Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-34167.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= 34169. 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 25-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=aceto nitrile) ---------------------------------------------------------------------- 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=2,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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 -2.99545 7.98425 6.70626 F -2.01439 10.79672 2.82422 F 2.46363 9.47647 0.05419 O 1.0492 8.3942 4.50727 N 1.08307 11.15994 5.09557 N 2.1086 10.87546 5.92475 N 2.70107 12.4898 4.4541 N -0.52942 7.3615 6.47658 N 3.815 4.26436 11.91264 C 3.05112 11.69978 5.50193 C 1.45428 12.11482 4.22452 C -0.14448 10.40409 5.14458 C -0.08411 9.16766 4.20479 C -1.38766 8.32199 4.37256 C -1.37661 7.09973 3.44735 C -1.51968 7.87421 5.80005 C -2.20142 7.2967 8.06192 C -0.88816 7.03573 7.76461 C 3.01611 4.73656 11.21109 C 0.11178 6.45067 8.66417 C -0.08986 6.41734 10.05241 C 0.85727 5.85291 10.89201 C 2.03455 5.31611 10.3494 C 2.25189 5.35114 8.96462 C 1.29518 5.91487 8.13421 C 0.0628 9.64454 2.76881 C 1.20359 9.32356 2.03332 C 1.35048 9.80057 0.73871 C 0.39406 10.59976 0.1284 C -0.74945 10.92633 0.85161 C -0.8941 10.44824 2.14501 H 4.02432 11.73588 5.97264 H 0.79313 12.50156 3.46219 H 0.8501 7.94204 5.35228 H -2.24252 8.9567 4.12537 H -2.73955 7.10438 8.97959 H -0.98569 6.85189 10.48463 H 0.69749 5.83247 11.96509 H 3.16387 4.93477 8.54911 H 1.45461 5.93714 7.06153 H 1.97257 8.7062 2.48096 H 0.54326 10.95575 -0.88525 H -1.52995 11.54788 0.42555 H -0.97489 11.05711 4.87406 H -0.2765 10.07892 6.17771 H -0.49834 6.4829 3.65104 H -2.2737 6.49471 3.60135 H -1.34646 7.41272 2.40045 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995452 7.984251 6.706262 2 9 0 -2.014387 10.796721 2.824217 3 9 0 2.463631 9.476465 0.054190 4 8 0 1.049204 8.394200 4.507266 5 7 0 1.083068 11.159942 5.095573 6 7 0 2.108603 10.875457 5.924754 7 7 0 2.701066 12.489795 4.454101 8 7 0 -0.529424 7.361503 6.476581 9 7 0 3.815004 4.264355 11.912642 10 6 0 3.051118 11.699777 5.501930 11 6 0 1.454281 12.114820 4.224515 12 6 0 -0.144479 10.404090 5.144576 13 6 0 -0.084111 9.167656 4.204791 14 6 0 -1.387660 8.321992 4.372564 15 6 0 -1.376611 7.099728 3.447347 16 6 0 -1.519676 7.874212 5.800051 17 6 0 -2.201419 7.296700 8.061923 18 6 0 -0.888164 7.035730 7.764611 19 6 0 3.016112 4.736564 11.211093 20 6 0 0.111776 6.450666 8.664174 21 6 0 -0.089856 6.417341 10.052412 22 6 0 0.857274 5.852911 10.892010 23 6 0 2.034553 5.316111 10.349396 24 6 0 2.251889 5.351135 8.964619 25 6 0 1.295181 5.914873 8.134209 26 6 0 0.062800 9.644541 2.768813 27 6 0 1.203585 9.323561 2.033320 28 6 0 1.350480 9.800568 0.738706 29 6 0 0.394064 10.599757 0.128397 30 6 0 -0.749453 10.926329 0.851611 31 6 0 -0.894097 10.448236 2.145014 32 1 0 4.024324 11.735882 5.972638 33 1 0 0.793128 12.501557 3.462186 34 1 0 0.850100 7.942044 5.352279 35 1 0 -2.242518 8.956704 4.125368 36 1 0 -2.739550 7.104383 8.979591 37 1 0 -0.985692 6.851887 10.484633 38 1 0 0.697487 5.832470 11.965094 39 1 0 3.163875 4.934773 8.549109 40 1 0 1.454606 5.937136 7.061526 41 1 0 1.972565 8.706199 2.480960 42 1 0 0.543258 10.955750 -0.885254 43 1 0 -1.529949 11.547876 0.425551 44 1 0 -0.974894 11.057113 4.874057 45 1 0 -0.276501 10.078922 6.177712 46 1 0 -0.498335 6.482904 3.651044 47 1 0 -2.273696 6.494705 3.601349 48 1 0 -1.346464 7.412724 2.400445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893133 0.000000 3 F 8.733748 5.428515 0.000000 4 O 4.622000 4.241503 4.796018 0.000000 5 N 5.414209 3.858136 5.491411 2.827823 0.000000 6 N 5.917872 5.159319 6.045390 3.047661 1.349146 7 N 7.604109 5.268635 5.338141 4.416489 2.190414 8 N 2.553794 5.229302 7.394494 2.727037 4.351489 9 N 9.344856 12.619551 13.023639 8.918793 10.073978 10 C 7.198372 5.800431 5.913216 3.990471 2.080810 11 C 6.559024 3.966091 5.036995 3.753272 1.344743 12 C 4.052472 3.005791 5.794373 2.422953 1.442423 13 C 4.016679 2.878507 4.879943 1.405037 2.474874 14 C 2.853982 2.985707 5.900305 2.441652 3.831605 15 C 3.744804 3.803000 5.648881 2.946806 5.025138 16 C 1.735293 4.200165 7.172787 2.922469 4.250481 17 C 1.714944 6.302277 9.520392 4.940308 5.874668 18 C 2.541743 6.310382 8.754559 4.026057 5.293264 19 C 8.184123 11.505265 12.134594 7.885957 9.077226 20 C 3.979971 7.583789 9.424357 4.683586 5.987955 21 C 4.700470 8.667733 10.763038 5.996172 6.959761 22 C 6.075080 9.888224 11.539882 6.874587 7.862203 23 C 6.759611 10.151814 11.112332 6.676528 7.915702 24 C 6.290315 9.249868 9.821351 5.529439 7.076574 25 C 4.973016 7.936101 8.907127 4.400259 6.065398 26 C 5.254805 2.375983 3.627867 2.357661 2.958243 27 C 6.423554 3.626439 2.351181 2.647254 3.572704 28 C 7.602490 4.082157 1.346369 4.033693 4.571837 29 C 7.848439 3.620342 2.355929 4.946533 5.045926 30 C 6.926563 2.346919 3.614124 4.796943 4.628598 31 C 5.593916 1.355658 4.073110 3.684524 3.622362 32 H 7.993134 6.874635 6.524474 4.708024 3.122809 33 H 6.729296 3.345984 4.853473 4.245957 2.133530 34 H 4.077171 4.769231 5.746971 0.978843 3.236517 35 H 2.858949 2.265105 6.244396 3.361204 4.105494 36 H 2.451057 7.214420 10.600125 6.001664 6.793053 37 H 4.426903 8.677667 11.295149 6.499881 7.202852 38 H 6.776671 10.749590 12.580445 7.893375 8.701779 39 H 7.115667 9.692844 9.658207 5.725030 7.416832 40 H 4.911202 7.321493 7.915032 3.567318 5.592916 41 H 6.561675 4.514853 2.593004 2.248523 3.694355 42 H 8.887260 4.508549 2.599745 5.991393 6.008609 43 H 7.368477 2.559788 4.514126 5.766984 5.365394 44 H 4.108785 2.313049 6.128052 3.364909 2.072402 45 H 3.472709 3.844660 6.735637 2.717751 2.046474 46 H 4.221847 4.646620 5.538232 2.604044 5.144141 47 H 3.518546 4.379328 6.626877 3.933247 5.938435 48 H 4.646059 3.475218 4.927551 3.337846 5.216127 6 7 8 9 10 6 N 0.000000 7 N 2.262724 0.000000 8 N 4.428495 6.389512 0.000000 9 N 9.081480 11.159236 7.616898 0.000000 10 C 1.321597 1.358164 5.708839 9.847144 0.000000 11 C 2.203400 1.322040 5.621469 11.238777 2.086609 12 C 2.430482 3.595003 3.343614 9.958944 3.466749 13 C 3.268463 4.342347 2.936243 9.932594 4.233659 14 C 4.599275 5.839085 2.466981 10.019227 5.691015 15 C 5.704419 6.833288 3.156344 10.327315 6.707201 16 C 4.710354 6.397644 1.304286 8.879958 5.967913 17 C 5.995939 8.001186 2.305011 7.760187 7.316406 18 C 5.206649 7.320442 1.376170 6.856126 6.510837 19 C 8.151991 10.289256 6.471224 1.163349 9.004560 20 C 5.574093 7.803859 2.454857 5.389471 6.796520 21 C 6.461082 8.718086 3.724410 4.831536 7.647008 22 C 7.173941 9.428386 4.867730 3.509041 8.249349 23 C 7.105580 9.309161 5.075067 2.592284 8.079760 24 C 6.307095 8.456181 4.238822 3.509310 7.275592 25 C 5.490969 7.664810 2.858260 4.832212 6.593734 26 C 3.957326 4.230380 4.394375 11.253224 4.541362 27 C 4.286105 4.257660 5.157088 11.402459 4.592498 28 C 5.350255 4.781233 6.512011 12.711427 5.402543 29 C 6.050901 5.254162 7.185997 13.809728 6.094656 30 C 5.823045 5.227661 6.663084 13.695349 6.055413 31 C 4.846149 4.735509 5.331358 12.482891 5.329161 32 H 2.100622 2.150663 6.334491 9.547313 1.081665 33 H 3.230931 2.150410 6.103759 12.181685 3.146733 34 H 3.242911 4.991477 1.871943 8.084208 4.357457 35 H 5.084452 6.085213 3.317764 10.924896 6.118983 36 H 6.859855 8.892864 3.349004 7.722093 8.169676 37 H 6.823216 9.041322 4.066002 5.637483 8.038980 38 H 7.994290 10.234712 5.828124 3.490079 9.040872 39 H 6.579709 8.605907 4.881070 3.490957 7.420464 40 H 5.109499 7.161681 2.511445 5.648274 6.179743 41 H 4.072334 4.328926 4.902361 10.586840 4.387601 42 H 6.988058 5.959710 8.262316 14.807607 6.902105 43 H 6.628155 5.917594 7.425748 14.614084 6.839508 44 H 3.262655 3.967571 4.052661 10.891573 4.125047 45 H 2.527286 4.201077 2.745480 9.134496 3.762566 46 H 5.591100 6.853014 2.959149 9.580232 6.575725 47 H 6.617684 7.836871 3.472864 10.541552 7.684961 48 H 6.028993 6.810041 4.157531 11.270975 6.880172 11 12 13 14 15 11 C 0.000000 12 C 2.515779 0.000000 13 C 3.324577 1.554223 0.000000 14 C 4.741739 2.544923 1.562861 0.000000 15 C 5.811118 3.913763 2.553547 1.532996 0.000000 16 C 5.413824 2.953150 2.505733 1.501884 2.481030 17 C 7.162690 4.732630 4.781311 3.914690 4.691846 18 C 6.619402 4.331686 4.226574 3.661960 4.345278 19 C 10.280576 8.883289 8.850662 8.888981 9.228018 20 C 7.320897 5.299321 5.225562 4.916105 5.463686 21 C 8.295180 6.323291 6.462116 6.129654 6.763747 22 C 9.166428 7.399307 7.522808 7.323883 7.871963 23 C 9.169151 7.597754 7.555085 7.514611 7.902886 24 C 8.297723 6.772567 6.532893 6.569572 6.831097 25 C 7.331464 5.582436 5.284257 5.209782 5.523498 26 C 3.187094 2.502824 1.520209 2.534756 3.001397 27 C 3.557430 3.558754 2.529378 3.631770 3.688132 28 C 4.185379 4.691570 3.804257 4.784195 4.697691 29 C 4.494181 5.048798 4.347017 5.135729 5.138183 30 C 4.200647 4.366724 3.844402 4.425719 4.666267 31 C 3.552000 3.092127 2.557077 3.118733 3.625106 32 H 3.131238 4.454018 5.157548 6.595791 7.552557 33 H 1.080664 2.847615 3.526458 4.801394 5.821318 34 H 4.364510 2.663456 1.921355 2.472200 3.049017 35 H 4.863111 2.745083 2.170145 1.093045 2.158209 36 H 8.081055 5.685930 5.840134 4.953269 5.697662 37 H 8.534694 6.468539 6.753669 6.299220 7.052492 38 H 9.997861 8.253974 8.482727 8.257849 8.857756 39 H 8.554408 7.242201 6.880393 7.045087 7.164567 40 H 6.797971 5.117172 4.578738 4.582197 4.736000 41 H 3.863586 3.802573 2.722949 3.875164 3.838181 42 H 5.318190 6.093945 5.431338 6.189489 6.109520 43 H 4.864070 5.049452 4.694523 5.099557 5.379664 44 H 2.727919 1.090508 2.193504 2.811184 4.225846 45 H 3.309904 1.091116 2.181705 2.753187 4.188166 46 H 5.988327 4.210885 2.772384 2.166503 1.092398 47 H 6.772875 4.711518 3.507576 2.172282 1.092946 48 H 5.768978 4.233591 2.815846 2.172031 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431945 0.000000 18 C 2.227410 1.371546 0.000000 19 C 7.726421 6.610159 5.692783 0.000000 20 C 3.590448 2.535616 1.466763 4.226122 0.000000 21 C 4.716930 3.032164 2.500747 3.716798 1.403200 22 C 5.971900 4.410161 3.771769 2.451250 2.424115 23 C 6.314504 5.205644 4.263857 1.428935 2.797188 24 C 5.532189 4.942877 3.760028 2.451200 2.424731 25 C 4.148581 3.760437 2.481918 3.717154 1.402991 26 C 3.850545 6.217400 5.715612 10.202077 6.705111 27 C 4.868781 7.214310 6.515925 10.419084 7.308474 28 C 6.129099 8.515565 7.875227 11.751143 8.693059 29 C 6.577131 8.977057 8.523976 12.809306 9.494953 30 C 5.864786 8.201891 7.933824 12.641659 9.044856 31 C 4.514005 6.830160 6.574580 11.406433 7.713092 32 H 6.758566 7.926621 7.031012 8.800475 7.105343 33 H 5.676883 7.564088 7.156317 11.192959 8.008633 34 H 2.412662 4.131635 3.108426 7.020855 3.706478 35 H 2.121050 4.272443 4.332263 9.781118 5.694180 36 H 3.491447 1.081058 2.215518 6.611642 2.942260 37 H 4.824479 2.746885 2.727972 4.584405 2.163212 38 H 6.862381 5.077634 4.648245 2.673116 3.409002 39 H 6.175214 5.882383 4.631250 2.673440 3.409762 40 H 3.766953 4.026876 2.681382 4.593319 2.152995 41 H 4.889204 7.110273 6.236281 9.646876 6.839744 42 H 7.644925 10.048576 9.603941 13.824431 10.567570 43 H 6.510082 8.765703 8.639048 13.542103 9.826073 44 H 3.359332 5.080114 4.953216 9.799770 6.063431 45 H 2.559074 3.872508 3.486172 8.044689 4.415597 46 H 2.756285 4.797772 4.168815 8.517945 5.050222 47 H 2.702938 4.532675 4.420991 9.432992 5.596840 48 H 3.435156 5.726844 5.396892 10.189280 6.502793 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411228 1.403057 0.000000 24 C 2.793539 2.431371 1.402166 0.000000 25 C 2.418740 2.793039 2.410859 1.386604 0.000000 26 C 7.967995 8.999665 8.949210 7.849424 6.649561 27 C 8.626989 9.520595 9.268618 8.057420 6.989162 28 C 10.013287 10.904899 10.627496 9.395512 8.354349 29 C 10.780207 11.772955 11.622261 10.444059 9.319505 30 C 10.267462 11.363571 11.376869 10.291343 9.073668 31 C 8.911894 10.034653 10.110766 9.076601 7.823987 32 H 7.864980 8.296974 8.020515 7.270383 6.782681 33 H 9.012681 9.970501 10.030226 9.139655 8.090999 34 H 5.029860 5.920570 5.767983 4.661204 3.470829 35 H 6.797953 8.064099 8.383661 7.524505 6.151330 36 H 2.940042 4.261534 5.278858 5.290422 4.290531 37 H 1.085434 2.135517 3.390985 3.878741 3.406592 38 H 2.149497 1.085108 2.159827 3.413312 3.878106 39 H 3.878749 3.413586 2.159125 1.085230 2.150524 40 H 3.400200 3.877694 3.395895 2.144952 1.084694 41 H 8.174310 8.951586 8.567895 7.305636 6.341102 42 H 11.858774 12.839062 12.658864 11.460852 10.359852 43 H 11.003305 12.152293 12.248399 11.207925 9.956681 44 H 7.009004 8.164332 8.484999 7.726772 6.498035 45 H 5.334352 6.431891 6.740051 6.042481 4.861828 46 H 6.414723 7.393656 7.255677 6.089229 4.861906 47 H 6.811120 7.960440 8.092356 7.110087 5.798268 48 H 7.818085 8.910452 8.888919 7.764449 6.488289 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409107 1.387494 0.000000 29 C 2.827361 2.431611 1.387772 0.000000 30 C 2.445076 2.789204 2.385331 1.391876 0.000000 31 C 1.396676 2.382780 2.726775 2.397720 1.386501 32 H 5.507438 5.412401 6.187805 6.973143 7.047641 33 H 3.029304 3.508531 3.875994 3.858788 3.417016 34 H 3.192590 3.612344 4.998955 5.878805 5.632099 35 H 2.761857 4.048071 5.009114 5.062308 4.101969 36 H 7.271818 8.289979 9.586967 10.019022 9.199555 37 H 8.272371 9.073412 10.446794 11.099634 10.461931 38 H 9.975284 10.539639 11.924931 12.764266 12.310586 39 H 8.075296 8.096895 9.379060 10.520090 10.510202 40 H 5.840322 6.067433 7.410466 8.422177 8.265166 41 H 2.147219 1.082981 2.149438 3.407606 3.872097 42 H 3.911817 3.408540 2.150186 1.084656 2.165333 43 H 3.413270 3.873591 3.383493 2.165423 1.084906 44 H 2.739383 3.977532 4.907891 4.960293 4.030881 45 H 3.453173 4.465110 5.683954 6.108612 5.413791 46 H 3.330038 3.685498 4.786097 5.491256 5.257748 47 H 4.009214 4.748960 5.679622 6.002482 5.433569 48 H 2.665094 3.207620 3.966949 4.283552 3.885966 31 32 33 34 35 31 C 0.000000 32 H 6.363930 0.000000 33 H 2.966108 4.162842 0.000000 34 H 4.428292 4.985354 4.936077 0.000000 35 H 2.822182 7.099968 4.713909 3.478381 0.000000 36 H 7.829335 8.731697 8.488290 5.171524 5.219350 37 H 9.082475 8.325369 9.186824 5.558744 6.815432 38 H 10.966878 9.045864 10.806725 6.942832 8.936765 39 H 9.374318 7.323500 9.420905 4.961548 8.060676 40 H 7.073791 6.435416 7.515612 2.703074 5.604243 41 H 3.371247 5.057718 4.093729 3.176214 4.531419 42 H 3.392062 7.730272 4.620843 6.934219 6.071496 43 H 2.137772 7.852100 3.940475 6.552809 4.572808 44 H 2.797309 5.163312 2.684343 3.641834 2.564980 45 H 4.096397 4.613531 3.793066 2.552806 3.055603 46 H 4.260119 7.310131 6.158549 2.615639 3.063796 47 H 4.433352 8.529830 6.745891 3.862467 2.517341 48 H 3.079645 7.765026 5.621510 3.717310 2.482367 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726967 2.462533 0.000000 39 H 6.304201 4.963918 4.307886 0.000000 40 H 4.757350 4.302265 4.962778 2.477748 0.000000 41 H 8.185478 8.732041 9.991644 7.243294 5.377507 42 H 11.087156 12.184158 13.834856 11.494651 9.442900 43 H 9.714904 11.114570 13.068603 11.478559 9.188261 44 H 5.966028 7.011605 8.965297 8.253391 6.074673 45 H 4.771270 5.428285 7.243949 6.627366 4.575178 46 H 5.814008 6.860875 8.424754 6.308687 3.967774 47 H 5.432699 7.011857 8.900490 7.515377 5.117025 48 H 6.732082 8.111645 9.907444 8.018071 5.634628 41 42 43 44 45 41 H 0.000000 42 H 4.293576 0.000000 43 H 4.956555 2.523294 0.000000 44 H 4.465560 5.956906 4.509783 0.000000 45 H 4.539674 7.164239 6.067645 1.773169 0.000000 46 H 3.523845 6.455174 6.092780 4.758808 4.400523 47 H 4.916982 6.925732 6.014432 4.911440 4.844899 48 H 3.563076 5.188439 4.586214 4.420225 4.745648 46 47 48 46 H 0.000000 47 H 1.776096 0.000000 48 H 1.774228 1.773327 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): 0.2327075 0.0737508 0.0661743 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 3134.8676254962 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 = 3134.8132192107 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 3.89D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1152. Error on total polarization charges = 0.02057 SCF Done: E(RAPFD) = -1794.66106626 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 0.12976842D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. 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 7 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 -1.7934 1.0912 -1.5468 6.7998 0.6902 2 -0.2690 -0.0953 0.4876 0.3192 0.0361 3 -0.3019 0.3199 -0.6102 0.5659 0.0641 4 -0.0792 -0.4043 0.6635 0.6099 0.0730 5 0.1996 -0.1820 0.3079 0.1678 0.0203 6 0.1399 -0.3012 0.6732 0.5634 0.0704 7 0.2421 -0.2318 0.3731 0.2515 0.0319 8 -0.4324 0.2842 -0.1171 0.2814 0.0364 9 0.1568 -0.1224 -0.1499 0.0620 0.0080 10 0.0572 0.0930 -0.0644 0.0161 0.0021 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2733 -0.1659 0.2352 0.1575 0.6896 2 0.0462 0.0163 -0.0826 0.0092 0.0363 3 0.0512 -0.0543 0.1038 0.0164 0.0641 4 0.0152 0.0727 -0.1201 0.0199 0.0741 5 -0.0363 0.0331 -0.0561 0.0056 0.0204 6 -0.0268 0.0569 -0.1274 0.0202 0.0717 7 -0.0459 0.0438 -0.0709 0.0090 0.0318 8 0.0837 -0.0557 0.0226 0.0106 0.0365 9 -0.0304 0.0240 0.0291 0.0023 0.0081 10 -0.0110 -0.0179 0.0121 0.0006 0.0020 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5591 4.4745 -3.2267 2 -1.4797 0.0784 -0.7613 3 2.1731 1.0596 -0.5582 4 -2.8876 -0.7179 -0.4884 5 -1.2153 -0.6786 0.4236 6 -2.3314 0.0389 0.6203 7 -1.5837 -1.0728 0.4908 8 1.4346 1.6809 -0.7635 9 0.1150 -0.5776 0.4677 10 0.3566 0.2055 0.2599 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0839 -4.1091 7.6489 3.0597 4.9352 0.1444 2 -0.2077 0.6011 -1.8808 0.6864 0.6950 -1.0827 3 0.1625 -1.4465 2.9054 0.4773 1.0097 0.5759 4 -0.7382 2.1933 -1.6061 0.5794 0.1541 -1.1879 5 -0.1205 0.8513 -1.6228 -0.3473 -0.7086 -0.2136 6 0.0009 2.0349 -1.5379 -0.6374 -0.0892 -2.1284 7 -0.2221 1.0241 -2.4391 -0.2624 -1.0718 0.0132 8 0.3480 -1.3691 0.4901 0.8959 1.4820 -0.6122 9 -0.0793 0.7798 0.7927 -0.3105 -0.3092 0.7083 10 -0.1284 -0.4910 0.5634 -0.2703 0.0574 -0.1899 <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 86.2662 185.5483 -188.2786 27.8453 89.67 2 -8.0227 2.7117 -11.9954 -5.7688 91.49 3 -23.1010 69.3151 -63.4066 -5.7309 90.75 4 -146.5054 130.8865 -131.5658 -49.0616 95.03 5 -6.3997 16.6641 -18.6506 -2.7954 91.14 6 17.8352 -76.5026 4.8762 -17.9304 92.39 7 -30.2249 34.7629 -38.2518 -11.2379 92.76 8 -14.7438 57.0681 -8.8851 11.1464 87.82 9 -3.3995 -4.3015 -5.9284 -4.5431 95.90 10 -4.9899 8.2241 -19.2711 -5.3456 112.22 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 7050.2919 -3452.7599 -3529.5416 22.6635 2 -281.5166 5.2839 262.4976 -4.5784 3 463.9207 -239.6668 -240.8887 -5.5450 4 -161.6457 -205.2671 229.1302 -45.9275 5 171.5671 -87.3301 -92.2337 -2.6655 6 230.6351 8.2866 -295.2642 -18.7808 7 271.0841 -175.8179 -129.4925 -11.4088 8 438.6420 -337.8222 -63.2078 12.5373 9 -12.7519 -49.9977 49.5690 -4.3935 10 -14.4308 -13.5107 11.8341 -5.3692 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4901 -0.1810 -0.3638 1.0349 0.6899 2 -0.0124 -0.0016 -0.0403 0.0543 0.0362 3 -0.0155 -0.0174 -0.0634 0.0962 0.0641 4 -0.0012 -0.0294 -0.0797 0.1103 0.0735 5 -0.0072 -0.0060 -0.0173 0.0305 0.0204 6 -0.0038 -0.0171 -0.0858 0.1066 0.0711 7 -0.0111 -0.0101 -0.0264 0.0477 0.0318 8 -0.0362 -0.0158 -0.0026 0.0547 0.0364 9 -0.0048 -0.0029 -0.0044 0.0121 0.0080 10 -0.0006 -0.0017 -0.0008 0.0031 0.0020 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1433 eV 299.24 nm f=0.6902 =0.000 113 -> 114 0.69884 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50880323 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 4.6129 eV 268.77 nm f=0.0361 =0.000 109 -> 114 0.38176 112 -> 114 0.18491 113 -> 115 0.48562 113 -> 116 0.16827 113 -> 117 -0.18902 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6252 eV 268.06 nm f=0.0641 =0.000 109 -> 114 -0.10627 112 -> 114 0.67226 113 -> 115 -0.14868 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8840 eV 253.86 nm f=0.0730 =0.000 109 -> 114 -0.36580 113 -> 115 0.45524 113 -> 116 -0.12541 113 -> 117 0.31644 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9446 eV 250.75 nm f=0.0203 =0.000 111 -> 114 0.69511 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1038 eV 242.92 nm f=0.0704 =0.000 110 -> 114 0.10281 110 -> 118 0.23384 112 -> 115 -0.36863 112 -> 116 0.44071 113 -> 116 -0.22974 113 -> 117 -0.11854 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1702 eV 239.81 nm f=0.0319 =0.000 106 -> 114 -0.16067 107 -> 114 0.13380 110 -> 114 0.63772 112 -> 116 -0.10956 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2745 eV 235.07 nm f=0.0364 =0.000 103 -> 114 -0.11724 106 -> 114 -0.30783 107 -> 114 0.46439 107 -> 115 0.10924 108 -> 114 -0.12968 109 -> 114 0.18522 110 -> 114 -0.19315 113 -> 116 -0.10716 113 -> 117 0.16833 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2935 eV 234.22 nm f=0.0080 =0.000 112 -> 115 -0.36583 113 -> 116 0.56307 113 -> 117 0.10065 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3575 eV 231.42 nm f=0.0021 =0.000 108 -> 114 -0.11431 110 -> 115 -0.11234 110 -> 118 0.12344 111 -> 115 -0.14896 112 -> 115 0.37634 112 -> 116 0.35929 112 -> 117 0.17807 113 -> 116 0.22522 113 -> 117 0.17524 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99865 -24.75936 -24.75275 -19.17541 -14.44968 Alpha occ. eigenvalues -- -14.38457 -14.37687 -14.36492 -14.35433 -10.30151 Alpha occ. eigenvalues -- -10.29828 -10.29349 -10.28845 -10.26979 -10.26035 Alpha occ. eigenvalues -- -10.25674 -10.25608 -10.25358 -10.24989 -10.24790 Alpha occ. eigenvalues -- -10.24377 -10.23869 -10.23691 -10.23353 -10.23314 Alpha occ. eigenvalues -- -10.22699 -10.22609 -10.22524 -10.22363 -10.22231 Alpha occ. eigenvalues -- -10.19589 -8.03176 -5.97754 -5.97389 -5.97149 Alpha occ. eigenvalues -- -1.26861 -1.26354 -1.11631 -1.06891 -1.01295 Alpha occ. eigenvalues -- -0.94379 -0.93747 -0.90848 -0.90747 -0.87471 Alpha occ. eigenvalues -- -0.85324 -0.83830 -0.82752 -0.80374 -0.79222 Alpha occ. eigenvalues -- -0.78431 -0.76649 -0.75617 -0.69912 -0.68534 Alpha occ. eigenvalues -- -0.66888 -0.65972 -0.65183 -0.65153 -0.63096 Alpha occ. eigenvalues -- -0.61892 -0.61420 -0.58605 -0.58296 -0.57010 Alpha occ. eigenvalues -- -0.56335 -0.55936 -0.54526 -0.53945 -0.52309 Alpha occ. eigenvalues -- -0.51199 -0.50572 -0.50088 -0.49432 -0.49218 Alpha occ. eigenvalues -- -0.48281 -0.47906 -0.46860 -0.46537 -0.46324 Alpha occ. eigenvalues -- -0.45491 -0.45343 -0.45209 -0.44672 -0.44301 Alpha occ. eigenvalues -- -0.43637 -0.42691 -0.42407 -0.41951 -0.40961 Alpha occ. eigenvalues -- -0.40281 -0.39881 -0.39654 -0.38940 -0.38550 Alpha occ. eigenvalues -- -0.38105 -0.37975 -0.37402 -0.36741 -0.36102 Alpha occ. eigenvalues -- -0.35715 -0.35526 -0.32134 -0.31870 -0.31076 Alpha occ. eigenvalues -- -0.30627 -0.30528 -0.30381 -0.29080 -0.28517 Alpha occ. eigenvalues -- -0.27838 -0.26388 -0.24978 Alpha virt. eigenvalues -- -0.07892 -0.04787 -0.03768 -0.03083 -0.01944 Alpha virt. eigenvalues -- -0.00898 -0.00595 -0.00061 0.00790 0.01143 Alpha virt. eigenvalues -- 0.01272 0.01464 0.01629 0.01739 0.02206 Alpha virt. eigenvalues -- 0.02938 0.03063 0.03221 0.03419 0.03484 Alpha virt. eigenvalues -- 0.03714 0.04230 0.04801 0.05022 0.05271 Alpha virt. eigenvalues -- 0.05804 0.05874 0.06219 0.06332 0.06889 Alpha virt. eigenvalues -- 0.07018 0.07225 0.07671 0.07970 0.08275 Alpha virt. eigenvalues -- 0.08461 0.08768 0.08922 0.09066 0.09539 Alpha virt. eigenvalues -- 0.09762 0.09990 0.10549 0.10659 0.10716 Alpha virt. eigenvalues -- 0.10968 0.11205 0.11433 0.11556 0.11837 Alpha virt. eigenvalues -- 0.11999 0.12395 0.12427 0.12742 0.12901 Alpha virt. eigenvalues -- 0.13034 0.13176 0.13268 0.13381 0.13535 Alpha virt. eigenvalues -- 0.13731 0.13949 0.14114 0.14205 0.14331 Alpha virt. eigenvalues -- 0.14639 0.14910 0.15011 0.15271 0.15581 Alpha virt. eigenvalues -- 0.15751 0.15824 0.16140 0.16207 0.16478 Alpha virt. eigenvalues -- 0.16667 0.16884 0.17113 0.17242 0.17623 Alpha virt. eigenvalues -- 0.17887 0.18038 0.18124 0.18353 0.18616 Alpha virt. eigenvalues -- 0.18924 0.19225 0.19328 0.19472 0.19669 Alpha virt. eigenvalues -- 0.19825 0.20242 0.20366 0.20912 0.21040 Alpha virt. eigenvalues -- 0.21198 0.21339 0.21636 0.21685 0.21886 Alpha virt. eigenvalues -- 0.22376 0.22405 0.22794 0.23012 0.23229 Alpha virt. eigenvalues -- 0.23521 0.23660 0.23902 0.24225 0.24431 Alpha virt. eigenvalues -- 0.24942 0.24984 0.25155 0.25236 0.25532 Alpha virt. eigenvalues -- 0.25652 0.25768 0.25950 0.26016 0.26720 Alpha virt. eigenvalues -- 0.26790 0.26932 0.27089 0.27192 0.27277 Alpha virt. eigenvalues -- 0.27611 0.27740 0.27968 0.28067 0.28437 Alpha virt. eigenvalues -- 0.28524 0.28595 0.28752 0.29078 0.29442 Alpha virt. eigenvalues -- 0.29628 0.29821 0.29911 0.30199 0.30331 Alpha virt. eigenvalues -- 0.30751 0.30969 0.31046 0.31519 0.31748 Alpha virt. eigenvalues -- 0.31929 0.32201 0.32429 0.32816 0.33033 Alpha virt. eigenvalues -- 0.33462 0.33957 0.34092 0.34201 0.34284 Alpha virt. eigenvalues -- 0.34659 0.34994 0.35181 0.35555 0.35757 Alpha virt. eigenvalues -- 0.36178 0.36254 0.36663 0.36938 0.37509 Alpha virt. eigenvalues -- 0.37688 0.38225 0.38506 0.38685 0.38968 Alpha virt. eigenvalues -- 0.39192 0.39331 0.39938 0.40348 0.40687 Alpha virt. eigenvalues -- 0.40919 0.41202 0.41649 0.41854 0.42081 Alpha virt. eigenvalues -- 0.42257 0.42300 0.42630 0.42910 0.43383 Alpha virt. eigenvalues -- 0.44007 0.44200 0.44554 0.44907 0.45187 Alpha virt. eigenvalues -- 0.45534 0.45706 0.45921 0.46406 0.46719 Alpha virt. eigenvalues -- 0.46987 0.47486 0.47651 0.47757 0.48211 Alpha virt. eigenvalues -- 0.48554 0.48692 0.49168 0.49610 0.50022 Alpha virt. eigenvalues -- 0.50165 0.50329 0.50540 0.51290 0.51566 Alpha virt. eigenvalues -- 0.51896 0.52147 0.52313 0.52794 0.53015 Alpha virt. eigenvalues -- 0.53628 0.53924 0.54081 0.54815 0.55159 Alpha virt. eigenvalues -- 0.55552 0.55646 0.56177 0.56421 0.56693 Alpha virt. eigenvalues -- 0.57014 0.57131 0.58013 0.58499 0.58591 Alpha virt. eigenvalues -- 0.59025 0.59580 0.59771 0.60018 0.60218 Alpha virt. eigenvalues -- 0.60640 0.60794 0.61093 0.61814 0.62051 Alpha virt. eigenvalues -- 0.62285 0.62662 0.62727 0.63484 0.63808 Alpha virt. eigenvalues -- 0.64061 0.64388 0.64790 0.65260 0.65342 Alpha virt. eigenvalues -- 0.65782 0.66106 0.66252 0.66752 0.66821 Alpha virt. eigenvalues -- 0.67504 0.67706 0.67733 0.68159 0.68428 Alpha virt. eigenvalues -- 0.68740 0.69122 0.69366 0.69737 0.69968 Alpha virt. eigenvalues -- 0.70366 0.70975 0.71260 0.71464 0.72019 Alpha virt. eigenvalues -- 0.72479 0.72733 0.73010 0.73465 0.73864 Alpha virt. eigenvalues -- 0.74030 0.74389 0.74617 0.74746 0.74959 Alpha virt. eigenvalues -- 0.75354 0.75753 0.75994 0.76633 0.76825 Alpha virt. eigenvalues -- 0.77129 0.77274 0.77534 0.78110 0.78363 Alpha virt. eigenvalues -- 0.78524 0.78883 0.79136 0.79689 0.79942 Alpha virt. eigenvalues -- 0.80198 0.80632 0.81159 0.81604 0.81906 Alpha virt. eigenvalues -- 0.82057 0.82377 0.82672 0.83012 0.83092 Alpha virt. eigenvalues -- 0.83309 0.83790 0.84000 0.84570 0.84786 Alpha virt. eigenvalues -- 0.85437 0.85557 0.86370 0.86442 0.86949 Alpha virt. eigenvalues -- 0.87421 0.87706 0.88026 0.88566 0.88733 Alpha virt. eigenvalues -- 0.88987 0.89244 0.89544 0.89664 0.90082 Alpha virt. eigenvalues -- 0.90294 0.90387 0.90741 0.91038 0.91407 Alpha virt. eigenvalues -- 0.91541 0.92067 0.92464 0.92926 0.93479 Alpha virt. eigenvalues -- 0.93589 0.93832 0.94184 0.94996 0.95090 Alpha virt. eigenvalues -- 0.95489 0.95789 0.96048 0.96255 0.96646 Alpha virt. eigenvalues -- 0.97003 0.97651 0.98011 0.98113 0.98313 Alpha virt. eigenvalues -- 0.98898 0.99404 0.99756 1.00157 1.00502 Alpha virt. eigenvalues -- 1.00542 1.00998 1.01467 1.02145 1.02661 Alpha virt. eigenvalues -- 1.02977 1.03493 1.03788 1.04220 1.04390 Alpha virt. eigenvalues -- 1.05296 1.05647 1.05852 1.06075 1.06228 Alpha virt. eigenvalues -- 1.06837 1.07719 1.08003 1.08240 1.08725 Alpha virt. eigenvalues -- 1.09193 1.10394 1.10477 1.10674 1.11091 Alpha virt. eigenvalues -- 1.11504 1.11806 1.12216 1.12863 1.12926 Alpha virt. eigenvalues -- 1.13918 1.14672 1.15555 1.15898 1.16239 Alpha virt. eigenvalues -- 1.17073 1.17420 1.17832 1.18283 1.18780 Alpha virt. eigenvalues -- 1.19041 1.19431 1.20251 1.20723 1.21093 Alpha virt. eigenvalues -- 1.21431 1.21630 1.22604 1.23033 1.23256 Alpha virt. eigenvalues -- 1.23910 1.24679 1.25075 1.25627 1.25686 Alpha virt. eigenvalues -- 1.26636 1.27396 1.27895 1.28146 1.28761 Alpha virt. eigenvalues -- 1.30007 1.30114 1.30864 1.31204 1.31339 Alpha virt. eigenvalues -- 1.32690 1.32941 1.34100 1.34285 1.34934 Alpha virt. eigenvalues -- 1.35574 1.35701 1.36002 1.36557 1.36996 Alpha virt. eigenvalues -- 1.37519 1.39365 1.39625 1.39819 1.40219 Alpha virt. eigenvalues -- 1.40825 1.41697 1.42192 1.42549 1.42801 Alpha virt. eigenvalues -- 1.43463 1.43805 1.44160 1.44606 1.44833 Alpha virt. eigenvalues -- 1.45796 1.46057 1.46996 1.47137 1.47630 Alpha virt. eigenvalues -- 1.48161 1.48757 1.49589 1.49833 1.50437 Alpha virt. eigenvalues -- 1.51177 1.51971 1.52517 1.52730 1.52908 Alpha virt. eigenvalues -- 1.53701 1.53899 1.54964 1.56294 1.56973 Alpha virt. eigenvalues -- 1.57732 1.58208 1.58417 1.58716 1.60357 Alpha virt. eigenvalues -- 1.60760 1.61151 1.62318 1.63117 1.64379 Alpha virt. eigenvalues -- 1.65165 1.65807 1.67055 1.67586 1.68102 Alpha virt. eigenvalues -- 1.68755 1.69217 1.69885 1.71300 1.71982 Alpha virt. eigenvalues -- 1.72288 1.73196 1.73568 1.74054 1.74596 Alpha virt. eigenvalues -- 1.76123 1.77361 1.77643 1.78296 1.79425 Alpha virt. eigenvalues -- 1.79926 1.80313 1.81258 1.81839 1.82344 Alpha virt. eigenvalues -- 1.83772 1.84860 1.85166 1.86866 1.87258 Alpha virt. eigenvalues -- 1.88060 1.88380 1.89326 1.89419 1.90505 Alpha virt. eigenvalues -- 1.90796 1.91642 1.93234 1.94459 1.96030 Alpha virt. eigenvalues -- 1.96774 1.97201 1.98803 2.00058 2.00260 Alpha virt. eigenvalues -- 2.00743 2.01774 2.02313 2.02734 2.04126 Alpha virt. eigenvalues -- 2.04753 2.04957 2.06346 2.06822 2.07730 Alpha virt. eigenvalues -- 2.08961 2.09562 2.10437 2.10599 2.11068 Alpha virt. eigenvalues -- 2.11824 2.13230 2.14800 2.16046 2.17294 Alpha virt. eigenvalues -- 2.17602 2.18072 2.19400 2.19692 2.20318 Alpha virt. eigenvalues -- 2.22733 2.23673 2.25748 2.26318 2.27397 Alpha virt. eigenvalues -- 2.28007 2.29624 2.30766 2.31177 2.32086 Alpha virt. eigenvalues -- 2.33203 2.34982 2.36500 2.37302 2.37745 Alpha virt. eigenvalues -- 2.38817 2.39540 2.40507 2.42168 2.42398 Alpha virt. eigenvalues -- 2.43395 2.45773 2.46063 2.46755 2.48397 Alpha virt. eigenvalues -- 2.48940 2.49997 2.50845 2.52130 2.53470 Alpha virt. eigenvalues -- 2.54229 2.54488 2.55159 2.56207 2.56748 Alpha virt. eigenvalues -- 2.58013 2.59566 2.61320 2.61891 2.62765 Alpha virt. eigenvalues -- 2.65356 2.65632 2.67326 2.68242 2.68695 Alpha virt. eigenvalues -- 2.69679 2.70779 2.71929 2.74957 2.76287 Alpha virt. eigenvalues -- 2.77788 2.79593 2.80272 2.83952 2.84239 Alpha virt. eigenvalues -- 2.84378 2.86142 2.89396 2.89671 2.89991 Alpha virt. eigenvalues -- 2.90388 2.90615 2.92042 2.92251 2.92967 Alpha virt. eigenvalues -- 2.94072 2.94716 2.95342 2.96395 2.96918 Alpha virt. eigenvalues -- 2.97504 2.97849 2.99030 2.99442 2.99925 Alpha virt. eigenvalues -- 3.02939 3.03629 3.04840 3.04895 3.06089 Alpha virt. eigenvalues -- 3.08489 3.08826 3.10130 3.11229 3.12172 Alpha virt. eigenvalues -- 3.12472 3.13906 3.15039 3.15218 3.15895 Alpha virt. eigenvalues -- 3.16200 3.17233 3.18396 3.19471 3.19698 Alpha virt. eigenvalues -- 3.20104 3.21119 3.22784 3.23704 3.24150 Alpha virt. eigenvalues -- 3.25204 3.26976 3.27644 3.28291 3.29059 Alpha virt. eigenvalues -- 3.30414 3.30612 3.31198 3.32165 3.32606 Alpha virt. eigenvalues -- 3.33992 3.34712 3.35104 3.35723 3.36957 Alpha virt. eigenvalues -- 3.37155 3.37716 3.38244 3.39119 3.40521 Alpha virt. eigenvalues -- 3.40798 3.41401 3.41710 3.42116 3.42387 Alpha virt. eigenvalues -- 3.43508 3.44045 3.44708 3.45236 3.45632 Alpha virt. eigenvalues -- 3.46199 3.46814 3.47370 3.47967 3.48790 Alpha virt. eigenvalues -- 3.49200 3.49406 3.50083 3.50282 3.51303 Alpha virt. eigenvalues -- 3.51806 3.53369 3.53626 3.53824 3.55071 Alpha virt. eigenvalues -- 3.55508 3.56541 3.56824 3.57606 3.58546 Alpha virt. eigenvalues -- 3.58916 3.59201 3.59899 3.60509 3.61075 Alpha virt. eigenvalues -- 3.61179 3.61656 3.62295 3.62825 3.63334 Alpha virt. eigenvalues -- 3.64369 3.64400 3.65080 3.65532 3.66512 Alpha virt. eigenvalues -- 3.66551 3.67464 3.67911 3.68889 3.69344 Alpha virt. eigenvalues -- 3.69790 3.70391 3.71018 3.71310 3.72035 Alpha virt. eigenvalues -- 3.73076 3.73253 3.73566 3.74061 3.75244 Alpha virt. eigenvalues -- 3.75461 3.76778 3.77953 3.78803 3.79068 Alpha virt. eigenvalues -- 3.79324 3.79398 3.80222 3.81742 3.82503 Alpha virt. eigenvalues -- 3.83032 3.84088 3.85089 3.86070 3.86543 Alpha virt. eigenvalues -- 3.87284 3.88459 3.89130 3.89327 3.89558 Alpha virt. eigenvalues -- 3.91099 3.91388 3.92611 3.93492 3.93902 Alpha virt. eigenvalues -- 3.94740 3.96491 3.98137 3.99239 3.99801 Alpha virt. eigenvalues -- 4.02050 4.02484 4.03620 4.04126 4.05088 Alpha virt. eigenvalues -- 4.06290 4.07139 4.08164 4.08429 4.08752 Alpha virt. eigenvalues -- 4.09273 4.10010 4.10934 4.12658 4.13692 Alpha virt. eigenvalues -- 4.14358 4.14901 4.17180 4.17940 4.18438 Alpha virt. eigenvalues -- 4.19961 4.21485 4.21861 4.23768 4.25216 Alpha virt. eigenvalues -- 4.27062 4.27171 4.31733 4.33221 4.35259 Alpha virt. eigenvalues -- 4.37726 4.42168 4.43803 4.45394 4.52372 Alpha virt. eigenvalues -- 4.53116 4.53984 4.56071 4.58149 4.60917 Alpha virt. eigenvalues -- 4.66836 4.69554 4.70648 4.77372 4.80716 Alpha virt. eigenvalues -- 4.82269 4.83172 4.83391 4.86306 4.87984 Alpha virt. eigenvalues -- 4.91256 4.97561 5.00578 5.03402 5.04946 Alpha virt. eigenvalues -- 5.07155 5.08945 5.10278 5.11700 5.12499 Alpha virt. eigenvalues -- 5.12604 5.15152 5.16595 5.19529 5.19870 Alpha virt. eigenvalues -- 5.22957 5.24754 5.28395 5.29844 5.30661 Alpha virt. eigenvalues -- 5.34792 5.38140 5.40358 5.42957 5.48643 Alpha virt. eigenvalues -- 5.54748 5.56604 5.62946 5.65485 5.73686 Alpha virt. eigenvalues -- 5.76043 5.81830 5.96723 6.00354 6.39411 Alpha virt. eigenvalues -- 6.47306 6.54118 6.65949 6.80965 6.87830 Alpha virt. eigenvalues -- 7.02096 7.15843 7.19701 7.31497 7.55189 Alpha virt. eigenvalues -- 8.20483 8.27909 8.28843 8.29350 8.31946 Alpha virt. eigenvalues -- 8.32357 8.37324 8.37713 8.39476 8.40013 Alpha virt. eigenvalues -- 8.42759 8.43561 8.44473 8.45406 8.46023 Alpha virt. eigenvalues -- 8.48811 8.51187 8.51371 8.52476 8.53394 Alpha virt. eigenvalues -- 8.54280 8.54899 8.55912 8.57297 8.57727 Alpha virt. eigenvalues -- 8.59177 8.60447 8.61448 8.62431 8.64649 Alpha virt. eigenvalues -- 8.68261 8.69097 8.69560 8.71635 8.72267 Alpha virt. eigenvalues -- 8.73318 8.73443 8.77011 8.78199 8.78827 Alpha virt. eigenvalues -- 8.79275 8.80891 8.82057 8.84186 8.86374 Alpha virt. eigenvalues -- 8.87207 8.89140 8.90390 8.92854 8.93590 Alpha virt. eigenvalues -- 8.97531 9.00497 9.10023 9.17173 9.21439 Alpha virt. eigenvalues -- 9.24018 9.27430 9.30523 9.52868 9.60764 Alpha virt. eigenvalues -- 9.78063 9.82913 17.41112 17.80276 17.91974 Alpha virt. eigenvalues -- 23.78398 23.82129 23.94779 23.99486 24.06446 Alpha virt. eigenvalues -- 24.08277 24.09819 24.10770 24.11556 24.13606 Alpha virt. eigenvalues -- 24.14574 24.15463 24.16371 24.18753 24.21979 Alpha virt. eigenvalues -- 24.23905 24.26037 24.26897 24.27822 24.32248 Alpha virt. eigenvalues -- 24.32969 24.36994 35.69961 35.71477 35.81667 Alpha virt. eigenvalues -- 35.83834 35.95133 50.28298 66.97357 67.01591 Alpha virt. eigenvalues -- 189.55372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.313407 -0.007454 0.000009 0.014560 -0.018083 -0.005454 2 F -0.007454 9.254724 0.000189 -0.003952 -0.001587 -0.002236 3 F 0.000009 0.000189 9.332816 0.002993 0.000854 0.000148 4 O 0.014560 -0.003952 0.002993 8.581762 0.061809 -0.034691 5 N -0.018083 -0.001587 0.000854 0.061809 6.861870 -0.368759 6 N -0.005454 -0.002236 0.000148 -0.034691 -0.368759 7.644988 7 N 0.000152 -0.000263 0.001315 -0.005339 0.061014 -0.018455 8 N -0.233114 0.000206 -0.000030 0.049333 -0.009753 0.001598 9 N 0.000054 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006604 -0.002268 0.001504 0.020196 0.024888 0.251179 11 C -0.010482 -0.010298 -0.016532 -0.029888 0.229593 -0.189352 12 C 0.253732 -0.060881 -0.000373 -0.008210 -0.483281 -0.190211 13 C 0.129883 -0.104797 -0.041612 0.003125 -0.200593 0.044484 14 C 0.264169 -0.030262 0.003583 -0.061055 -0.007326 -0.066955 15 C -0.172618 -0.029021 -0.003335 0.110160 -0.011174 -0.003217 16 C -1.876242 0.028189 0.000150 0.057606 0.001415 -0.008157 17 C -3.646718 -0.002200 -0.000004 -0.065414 -0.000123 0.026030 18 C 3.095883 0.005788 0.000015 -0.033018 0.013922 -0.023712 19 C -0.017540 -0.000000 -0.000000 -0.000455 -0.000260 0.000303 20 C 0.320098 -0.000038 -0.000002 0.005508 0.002584 -0.002645 21 C -0.255693 -0.000024 0.000000 0.000025 -0.000189 0.002007 22 C -0.040107 -0.000002 -0.000000 0.002923 -0.000469 0.000309 23 C -0.042183 -0.000002 0.000000 0.001012 -0.000870 0.000693 24 C -0.066063 -0.000004 0.000002 -0.003488 0.000827 -0.000355 25 C 0.357665 0.000074 -0.000003 0.036059 0.000310 -0.009871 26 C -0.049199 0.045035 -0.066797 -0.101323 0.003405 0.175726 27 C 0.053786 0.017476 -0.024375 -0.035888 0.229771 0.076025 28 C 0.022683 -0.004129 0.287071 0.082039 0.094717 -0.010901 29 C -0.006496 0.082405 -0.181226 0.030590 0.034695 0.016772 30 C -0.024271 -0.008822 0.034043 -0.016665 0.040243 -0.012729 31 C -0.109980 0.147620 0.018535 -0.065393 0.105048 0.007680 32 H 0.000483 -0.000050 -0.000049 0.001256 0.018763 -0.047502 33 H -0.000174 0.003745 -0.002026 -0.001863 -0.072823 0.007329 34 H -0.001479 -0.002107 0.000561 -0.019892 -0.097486 0.139482 35 H -0.164133 0.016488 0.000174 -0.011778 -0.000710 -0.009489 36 H -0.196456 -0.000041 -0.000000 -0.000003 -0.000949 0.000606 37 H 0.013326 0.000003 0.000000 -0.000299 0.000358 -0.000158 38 H 0.000611 -0.000000 0.000000 0.000041 0.000002 0.000006 39 H 0.000068 0.000000 -0.000000 -0.000383 -0.000126 0.000448 40 H 0.003300 0.000056 -0.000012 0.003143 0.004921 -0.009683 41 H -0.000137 -0.001354 -0.024416 -0.004713 0.014052 -0.016526 42 H 0.000033 -0.001489 -0.015514 -0.000544 -0.000049 -0.000165 43 H 0.001033 -0.025818 -0.001589 0.000175 -0.001621 0.000274 44 H -0.004096 0.001303 -0.000096 0.005724 0.023599 -0.019793 45 H -0.104164 -0.002138 0.000037 -0.001274 -0.069127 0.039598 46 H -0.003674 -0.001781 0.000614 -0.013599 -0.003250 0.002361 47 H -0.013082 0.000478 -0.000191 0.000269 -0.000654 0.000505 48 H -0.001687 0.003869 -0.001143 0.005474 0.001986 -0.002123 7 8 9 10 11 12 1 S 0.000152 -0.233114 0.000054 0.006604 -0.010482 0.253732 2 F -0.000263 0.000206 0.000000 -0.002268 -0.010298 -0.060881 3 F 0.001315 -0.000030 0.000000 0.001504 -0.016532 -0.000373 4 O -0.005339 0.049333 0.000000 0.020196 -0.029888 -0.008210 5 N 0.061014 -0.009753 0.000000 0.024888 0.229593 -0.483281 6 N -0.018455 0.001598 -0.000000 0.251179 -0.189352 -0.190211 7 N 7.041862 -0.000568 0.000000 0.277586 0.048853 0.074988 8 N -0.000568 7.151123 0.000034 0.001887 0.006840 0.202519 9 N 0.000000 0.000034 7.048758 0.000000 -0.000000 -0.000002 10 C 0.277586 0.001887 0.000000 5.087206 -0.328086 -0.055737 11 C 0.048853 0.006840 -0.000000 -0.328086 6.621323 -1.353272 12 C 0.074988 0.202519 -0.000002 -0.055737 -1.353272 14.618429 13 C 0.005545 -0.026290 -0.000008 -0.056939 0.419938 -2.910805 14 C 0.008284 -0.295833 0.000027 -0.033707 -0.054270 1.048053 15 C 0.000492 0.151526 -0.000000 0.000866 -0.013996 -0.176194 16 C 0.004107 0.432111 -0.000167 -0.020550 0.024955 0.243673 17 C -0.000436 0.111755 -0.000175 -0.005021 0.004844 -0.113804 18 C 0.000877 -0.313592 -0.004102 0.001564 -0.013053 -0.116830 19 C -0.000003 -0.001526 -0.324699 -0.000223 0.000074 0.001116 20 C 0.000100 -0.230676 0.032046 -0.000850 0.000576 0.002909 21 C -0.000075 -0.104270 0.001733 -0.000700 0.000071 -0.008744 22 C -0.000015 -0.030759 -0.053262 -0.000162 0.000279 0.005012 23 C 0.000005 0.019068 0.665726 -0.000135 -0.000158 0.006780 24 C -0.000006 0.048923 -0.034158 -0.000809 0.001453 -0.004580 25 C -0.000093 0.124713 0.004145 0.003758 -0.000332 0.045781 26 C -0.010440 0.041197 -0.000003 0.032877 0.306650 -2.295819 27 C -0.004216 -0.039688 0.000001 0.054541 -0.037173 -1.605353 28 C 0.020047 -0.004626 0.000000 0.030875 -0.204306 0.291431 29 C -0.011325 0.000835 -0.000000 0.000320 0.077299 -0.301899 30 C 0.005918 -0.009828 0.000000 0.001894 -0.051350 -0.543731 31 C -0.002718 -0.004871 -0.000000 0.002385 -0.022352 -0.872285 32 H -0.023167 0.000196 0.000000 0.412709 -0.035042 0.058480 33 H -0.009136 0.000227 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0.001033 -0.004096 -0.104164 -0.003674 -0.013082 -0.001687 2 F -0.025818 0.001303 -0.002138 -0.001781 0.000478 0.003869 3 F -0.001589 -0.000096 0.000037 0.000614 -0.000191 -0.001143 4 O 0.000175 0.005724 -0.001274 -0.013599 0.000269 0.005474 5 N -0.001621 0.023599 -0.069127 -0.003250 -0.000654 0.001986 6 N 0.000274 -0.019793 0.039598 0.002361 0.000505 -0.002123 7 N 0.000143 -0.008373 0.006547 0.000070 0.000047 0.000155 8 N -0.000187 0.019582 -0.045382 -0.018236 0.012480 0.008379 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000132 0.004314 -0.032806 -0.001583 0.000255 0.001161 11 C 0.000157 0.055940 0.020205 0.005673 -0.001048 -0.010250 12 C 0.003608 0.451754 0.146555 -0.033390 -0.030322 0.025615 13 C 0.004137 -0.188355 -0.035846 -0.016768 -0.020348 0.000798 14 C -0.002767 0.034805 0.075073 0.008331 -0.106272 -0.149842 15 C 0.003626 0.008548 -0.078610 0.315470 0.554377 0.509073 16 C -0.002850 -0.003297 0.226855 0.039850 0.010356 -0.095242 17 C -0.000048 -0.002798 0.068976 -0.007607 0.020453 -0.008075 18 C -0.000510 -0.000163 -0.085802 -0.015906 -0.046569 0.002209 19 C 0.000000 0.000089 0.001656 0.000056 -0.000012 -0.000003 20 C -0.000022 -0.001389 0.005827 -0.002406 -0.004105 0.003133 21 C -0.000014 -0.000468 0.003568 0.002515 -0.002196 0.000165 22 C -0.000001 -0.000044 -0.001162 0.000795 -0.000264 0.000074 23 C 0.000001 0.000019 0.005251 0.001221 -0.000197 -0.000144 24 C 0.000007 0.000616 0.005441 -0.000153 0.002205 -0.001679 25 C 0.000026 0.000315 -0.016857 0.007649 0.001983 -0.002738 26 C -0.006541 -0.014786 -0.069618 0.058250 0.019710 -0.007793 27 C 0.012696 -0.022223 0.021654 0.013850 -0.002886 0.034786 28 C -0.007701 -0.009350 0.004751 -0.010722 -0.008399 -0.006250 29 C -0.100324 0.008868 -0.000684 -0.003766 0.003274 0.013947 30 C 0.403488 0.033977 -0.011526 0.001940 0.004457 0.023037 31 C -0.030002 0.022620 -0.030288 -0.003644 0.017952 0.063135 32 H -0.000052 0.002174 -0.006070 -0.000138 0.000013 0.000038 33 H -0.000579 -0.023697 0.019194 0.000232 -0.000303 -0.000672 34 H 0.000157 -0.010681 0.040811 0.014260 0.000209 -0.005719 35 H -0.005993 -0.029599 0.032193 0.008239 -0.034681 -0.017622 36 H -0.000003 -0.000784 -0.001693 -0.000626 0.001292 -0.000383 37 H 0.000000 0.000230 0.000643 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 0.001084 -0.005869 -0.009295 0.002196 0.001365 41 H 0.001226 0.001053 -0.006601 -0.001603 -0.000136 -0.001169 42 H -0.000412 0.000015 -0.000332 -0.000088 0.000078 -0.000801 43 H 0.685620 -0.002727 0.000645 0.000282 0.000226 -0.001664 44 H -0.002727 0.754339 -0.119599 -0.003715 0.001593 0.003700 45 H 0.000645 -0.119599 0.855542 0.008990 -0.004449 -0.006295 46 H 0.000282 -0.003715 0.008990 0.679970 -0.026508 -0.053242 47 H 0.000226 0.001593 -0.004449 -0.026508 0.618461 -0.007296 48 H -0.001664 0.003700 -0.006295 -0.053242 -0.007296 0.652553 Mulliken charges: 1 1 S -0.780760 2 F -0.304632 3 F -0.305284 4 O -0.556655 5 N 0.518617 6 N -0.385409 7 N -0.465715 8 N -0.022291 9 N -0.326462 10 C 0.360454 11 C 0.207804 12 C -0.505256 13 C -0.044890 14 C -0.093944 15 C -0.433810 16 C 1.207873 17 C 0.690970 18 C -0.326681 19 C -0.838022 20 C 0.794881 21 C -0.195468 22 C -0.351948 23 C 1.227373 24 C -0.511713 25 C 0.022022 26 C 0.520025 27 C -0.319771 28 C -0.080698 29 C 0.171618 30 C -0.334330 31 C 0.218033 32 H -0.009899 33 H 0.018340 34 H 0.577080 35 H 0.086701 36 H 0.015735 37 H 0.014602 38 H 0.052933 39 H 0.066124 40 H -0.037451 41 H 0.011882 42 H 0.072832 43 H 0.074029 44 H 0.029787 45 H 0.146347 46 H 0.060399 47 H 0.037427 48 H 0.027202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.780760 2 F -0.304632 3 F -0.305284 4 O 0.020425 5 N 0.518617 6 N -0.385409 7 N -0.465715 8 N -0.022291 9 N -0.326462 10 C 0.350555 11 C 0.226143 12 C -0.329122 13 C -0.044890 14 C -0.007243 15 C -0.308782 16 C 1.207873 17 C 0.706705 18 C -0.326681 19 C -0.838022 20 C 0.794881 21 C -0.180866 22 C -0.299015 23 C 1.227373 24 C -0.445589 25 C -0.015429 26 C 0.520025 27 C -0.307889 28 C -0.080698 29 C 0.244449 30 C -0.260302 31 C 0.218033 Electronic spatial extent (au): = 99754.5466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4125 Y= 0.9470 Z= -3.0541 Tot= 12.8178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.3711 YY= -193.0541 ZZ= -234.7285 XY= -101.2291 XZ= -92.9262 YZ= -3.2811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3468 YY= 17.6638 ZZ= -24.0106 XY= -101.2291 XZ= -92.9262 YZ= -3.2811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -320.2795 YYY= -5083.5430 ZZZ= -3940.1928 XYY= -1039.1496 XXY= -1700.7277 XXZ= -1232.6684 XZZ= -1028.0075 YZZ= -1542.7361 YYZ= -1167.8859 XYZ= -583.2785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4246.3444 YYYY= -93490.1173 ZZZZ= -59221.9448 XXXY= -2323.6574 XXXZ= -2944.4756 YYYX= -12015.9668 YYYZ= -26904.2539 ZZZX= -12675.4378 ZZZY= -23912.4890 XXYY= -16328.1836 XXZZ= -11102.3499 YYZZ= -21412.1666 XXYZ= -8534.7424 YYXZ= -5126.8060 ZZXY= -5604.2556 N-N= 3.134813219211D+03 E-N=-1.047657856882D+04 KE= 1.788437409050D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\25-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0,-2.9 95452,7.984251,6.706262\F,0,-2.014387,10.796721,2.824217\F,0,2.463631, 9.476465,0.05419\O,0,1.049204,8.3942,4.507266\N,0,1.083068,11.159942,5 .095573\N,0,2.108603,10.875457,5.924754\N,0,2.701066,12.489795,4.45410 1\N,0,-0.529424,7.361503,6.476581\N,0,3.815004,4.264355,11.912642\C,0, 3.051118,11.699777,5.50193\C,0,1.454281,12.11482,4.224515\C,0,-0.14447 9,10.40409,5.144576\C,0,-0.084111,9.167656,4.204791\C,0,-1.38766,8.321 992,4.372564\C,0,-1.376611,7.099728,3.447347\C,0,-1.519676,7.874212,5. 800051\C,0,-2.201419,7.2967,8.061923\C,0,-0.888164,7.03573,7.764611\C, 0,3.016112,4.736564,11.211093\C,0,0.111776,6.450666,8.664174\C,0,-0.08 9856,6.417341,10.052412\C,0,0.857274,5.852911,10.89201\C,0,2.034553,5. 316111,10.349396\C,0,2.251889,5.351135,8.964619\C,0,1.295181,5.914873, 8.134209\C,0,0.0628,9.644541,2.768813\C,0,1.203585,9.323561,2.03332\C, 0,1.35048,9.800568,0.738706\C,0,0.394064,10.599757,0.128397\C,0,-0.749 453,10.926329,0.851611\C,0,-0.894097,10.448236,2.145014\H,0,4.024324,1 1.735882,5.972638\H,0,0.793128,12.501557,3.462186\H,0,0.8501,7.942044, 5.352279\H,0,-2.242518,8.956704,4.125368\H,0,-2.73955,7.104383,8.97959 1\H,0,-0.985692,6.851887,10.484633\H,0,0.697487,5.83247,11.965094\H,0, 3.163875,4.934773,8.549109\H,0,1.454606,5.937136,7.061526\H,0,1.972565 ,8.706199,2.48096\H,0,0.543258,10.95575,-0.885254\H,0,-1.529949,11.547 876,0.425551\H,0,-0.974894,11.057113,4.874057\H,0,-0.276501,10.078922, 6.177712\H,0,-0.498335,6.482904,3.651044\H,0,-2.273696,6.494705,3.6013 49\H,0,-1.346464,7.412724,2.400445\\Version=ES64L-G16RevA.03\HF=-1794. 6610663\RMSD=5.391e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 1 days 8 hours 9 minutes 19.0 seconds. Elapsed time: 0 days 8 hours 3 minutes 2.1 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 25 20:59:14 2024.