023 9.17173 9.21440 Alpha virt. eigenvalues -- 9.24020 9.27430 9.30524 9.52868 9.60765 Alpha virt. eigenvalues -- 9.78063 9.82914 17.41114 17.80279 17.91977 Alpha virt. eigenvalues -- 23.78400 23.82131 23.94782 23.99487 24.06448 Alpha virt. eigenvalues -- 24.08278 24.09820 24.10768 24.11557 24.13606 Alpha virt. eigenvalues -- 24.14575 24.15464 24.16371 24.18754 24.21981 Alpha virt. eigenvalues -- 24.23905 24.26037 24.26897 24.27823 24.32247 Alpha virt. eigenvalues -- 24.32969 24.36995 35.69959 35.71475 35.81666 Alpha virt. eigenvalues -- 35.83836 35.95131 50.28299 66.97356 67.01592 Alpha virt. eigenvalues -- 189.55375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.313169 -0.007455 0.000009 0.014550 -0.018089 -0.005451 2 F -0.007455 9.254721 0.000189 -0.003951 -0.001588 -0.002239 3 F 0.000009 0.000189 9.332876 0.002993 0.000854 0.000148 4 O 0.014550 -0.003951 0.002993 8.582016 0.061836 -0.034710 5 N -0.018089 -0.001588 0.000854 0.061836 6.861841 -0.368819 6 N -0.005451 -0.002239 0.000148 -0.034710 -0.368819 7.645377 7 N 0.000152 -0.000262 0.001314 -0.005340 0.060914 -0.018411 8 N -0.233060 0.000206 -0.000030 0.049379 -0.009737 0.001574 9 N 0.000054 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006598 -0.002267 0.001504 0.020201 0.024853 0.251264 11 C -0.010466 -0.010308 -0.016531 -0.029875 0.229811 -0.189584 12 C 0.253809 -0.060844 -0.000370 -0.008322 -0.483371 -0.190412 13 C 0.129815 -0.104819 -0.041614 0.002917 -0.200770 0.044558 14 C 0.264102 -0.030266 0.003582 -0.060978 -0.007300 -0.067135 15 C -0.172645 -0.029021 -0.003336 0.110139 -0.011187 -0.003227 16 C -1.876242 0.028196 0.000150 0.057711 0.001405 -0.008193 17 C -3.646473 -0.002199 -0.000004 -0.065402 -0.000124 0.026041 18 C 3.095841 0.005789 0.000015 -0.033022 0.013939 -0.023757 19 C -0.017537 -0.000000 -0.000000 -0.000455 -0.000260 0.000303 20 C 0.320096 -0.000038 -0.000002 0.005498 0.002589 -0.002654 21 C -0.255657 -0.000024 0.000000 0.000024 -0.000187 0.002005 22 C -0.040115 -0.000002 -0.000000 0.002922 -0.000469 0.000309 23 C -0.042177 -0.000002 0.000000 0.001013 -0.000870 0.000694 24 C -0.066060 -0.000004 0.000002 -0.003479 0.000824 -0.000350 25 C 0.357632 0.000074 -0.000003 0.036069 0.000313 -0.009872 26 C -0.049247 0.044995 -0.066773 -0.101374 0.003274 0.175993 27 C 0.053768 0.017493 -0.024385 -0.035857 0.229837 0.076116 28 C 0.022680 -0.004125 0.287009 0.082034 0.094708 -0.010915 29 C -0.006494 0.082394 -0.181202 0.030597 0.034719 0.016785 30 C -0.024268 -0.008815 0.034033 -0.016668 0.040259 -0.012711 31 C -0.109983 0.147651 0.018535 -0.065386 0.105081 0.007746 32 H 0.000482 -0.000050 -0.000049 0.001255 0.018751 -0.047481 33 H -0.000172 0.003745 -0.002025 -0.001862 -0.072821 0.007316 34 H -0.001465 -0.002107 0.000561 -0.019944 -0.097470 0.139472 35 H -0.164079 0.016488 0.000174 -0.011773 -0.000708 -0.009503 36 H -0.196441 -0.000041 -0.000000 -0.000003 -0.000949 0.000606 37 H 0.013329 0.000003 0.000000 -0.000299 0.000359 -0.000158 38 H 0.000610 -0.000000 0.000000 0.000041 0.000002 0.000006 39 H 0.000068 0.000000 -0.000000 -0.000382 -0.000126 0.000448 40 H 0.003295 0.000056 -0.000012 0.003143 0.004920 -0.009679 41 H -0.000139 -0.001354 -0.024409 -0.004712 0.014046 -0.016520 42 H 0.000033 -0.001489 -0.015517 -0.000544 -0.000049 -0.000165 43 H 0.001033 -0.025819 -0.001590 0.000175 -0.001622 0.000273 44 H -0.004101 0.001290 -0.000096 0.005719 0.023611 -0.019797 45 H -0.104129 -0.002134 0.000037 -0.001269 -0.069070 0.039557 46 H -0.003664 -0.001781 0.000614 -0.013590 -0.003250 0.002359 47 H -0.013102 0.000478 -0.000191 0.000273 -0.000654 0.000505 48 H -0.001694 0.003870 -0.001143 0.005468 0.001985 -0.002121 7 8 9 10 11 12 1 S 0.000152 -0.233060 0.000054 0.006598 -0.010466 0.253809 2 F -0.000262 0.000206 0.000000 -0.002267 -0.010308 -0.060844 3 F 0.001314 -0.000030 0.000000 0.001504 -0.016531 -0.000370 4 O -0.005340 0.049379 0.000000 0.020201 -0.029875 -0.008322 5 N 0.060914 -0.009737 0.000000 0.024853 0.229811 -0.483371 6 N -0.018411 0.001574 -0.000000 0.251264 -0.189584 -0.190412 7 N 7.042036 -0.000568 0.000000 0.277554 0.048881 0.074990 8 N -0.000568 7.151153 0.000034 0.001888 0.006847 0.202434 9 N 0.000000 0.000034 7.048836 0.000000 -0.000000 -0.000002 10 C 0.277554 0.001888 0.000000 5.087123 -0.327976 -0.055802 11 C 0.048881 0.006847 -0.000000 -0.327976 6.620898 -1.352904 12 C 0.074990 0.202434 -0.000002 -0.055802 -1.352904 14.616742 13 C 0.005548 -0.026345 -0.000008 -0.056961 0.419811 -2.909748 14 C 0.008281 -0.295740 0.000027 -0.033698 -0.054246 1.048655 15 C 0.000491 0.151539 -0.000000 0.000865 -0.013990 -0.176038 16 C 0.004107 0.432158 -0.000167 -0.020548 0.024966 0.243826 17 C -0.000435 0.111636 -0.000175 -0.005014 0.004829 -0.113992 18 C 0.000875 -0.313518 -0.004100 0.001559 -0.013031 -0.116546 19 C -0.000003 -0.001525 -0.324261 -0.000223 0.000074 0.001115 20 C 0.000099 -0.230677 0.032038 -0.000852 0.000580 0.002915 21 C -0.000075 -0.104294 0.001728 -0.000699 0.000070 -0.008770 22 C -0.000015 -0.030765 -0.053259 -0.000162 0.000279 0.005008 23 C 0.000005 0.019061 0.665366 -0.000135 -0.000158 0.006774 24 C -0.000006 0.048931 -0.034166 -0.000806 0.001450 -0.004586 25 C -0.000093 0.124739 0.004139 0.003757 -0.000333 0.045811 26 C -0.010409 0.041218 -0.000003 0.032891 0.306428 -2.295458 27 C -0.004240 -0.039693 0.000001 0.054537 -0.037146 -1.605463 28 C 0.020039 -0.004621 0.000000 0.030859 -0.204200 0.291476 29 C -0.011317 0.000834 -0.000000 0.000337 0.077267 -0.302009 30 C 0.005899 -0.009830 0.000000 0.001874 -0.051287 -0.543786 31 C -0.002729 -0.004893 -0.000000 0.002371 -0.022324 -0.872607 32 H -0.023163 0.000196 0.000000 0.412702 -0.035038 0.058447 33 H -0.009094 0.000227 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0.001033 -0.004101 -0.104129 -0.003664 -0.013102 -0.001694 2 F -0.025819 0.001290 -0.002134 -0.001781 0.000478 0.003870 3 F -0.001590 -0.000096 0.000037 0.000614 -0.000191 -0.001143 4 O 0.000175 0.005719 -0.001269 -0.013590 0.000273 0.005468 5 N -0.001622 0.023611 -0.069070 -0.003250 -0.000654 0.001985 6 N 0.000273 -0.019797 0.039557 0.002359 0.000505 -0.002121 7 N 0.000143 -0.008375 0.006549 0.000070 0.000047 0.000155 8 N -0.000187 0.019581 -0.045375 -0.018239 0.012485 0.008375 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000132 0.004328 -0.032797 -0.001583 0.000255 0.001160 11 C 0.000157 0.055945 0.020192 0.005672 -0.001048 -0.010250 12 C 0.003613 0.451570 0.146665 -0.033383 -0.030315 0.025595 13 C 0.004137 -0.188303 -0.035858 -0.016783 -0.020322 0.000803 14 C -0.002768 0.034797 0.075032 0.008372 -0.106317 -0.149856 15 C 0.003626 0.008566 -0.078602 0.315462 0.554413 0.509067 16 C -0.002850 -0.003317 0.226805 0.039844 0.010345 -0.095237 17 C -0.000048 -0.002791 0.068937 -0.007625 0.020467 -0.008068 18 C -0.000509 -0.000166 -0.085774 -0.015876 -0.046591 0.002195 19 C 0.000000 0.000089 0.001656 0.000056 -0.000012 -0.000003 20 C -0.000022 -0.001388 0.005824 -0.002406 -0.004105 0.003133 21 C -0.000014 -0.000468 0.003571 0.002515 -0.002196 0.000165 22 C -0.000001 -0.000044 -0.001159 0.000795 -0.000263 0.000074 23 C 0.000001 0.000019 0.005251 0.001221 -0.000197 -0.000144 24 C 0.000007 0.000616 0.005440 -0.000152 0.002205 -0.001679 25 C 0.000026 0.000313 -0.016849 0.007654 0.001982 -0.002739 26 C -0.006547 -0.014702 -0.069645 0.058228 0.019714 -0.007760 27 C 0.012692 -0.022218 0.021667 0.013842 -0.002887 0.034797 28 C -0.007696 -0.009361 0.004750 -0.010719 -0.008400 -0.006264 29 C -0.100317 0.008869 -0.000687 -0.003768 0.003275 0.013947 30 C 0.403511 0.033965 -0.011505 0.001938 0.004454 0.023034 31 C -0.030021 0.022663 -0.030265 -0.003656 0.017962 0.063146 32 H -0.000052 0.002174 -0.006069 -0.000138 0.000013 0.000038 33 H -0.000580 -0.023710 0.019193 0.000232 -0.000303 -0.000673 34 H 0.000157 -0.010689 0.040811 0.014258 0.000204 -0.005711 35 H -0.005990 -0.029615 0.032189 0.008243 -0.034684 -0.017626 36 H -0.000003 -0.000784 -0.001694 -0.000626 0.001292 -0.000383 37 H 0.000000 0.000230 0.000642 0.000411 -0.000365 0.000005 38 H 0.000000 -0.000009 -0.000191 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000006 0.000031 0.000314 -0.000042 -0.000025 40 H 0.000003 0.001085 -0.005869 -0.009295 0.002196 0.001365 41 H 0.001226 0.001054 -0.006599 -0.001602 -0.000136 -0.001171 42 H -0.000415 0.000016 -0.000332 -0.000088 0.000078 -0.000801 43 H 0.685593 -0.002726 0.000645 0.000282 0.000226 -0.001663 44 H -0.002726 0.754357 -0.119601 -0.003714 0.001593 0.003699 45 H 0.000645 -0.119601 0.855443 0.008988 -0.004448 -0.006291 46 H 0.000282 -0.003714 0.008988 0.679979 -0.026509 -0.053240 47 H 0.000226 0.001593 -0.004448 -0.026509 0.618447 -0.007292 48 H -0.001663 0.003699 -0.006291 -0.053240 -0.007292 0.652551 Mulliken charges: 1 1 S -0.780719 2 F -0.304634 3 F -0.305318 4 O -0.556775 5 N 0.518761 6 N -0.385589 7 N -0.465853 8 N -0.022335 9 N -0.326600 10 C 0.360478 11 C 0.207896 12 C -0.505202 13 C -0.044894 14 C -0.093977 15 C -0.433818 16 C 1.207907 17 C 0.691060 18 C -0.326733 19 C -0.838060 20 C 0.794827 21 C -0.195442 22 C -0.351967 23 C 1.227485 24 C -0.511716 25 C 0.021994 26 C 0.519979 27 C -0.319784 28 C -0.080684 29 C 0.171597 30 C -0.334309 31 C 0.218065 32 H -0.009887 33 H 0.018344 34 H 0.577165 35 H 0.086729 36 H 0.015760 37 H 0.014633 38 H 0.052952 39 H 0.066133 40 H -0.037437 41 H 0.011873 42 H 0.072849 43 H 0.074047 44 H 0.029832 45 H 0.146341 46 H 0.060385 47 H 0.037437 48 H 0.027205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.780719 2 F -0.304634 3 F -0.305318 4 O 0.020390 5 N 0.518761 6 N -0.385589 7 N -0.465853 8 N -0.022335 9 N -0.326600 10 C 0.350591 11 C 0.226240 12 C -0.329030 13 C -0.044894 14 C -0.007248 15 C -0.308790 16 C 1.207907 17 C 0.706820 18 C -0.326733 19 C -0.838060 20 C 0.794827 21 C -0.180810 22 C -0.299015 23 C 1.227485 24 C -0.445583 25 C -0.015443 26 C 0.519979 27 C -0.307911 28 C -0.080684 29 C 0.244446 30 C -0.260263 31 C 0.218065 Electronic spatial extent (au): = 99754.6546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4195 Y= 0.9482 Z= -3.0546 Tot= 12.8248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.3766 YY= -193.0429 ZZ= -234.7416 XY= -101.2861 XZ= -92.9734 YZ= -3.2699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3438 YY= 17.6774 ZZ= -24.0212 XY= -101.2861 XZ= -92.9734 YZ= -3.2699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -320.3497 YYY= -5083.4967 ZZZ= -3940.4407 XYY= -1039.6792 XXY= -1700.7499 XXZ= -1232.7309 XZZ= -1028.4303 YZZ= -1542.6404 YYZ= -1167.7630 XYZ= -583.5960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4246.3525 YYYY= -93491.1531 ZZZZ= -59225.6157 XXXY= -2324.0924 XXXZ= -2944.9751 YYYX= -12021.3580 YYYZ= -26903.3304 ZZZX= -12679.6227 ZZZY= -23911.9059 XXYY= -16328.3912 XXZZ= -11103.1689 YYZZ= -21410.8303 XXYZ= -8534.8872 YYXZ= -5129.3405 ZZXY= -5606.6904 N-N= 3.134811782134D+03 E-N=-1.047657530705D+04 KE= 1.788437338564D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\26-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1 \S,0,-2.995443,7.9843,6.706317\F,0,-2.014303,10.796734,2.824206\F,0,2. 46375,9.476361,0.054291\O,0,1.049214,8.394194,4.507369\N,0,1.083031,11 .160041,5.095506\N,0,2.108705,10.875576,5.924524\N,0,2.700841,12.49006 4,4.453909\N,0,-0.529434,7.361494,6.476605\N,0,3.814984,4.264222,11.91 2591\C,0,3.051101,11.7,5.501633\C,0,1.454046,12.115009,4.22447\C,0,-0. 144468,10.404107,5.144611\C,0,-0.08409,9.16766,4.204845\C,0,-1.387654, 8.322018,4.372607\C,0,-1.376626,7.099755,3.447389\C,0,-1.519684,7.8742 35,5.800092\C,0,-2.201416,7.29672,8.061962\C,0,-0.88817,7.035719,7.764 636\C,0,3.016085,4.736446,11.211058\C,0,0.11176,6.45062,8.664184\C,0,- 0.089854,6.417307,10.052427\C,0,0.857272,5.852851,10.892013\C,0,2.0345 26,5.316013,10.349379\C,0,2.251844,5.351019,8.964597\C,0,1.29514,5.914 783,8.134201\C,0,0.06286,9.64452,2.768864\C,0,1.203654,9.323511,2.0333 96\C,0,1.35058,9.800495,0.738779\C,0,0.39419,10.599687,0.128434\C,0,-0 .749336,10.926287,0.851622\C,0,-0.894012,10.44822,2.145031\H,0,4.02437 ,11.736146,5.972211\H,0,0.792752,12.50176,3.46227\H,0,0.850015,7.94196 1,5.352327\H,0,-2.242499,8.956743,4.125406\H,0,-2.739547,7.104414,8.97 9633\H,0,-0.985671,6.851877,10.48466\H,0,0.697493,5.83242,11.965098\H, 0,3.163806,4.934621,8.54907\H,0,1.454548,5.937028,7.061515\H,0,1.97261 1,8.706132,2.481053\H,0,0.543403,10.95566,-0.885221\H,0,-1.529813,11.5 47838,0.425533\H,0,-0.974931,11.057084,4.874131\H,0,-0.276417,10.07895 ,6.177759\H,0,-0.49837,6.482903,3.65109\H,0,-2.273728,6.494758,3.60138 8\H,0,-1.346471,7.41275,2.400486\\Version=ES64L-G16RevA.03\HF=-1794.66 11003\RMSD=5.383e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 1 days 7 hours 44 minutes 34.6 seconds. Elapsed time: 0 days 7 hours 56 minutes 51.6 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 11:55:53 2024.