Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-54891.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= 54893. 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=water ) ---------------------------------------------------------------------- 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=1,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 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 -2.99528 7.98499 6.707 F -2.01326 10.79696 2.82411 F 2.465 9.47491 0.05534 O 1.04935 8.39419 4.50863 N 1.08263 11.16126 5.09471 N 2.10983 10.87715 5.92198 N 2.6983 12.49322 4.45169 N -0.52951 7.36145 6.47691 N 3.81472 4.26254 11.91197 C 3.05088 11.70272 5.49831 C 1.45141 12.1172 4.22388 C -0.14434 10.40438 5.14499 C -0.08383 9.16776 4.20548 C -1.38756 8.32239 4.37313 C -1.3768 7.10011 3.44792 C -1.51975 7.87461 5.80061 C -2.20135 7.29704 8.06245 C -0.88821 7.03564 7.76494 C 3.01574 4.73496 11.21063 C 0.1116 6.4501 8.66431 C -0.08992 6.41668 10.05258 C 0.85714 5.85188 10.89202 C 2.0342 5.3148 10.34916 C 2.25143 5.34982 8.96434 C 1.29478 5.91394 8.13413 C 0.06357 9.64428 2.76943 C 1.20442 9.32283 2.03423 C 1.35166 9.79948 0.73953 C 0.39558 10.59872 0.12878 C -0.748 10.92573 0.8517 C -0.893 10.44804 2.14521 H 4.02483 11.7394 5.96747 H 0.78854 12.50402 3.46309 H 0.84897 7.94104 5.35292 H -2.24225 8.95727 4.12586 H -2.73949 7.10488 8.98015 H -0.9856 6.85137 10.48497 H 0.69738 5.83139 11.9651 H 3.16318 4.93316 8.54863 H 1.45407 5.93613 7.06143 H 1.9731 8.70523 2.48206 H 0.54497 10.95441 -0.88495 H -1.52824 11.54735 0.42529 H -0.97534 11.05683 4.87495 H -0.27545 10.07937 6.17828 H -0.49878 6.48292 3.65168 H -2.27411 6.49544 3.60193 H -1.34656 7.41306 2.40101 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707000 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094713 6 7 0 2.109828 10.877148 5.921979 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702720 5.498306 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739400 5.967470 33 1 0 0.788539 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414565 3.856538 5.490903 2.828654 0.000000 6 N 5.919712 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265459 5.337837 4.418635 2.190428 8 N 2.553778 5.229448 7.393939 2.726431 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199901 5.798040 5.910354 3.991490 2.080887 11 C 6.558514 3.963121 5.038439 3.755476 1.344684 12 C 4.052313 3.005571 5.794575 2.422960 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831673 15 C 3.744878 3.802752 5.648781 2.947189 5.025299 16 C 1.735204 4.200383 7.172679 2.922230 4.251204 17 C 1.714894 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294816 19 C 8.183996 11.505320 12.133053 7.885010 9.079572 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700391 8.668156 10.762216 5.995317 6.961777 22 C 6.075005 9.888586 11.538856 6.873708 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957471 27 C 6.423562 3.626350 2.351210 2.647475 3.572288 28 C 7.602562 4.082039 1.346481 4.033904 4.571040 29 C 7.848730 3.620304 2.356025 4.946770 5.044701 30 C 6.926965 2.346885 3.614201 4.797123 4.627080 31 C 5.594288 1.355584 4.073176 3.684670 3.620962 32 H 7.995277 6.872220 6.520296 4.708730 3.122897 33 H 6.727697 3.342518 4.857860 4.248757 2.133472 34 H 4.076000 4.769019 5.747058 0.978934 3.238996 35 H 2.859138 2.265272 6.244623 3.361280 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426846 8.678278 11.294544 6.499063 7.204688 38 H 6.776531 10.749985 12.579436 7.892448 8.703916 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911229 7.321533 7.913925 3.566872 5.595344 41 H 6.561538 4.514795 2.592937 2.248798 3.694723 42 H 8.887552 4.508484 2.599921 5.991653 6.007347 43 H 7.369021 2.559813 4.514187 5.767158 5.363696 44 H 4.107648 2.313175 6.129207 3.365008 2.072307 45 H 3.473248 3.845174 6.735418 2.717106 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144907 47 H 3.518572 4.379055 6.626818 3.933537 5.938516 48 H 4.646175 3.474805 4.927621 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262682 0.000000 8 N 4.431044 6.391810 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358165 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086689 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342752 2.936113 9.932266 4.233655 14 C 4.599726 5.839198 2.466886 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304334 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322968 1.376177 6.856057 6.514274 19 C 8.155793 10.294397 6.471121 1.163371 9.010080 20 C 5.577820 7.807463 2.454857 5.389419 6.800957 21 C 6.465024 8.721723 3.724421 4.831549 7.651685 22 C 7.178010 9.432659 4.867733 3.509079 8.254511 23 C 7.109526 9.314015 5.075017 2.592270 8.085168 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494671 7.669238 2.858274 4.832110 6.598600 26 C 3.955462 4.229446 4.394130 11.252563 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347330 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694751 6.051958 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554301 1.081679 33 H 3.230892 2.150492 6.104617 12.184556 3.146807 34 H 3.245665 4.995456 1.870689 8.083820 4.361172 35 H 5.084543 6.084251 3.317758 10.924784 6.118692 36 H 6.862822 8.894419 3.349041 7.722187 8.172626 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490269 9.046047 39 H 6.583304 8.611364 4.881048 3.490887 7.425907 40 H 5.112926 7.166186 2.511531 5.648129 6.184393 41 H 4.070501 4.330610 4.901800 10.585478 4.386833 42 H 6.984913 5.956880 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425714 14.613676 6.835790 44 H 3.262949 3.967111 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854562 2.958829 9.579600 6.576966 47 H 6.618226 7.837108 3.472622 10.541179 7.685543 48 H 6.028581 6.809860 4.157303 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562844 0.000000 15 C 5.811377 3.913723 2.553595 1.532997 0.000000 16 C 5.414190 2.953197 2.505703 1.501891 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283932 8.883721 8.850379 8.888764 9.227563 20 C 7.323153 5.299767 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871664 23 C 9.172315 7.598247 7.554881 7.514456 7.902491 24 C 8.301173 6.773167 6.532754 6.569447 6.830694 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502847 1.520204 2.534761 3.001300 27 C 3.558673 3.558897 2.529422 3.631763 3.688048 28 C 4.185987 4.691687 3.804271 4.784155 4.697496 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157422 6.596353 7.553058 33 H 1.080663 2.847369 3.527435 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839992 4.953252 5.697586 37 H 8.536343 6.468927 6.753578 6.299210 7.052295 38 H 10.000324 8.254378 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880256 7.044923 7.164095 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866223 3.802877 2.723067 3.875149 3.838118 42 H 5.317318 6.094079 5.431388 6.189476 6.109227 43 H 4.861313 5.049464 4.694528 5.099567 5.379331 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989645 4.211117 2.772593 2.166578 1.092408 47 H 6.772780 4.711350 3.507551 2.172200 1.092937 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227405 1.371553 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403223 22 C 5.971893 4.410131 3.771754 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532229 4.942898 3.760036 2.451131 2.424765 25 C 4.148632 3.760450 2.481928 3.717061 1.403020 26 C 3.850539 6.217348 5.715418 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641160 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760682 7.930246 7.035214 8.807448 7.110769 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130465 3.107317 7.020440 3.705660 35 H 2.121069 4.272562 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942313 37 H 4.824475 2.746862 2.727995 4.584370 2.163250 38 H 6.862318 5.077540 4.648187 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767089 4.026929 2.681442 4.593205 2.153046 41 H 4.889044 7.109842 6.235670 9.645630 6.838939 42 H 7.644929 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079302 4.952741 9.799777 6.063225 45 H 2.559667 3.873056 3.486729 8.044826 4.416083 46 H 2.756278 4.797541 4.168464 8.517331 5.049759 47 H 2.702841 4.532560 4.420772 9.432609 5.596547 48 H 3.435153 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519905 9.267741 8.056522 6.988389 28 C 10.012713 10.904179 10.626536 9.394499 8.353492 29 C 10.779940 11.772548 11.621583 10.443291 9.318877 30 C 10.267471 11.363473 11.376515 10.290888 9.073308 31 C 8.911973 10.034651 10.110561 9.076330 7.823784 32 H 7.870871 8.303512 8.027283 7.276877 6.788494 33 H 9.013814 9.972194 10.032676 9.142562 8.093464 34 H 5.029117 5.919988 5.767524 4.660864 3.470306 35 H 6.798028 8.064151 8.383623 7.524475 6.151316 36 H 2.940062 4.261569 5.278895 5.290531 4.290618 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149448 1.085104 2.159914 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085230 2.150504 40 H 3.400270 3.877740 3.395854 2.144908 1.084694 41 H 8.173519 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003513 12.152398 12.248221 11.207617 9.956457 44 H 7.008770 8.164226 8.485004 7.726911 6.498085 45 H 5.334788 6.432244 6.740320 6.042841 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810862 7.960168 8.092011 7.109737 5.797926 48 H 7.817832 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827412 2.431636 1.387761 0.000000 30 C 2.445096 2.789196 2.385280 1.391877 0.000000 31 C 1.396681 2.382771 2.726731 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043654 33 H 3.030656 3.512065 3.879353 3.860339 3.416330 34 H 3.192536 3.612398 4.998986 5.878819 5.632029 35 H 2.762009 4.048222 5.009262 5.062528 4.102169 36 H 7.271775 8.289728 9.586770 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099592 10.462160 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519132 10.509571 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407608 3.872090 42 H 3.911869 3.408595 2.150242 1.084655 2.165301 43 H 3.413293 3.873579 3.383430 2.165391 1.084902 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453183 4.464925 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665063 3.207689 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989119 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487386 5.170400 5.219457 37 H 9.082734 8.330965 9.187317 5.557960 6.815587 38 H 10.966902 9.052520 10.808171 6.942230 8.936792 39 H 9.373914 7.330061 9.424418 4.961397 8.060586 40 H 7.073555 6.440767 7.518520 2.702735 5.604247 41 H 3.371260 5.056071 4.098342 3.176401 4.531536 42 H 3.392062 7.725363 4.622340 6.934253 6.071689 43 H 2.137792 7.847881 3.938390 6.552723 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096693 4.614385 3.792527 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063812 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834465 11.493605 9.442166 43 H 9.715363 11.115024 13.068773 11.478050 9.187940 44 H 5.965133 7.011297 8.965125 8.253649 6.074892 45 H 4.771748 5.428799 7.244244 6.627692 4.575765 46 H 5.813794 6.860504 8.424266 6.308074 3.967234 47 H 5.432611 7.011643 8.900188 7.514962 5.116662 48 H 6.732035 8.111481 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758597 4.400915 47 H 4.916921 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585722 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 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): 0.2326839 0.0737405 0.0661749 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 3134.8433061385 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 = 3134.7888975069 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2661 48. Error on total polarization charges = 0.02090 SCF Done: E(RAPFD) = -1794.66151799 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 0.13115343D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2661 48. 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 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 130 NMult 120 NNew 10 Iteration 7 Dimension 134 NMult 130 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7863 1.0912 -1.5476 6.7765 0.6877 2 -0.2640 -0.0993 0.4946 0.3242 0.0366 3 -0.3049 0.3149 -0.5945 0.5455 0.0618 4 -0.0836 -0.4025 0.6611 0.6061 0.0725 5 0.2036 -0.1870 0.3165 0.1766 0.0214 6 0.1384 -0.2986 0.6709 0.5584 0.0698 7 0.2410 -0.2301 0.3700 0.2480 0.0314 8 -0.4362 0.2888 -0.1161 0.2871 0.0371 9 0.1531 -0.1174 -0.1474 0.0589 0.0076 10 0.0327 0.1053 -0.0576 0.0155 0.0020 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2721 -0.1659 0.2352 0.1568 0.6869 2 0.0455 0.0170 -0.0840 0.0094 0.0370 3 0.0517 -0.0535 0.1012 0.0158 0.0619 4 0.0161 0.0729 -0.1199 0.0200 0.0741 5 -0.0370 0.0341 -0.0578 0.0059 0.0215 6 -0.0265 0.0565 -0.1269 0.0200 0.0711 7 -0.0457 0.0435 -0.0704 0.0089 0.0313 8 0.0844 -0.0566 0.0224 0.0108 0.0373 9 -0.0297 0.0231 0.0286 0.0022 0.0076 10 -0.0061 -0.0201 0.0109 0.0006 0.0019 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5590 4.4609 -3.2090 2 -1.5089 0.0637 -0.7527 3 2.1241 1.0526 -0.5683 4 -2.8880 -0.7009 -0.5007 5 -1.2520 -0.6940 0.4321 6 -2.3218 0.0438 0.6153 7 -1.5730 -1.0659 0.4892 8 1.4425 1.7001 -0.7762 9 0.1235 -0.5486 0.4688 10 0.3795 0.3006 0.1951 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0858 -4.1111 7.6413 3.0423 4.9170 0.1477 2 -0.2070 0.6216 -1.9189 0.6783 0.6811 -1.0902 3 0.1561 -1.4209 2.8433 0.4867 1.0159 0.5470 4 -0.7359 2.2002 -1.5960 0.5897 0.1710 -1.1876 5 -0.1248 0.8779 -1.6619 -0.3537 -0.7231 -0.2244 6 0.0020 2.0229 -1.5266 -0.6334 -0.0874 -2.1228 7 -0.2202 1.0175 -2.4187 -0.2626 -1.0641 0.0110 8 0.3489 -1.3966 0.4882 0.9004 1.4923 -0.6277 9 -0.0808 0.7581 0.8056 -0.3087 -0.2860 0.6713 10 -0.1166 -0.5484 0.5201 -0.2165 0.1291 -0.2391 <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 84.6268 191.0116 -193.6188 27.3399 89.67 2 -8.8676 4.2730 -13.2754 -5.9567 91.50 3 -21.2646 65.2743 -60.3748 -5.4550 90.74 4 -146.2403 128.0317 -130.1486 -49.4524 95.07 5 -6.8786 17.9789 -19.9388 -2.9462 91.14 6 18.3032 -76.5670 5.2917 -17.6574 92.37 7 -29.8251 34.3240 -37.5040 -11.0017 92.74 8 -16.3780 56.7675 -11.1512 9.7461 88.13 9 -2.6869 -2.4533 -5.4336 -3.5246 94.83 10 -6.6173 6.4866 -22.3554 -7.4954 120.42 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 7022.1673 -3442.1756 -3511.9270 22.6883 2 -281.7203 4.4716 263.2515 -4.6657 3 458.0071 -234.3692 -238.9320 -5.0981 4 -170.6860 -199.5292 234.0865 -45.3763 5 180.2539 -91.7795 -96.7072 -2.7443 6 227.2277 9.2462 -291.9180 -18.4814 7 268.0414 -173.4573 -128.0200 -11.1453 8 444.9473 -347.1668 -63.7098 11.3569 9 -13.3690 -45.5407 48.8695 -3.3467 10 -8.7873 -22.3722 7.9495 -7.7366 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4860 -0.1810 -0.3640 1.0309 0.6873 2 -0.0120 -0.0017 -0.0415 0.0552 0.0368 3 -0.0158 -0.0168 -0.0602 0.0928 0.0619 4 -0.0013 -0.0294 -0.0793 0.1100 0.0733 5 -0.0075 -0.0064 -0.0183 0.0322 0.0215 6 -0.0037 -0.0169 -0.0851 0.1057 0.0704 7 -0.0110 -0.0100 -0.0261 0.0471 0.0314 8 -0.0368 -0.0164 -0.0026 0.0558 0.0372 9 -0.0045 -0.0027 -0.0042 0.0115 0.0076 10 -0.0002 -0.0021 -0.0006 0.0029 0.0020 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1420 eV 299.33 nm f=0.6877 =0.000 113 -> 114 0.69881 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50930195 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 268.78 nm f=0.0366 =0.000 109 -> 114 0.38454 112 -> 114 0.17045 113 -> 115 0.48777 113 -> 116 0.17045 113 -> 117 -0.19015 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6261 eV 268.01 nm f=0.0618 =0.000 112 -> 114 0.67635 113 -> 115 -0.13753 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8854 eV 253.78 nm f=0.0725 =0.000 109 -> 114 -0.36459 113 -> 115 0.45611 113 -> 116 -0.12529 113 -> 117 0.31632 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9503 eV 250.46 nm f=0.0214 =0.000 111 -> 114 0.69487 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1048 eV 242.88 nm f=0.0698 =0.000 110 -> 114 0.10158 110 -> 118 0.23485 112 -> 115 -0.36637 112 -> 116 0.44097 113 -> 116 -0.23225 113 -> 117 -0.11918 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1716 eV 239.74 nm f=0.0314 =0.000 106 -> 114 0.13652 107 -> 114 0.16377 110 -> 114 0.63729 112 -> 116 -0.10806 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2741 eV 235.08 nm f=0.0371 =0.000 103 -> 114 -0.11521 106 -> 114 0.24400 107 -> 114 0.49320 107 -> 115 0.11418 108 -> 114 -0.15443 109 -> 114 0.18821 110 -> 114 -0.19356 113 -> 116 -0.11918 113 -> 117 0.16677 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2926 eV 234.26 nm f=0.0076 =0.000 112 -> 115 -0.35265 113 -> 116 0.56781 113 -> 117 0.10866 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3593 eV 231.34 nm f=0.0020 =0.000 108 -> 114 -0.12625 110 -> 114 0.10351 110 -> 115 -0.11302 110 -> 118 0.12155 111 -> 115 -0.14773 112 -> 115 0.38679 112 -> 116 0.35732 112 -> 117 0.17907 113 -> 116 0.20319 113 -> 117 0.17910 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99832 -24.75915 -24.75279 -19.17536 -14.44984 Alpha occ. eigenvalues -- -14.38481 -14.37662 -14.36513 -14.35462 -10.30136 Alpha occ. eigenvalues -- -10.29820 -10.29337 -10.28815 -10.26997 -10.26005 Alpha occ. eigenvalues -- -10.25674 -10.25629 -10.25347 -10.25014 -10.24757 Alpha occ. eigenvalues -- -10.24363 -10.23857 -10.23665 -10.23341 -10.23306 Alpha occ. eigenvalues -- -10.22681 -10.22588 -10.22510 -10.22348 -10.22225 Alpha occ. eigenvalues -- -10.19563 -8.03143 -5.97720 -5.97355 -5.97116 Alpha occ. eigenvalues -- -1.26842 -1.26355 -1.11650 -1.06881 -1.01267 Alpha occ. eigenvalues -- -0.94400 -0.93764 -0.90838 -0.90736 -0.87484 Alpha occ. eigenvalues -- -0.85307 -0.83799 -0.82741 -0.80359 -0.79208 Alpha occ. eigenvalues -- -0.78420 -0.76646 -0.75597 -0.69902 -0.68519 Alpha occ. eigenvalues -- -0.66867 -0.65960 -0.65199 -0.65142 -0.63085 Alpha occ. eigenvalues -- -0.61900 -0.61395 -0.58591 -0.58284 -0.56996 Alpha occ. eigenvalues -- -0.56328 -0.55927 -0.54512 -0.53934 -0.52300 Alpha occ. eigenvalues -- -0.51186 -0.50556 -0.50075 -0.49430 -0.49208 Alpha occ. eigenvalues -- -0.48275 -0.47890 -0.46848 -0.46525 -0.46308 Alpha occ. eigenvalues -- -0.45476 -0.45336 -0.45196 -0.44657 -0.44291 Alpha occ. eigenvalues -- -0.43639 -0.42677 -0.42399 -0.41944 -0.40953 Alpha occ. eigenvalues -- -0.40270 -0.39890 -0.39635 -0.38932 -0.38536 Alpha occ. eigenvalues -- -0.38091 -0.37962 -0.37403 -0.36731 -0.36090 Alpha occ. eigenvalues -- -0.35727 -0.35548 -0.32136 -0.31847 -0.31088 Alpha occ. eigenvalues -- -0.30635 -0.30525 -0.30377 -0.29067 -0.28508 Alpha occ. eigenvalues -- -0.27850 -0.26378 -0.24956 Alpha virt. eigenvalues -- -0.07882 -0.04765 -0.03756 -0.03066 -0.01932 Alpha virt. eigenvalues -- -0.00905 -0.00560 -0.00050 0.00798 0.01156 Alpha virt. eigenvalues -- 0.01284 0.01456 0.01628 0.01738 0.02215 Alpha virt. eigenvalues -- 0.02943 0.03060 0.03228 0.03429 0.03498 Alpha virt. eigenvalues -- 0.03718 0.04241 0.04803 0.05032 0.05278 Alpha virt. eigenvalues -- 0.05815 0.05879 0.06232 0.06336 0.06894 Alpha virt. eigenvalues -- 0.07026 0.07223 0.07666 0.07973 0.08273 Alpha virt. eigenvalues -- 0.08466 0.08773 0.08934 0.09066 0.09555 Alpha virt. eigenvalues -- 0.09780 0.10002 0.10561 0.10667 0.10730 Alpha virt. eigenvalues -- 0.10983 0.11215 0.11445 0.11571 0.11852 Alpha virt. eigenvalues -- 0.12013 0.12409 0.12436 0.12742 0.12905 Alpha virt. eigenvalues -- 0.13043 0.13188 0.13274 0.13388 0.13552 Alpha virt. eigenvalues -- 0.13743 0.13961 0.14129 0.14217 0.14339 Alpha virt. eigenvalues -- 0.14648 0.14917 0.15028 0.15282 0.15591 Alpha virt. eigenvalues -- 0.15765 0.15831 0.16147 0.16216 0.16487 Alpha virt. eigenvalues -- 0.16680 0.16900 0.17118 0.17252 0.17638 Alpha virt. eigenvalues -- 0.17904 0.18047 0.18132 0.18360 0.18623 Alpha virt. eigenvalues -- 0.18932 0.19232 0.19339 0.19476 0.19684 Alpha virt. eigenvalues -- 0.19833 0.20255 0.20378 0.20916 0.21036 Alpha virt. eigenvalues -- 0.21204 0.21347 0.21645 0.21693 0.21894 Alpha virt. eigenvalues -- 0.22383 0.22414 0.22807 0.23016 0.23236 Alpha virt. eigenvalues -- 0.23521 0.23665 0.23907 0.24233 0.24440 Alpha virt. eigenvalues -- 0.24940 0.24990 0.25165 0.25232 0.25533 Alpha virt. eigenvalues -- 0.25648 0.25774 0.25960 0.26007 0.26721 Alpha virt. eigenvalues -- 0.26797 0.26940 0.27092 0.27194 0.27281 Alpha virt. eigenvalues -- 0.27623 0.27745 0.27968 0.28075 0.28439 Alpha virt. eigenvalues -- 0.28522 0.28603 0.28756 0.29087 0.29450 Alpha virt. eigenvalues -- 0.29631 0.29821 0.29919 0.30199 0.30343 Alpha virt. eigenvalues -- 0.30752 0.30981 0.31055 0.31534 0.31759 Alpha virt. eigenvalues -- 0.31944 0.32217 0.32443 0.32829 0.33045 Alpha virt. eigenvalues -- 0.33475 0.33971 0.34102 0.34210 0.34291 Alpha virt. eigenvalues -- 0.34661 0.35005 0.35193 0.35556 0.35769 Alpha virt. eigenvalues -- 0.36182 0.36255 0.36672 0.36935 0.37528 Alpha virt. eigenvalues -- 0.37694 0.38238 0.38527 0.38693 0.38979 Alpha virt. eigenvalues -- 0.39205 0.39343 0.39949 0.40365 0.40706 Alpha virt. eigenvalues -- 0.40931 0.41206 0.41661 0.41872 0.42090 Alpha virt. eigenvalues -- 0.42271 0.42317 0.42636 0.42914 0.43393 Alpha virt. eigenvalues -- 0.44027 0.44213 0.44576 0.44917 0.45193 Alpha virt. eigenvalues -- 0.45539 0.45707 0.45936 0.46420 0.46731 Alpha virt. eigenvalues -- 0.47000 0.47485 0.47668 0.47771 0.48218 Alpha virt. eigenvalues -- 0.48567 0.48701 0.49182 0.49607 0.50037 Alpha virt. eigenvalues -- 0.50175 0.50336 0.50558 0.51292 0.51585 Alpha virt. eigenvalues -- 0.51918 0.52160 0.52319 0.52799 0.53025 Alpha virt. eigenvalues -- 0.53642 0.53937 0.54090 0.54830 0.55168 Alpha virt. eigenvalues -- 0.55565 0.55659 0.56185 0.56428 0.56705 Alpha virt. eigenvalues -- 0.57022 0.57147 0.58024 0.58503 0.58604 Alpha virt. eigenvalues -- 0.59026 0.59599 0.59785 0.60035 0.60224 Alpha virt. eigenvalues -- 0.60653 0.60810 0.61106 0.61832 0.62058 Alpha virt. eigenvalues -- 0.62293 0.62679 0.62739 0.63492 0.63812 Alpha virt. eigenvalues -- 0.64070 0.64394 0.64805 0.65269 0.65357 Alpha virt. eigenvalues -- 0.65794 0.66111 0.66274 0.66767 0.66827 Alpha virt. eigenvalues -- 0.67518 0.67720 0.67747 0.68172 0.68436 Alpha virt. eigenvalues -- 0.68750 0.69132 0.69375 0.69752 0.69983 Alpha virt. eigenvalues -- 0.70371 0.70984 0.71273 0.71480 0.72029 Alpha virt. eigenvalues -- 0.72481 0.72736 0.73019 0.73477 0.73875 Alpha virt. eigenvalues -- 0.74035 0.74395 0.74626 0.74751 0.74968 Alpha virt. eigenvalues -- 0.75374 0.75758 0.75998 0.76634 0.76835 Alpha virt. eigenvalues -- 0.77139 0.77292 0.77543 0.78121 0.78376 Alpha virt. eigenvalues -- 0.78533 0.78890 0.79146 0.79702 0.79954 Alpha virt. eigenvalues -- 0.80201 0.80648 0.81175 0.81612 0.81922 Alpha virt. eigenvalues -- 0.82073 0.82386 0.82690 0.83016 0.83114 Alpha virt. eigenvalues -- 0.83326 0.83782 0.84006 0.84588 0.84799 Alpha virt. eigenvalues -- 0.85445 0.85570 0.86382 0.86459 0.86955 Alpha virt. eigenvalues -- 0.87437 0.87700 0.88022 0.88564 0.88737 Alpha virt. eigenvalues -- 0.89002 0.89247 0.89539 0.89660 0.90087 Alpha virt. eigenvalues -- 0.90287 0.90392 0.90759 0.91042 0.91408 Alpha virt. eigenvalues -- 0.91545 0.92079 0.92472 0.92929 0.93495 Alpha virt. eigenvalues -- 0.93594 0.93847 0.94183 0.95005 0.95093 Alpha virt. eigenvalues -- 0.95501 0.95798 0.96059 0.96274 0.96654 Alpha virt. eigenvalues -- 0.97010 0.97668 0.98021 0.98123 0.98331 Alpha virt. eigenvalues -- 0.98907 0.99419 0.99761 1.00171 1.00528 Alpha virt. eigenvalues -- 1.00556 1.01009 1.01478 1.02165 1.02681 Alpha virt. eigenvalues -- 1.02987 1.03509 1.03794 1.04218 1.04399 Alpha virt. eigenvalues -- 1.05298 1.05653 1.05869 1.06091 1.06236 Alpha virt. eigenvalues -- 1.06850 1.07733 1.08015 1.08247 1.08747 Alpha virt. eigenvalues -- 1.09201 1.10397 1.10483 1.10689 1.11103 Alpha virt. eigenvalues -- 1.11503 1.11821 1.12227 1.12865 1.12925 Alpha virt. eigenvalues -- 1.13929 1.14678 1.15557 1.15908 1.16244 Alpha virt. eigenvalues -- 1.17092 1.17442 1.17846 1.18297 1.18777 Alpha virt. eigenvalues -- 1.19055 1.19439 1.20261 1.20732 1.21109 Alpha virt. eigenvalues -- 1.21437 1.21636 1.22613 1.23039 1.23275 Alpha virt. eigenvalues -- 1.23916 1.24690 1.25080 1.25631 1.25701 Alpha virt. eigenvalues -- 1.26648 1.27408 1.27913 1.28158 1.28778 Alpha virt. eigenvalues -- 1.30015 1.30133 1.30875 1.31216 1.31358 Alpha virt. eigenvalues -- 1.32698 1.32947 1.34110 1.34292 1.34944 Alpha virt. eigenvalues -- 1.35584 1.35717 1.36015 1.36566 1.36996 Alpha virt. eigenvalues -- 1.37535 1.39374 1.39629 1.39834 1.40229 Alpha virt. eigenvalues -- 1.40833 1.41699 1.42220 1.42554 1.42798 Alpha virt. eigenvalues -- 1.43458 1.43804 1.44156 1.44613 1.44835 Alpha virt. eigenvalues -- 1.45798 1.46062 1.46992 1.47139 1.47642 Alpha virt. eigenvalues -- 1.48165 1.48769 1.49601 1.49829 1.50445 Alpha virt. eigenvalues -- 1.51196 1.51983 1.52519 1.52734 1.52920 Alpha virt. eigenvalues -- 1.53704 1.53924 1.54980 1.56292 1.56989 Alpha virt. eigenvalues -- 1.57737 1.58218 1.58429 1.58734 1.60361 Alpha virt. eigenvalues -- 1.60766 1.61170 1.62335 1.63116 1.64385 Alpha virt. eigenvalues -- 1.65174 1.65818 1.67071 1.67598 1.68127 Alpha virt. eigenvalues -- 1.68764 1.69217 1.69893 1.71298 1.71992 Alpha virt. eigenvalues -- 1.72300 1.73216 1.73580 1.74064 1.74605 Alpha virt. eigenvalues -- 1.76130 1.77367 1.77646 1.78295 1.79428 Alpha virt. eigenvalues -- 1.79935 1.80317 1.81259 1.81844 1.82346 Alpha virt. eigenvalues -- 1.83780 1.84872 1.85175 1.86879 1.87285 Alpha virt. eigenvalues -- 1.88076 1.88395 1.89336 1.89428 1.90517 Alpha virt. eigenvalues -- 1.90803 1.91659 1.93244 1.94471 1.96028 Alpha virt. eigenvalues -- 1.96779 1.97213 1.98785 2.00042 2.00263 Alpha virt. eigenvalues -- 2.00754 2.01778 2.02299 2.02740 2.04119 Alpha virt. eigenvalues -- 2.04726 2.04962 2.06339 2.06819 2.07746 Alpha virt. eigenvalues -- 2.08976 2.09571 2.10435 2.10605 2.11072 Alpha virt. eigenvalues -- 2.11829 2.13220 2.14794 2.16049 2.17307 Alpha virt. eigenvalues -- 2.17630 2.18077 2.19406 2.19699 2.20327 Alpha virt. eigenvalues -- 2.22747 2.23690 2.25759 2.26345 2.27406 Alpha virt. eigenvalues -- 2.28021 2.29631 2.30754 2.31208 2.32104 Alpha virt. eigenvalues -- 2.33196 2.35002 2.36528 2.37327 2.37759 Alpha virt. eigenvalues -- 2.38850 2.39557 2.40528 2.42186 2.42418 Alpha virt. eigenvalues -- 2.43421 2.45795 2.46091 2.46763 2.48413 Alpha virt. eigenvalues -- 2.48965 2.49970 2.50862 2.52149 2.53486 Alpha virt. eigenvalues -- 2.54230 2.54508 2.55173 2.56222 2.56769 Alpha virt. eigenvalues -- 2.58025 2.59572 2.61351 2.61910 2.62793 Alpha virt. eigenvalues -- 2.65372 2.65653 2.67343 2.68255 2.68717 Alpha virt. eigenvalues -- 2.69678 2.70804 2.71951 2.74969 2.76322 Alpha virt. eigenvalues -- 2.77812 2.79602 2.80291 2.83971 2.84228 Alpha virt. eigenvalues -- 2.84399 2.86160 2.89407 2.89674 2.89997 Alpha virt. eigenvalues -- 2.90397 2.90618 2.92053 2.92261 2.92962 Alpha virt. eigenvalues -- 2.94098 2.94729 2.95339 2.96403 2.96927 Alpha virt. eigenvalues -- 2.97523 2.97861 2.99038 2.99461 2.99927 Alpha virt. eigenvalues -- 3.02949 3.03608 3.04844 3.04904 3.06110 Alpha virt. eigenvalues -- 3.08518 3.08841 3.10157 3.11243 3.12191 Alpha virt. eigenvalues -- 3.12493 3.13897 3.15060 3.15243 3.15904 Alpha virt. eigenvalues -- 3.16214 3.17257 3.18411 3.19483 3.19715 Alpha virt. eigenvalues -- 3.20118 3.21132 3.22801 3.23715 3.24158 Alpha virt. eigenvalues -- 3.25211 3.26992 3.27656 3.28315 3.29064 Alpha virt. eigenvalues -- 3.30430 3.30628 3.31212 3.32176 3.32616 Alpha virt. eigenvalues -- 3.33981 3.34718 3.35109 3.35736 3.36970 Alpha virt. eigenvalues -- 3.37162 3.37727 3.38263 3.39116 3.40518 Alpha virt. eigenvalues -- 3.40811 3.41399 3.41713 3.42131 3.42397 Alpha virt. eigenvalues -- 3.43521 3.44069 3.44702 3.45250 3.45638 Alpha virt. eigenvalues -- 3.46199 3.46825 3.47375 3.47979 3.48809 Alpha virt. eigenvalues -- 3.49198 3.49422 3.50092 3.50276 3.51329 Alpha virt. eigenvalues -- 3.51821 3.53385 3.53621 3.53841 3.55080 Alpha virt. eigenvalues -- 3.55514 3.56562 3.56844 3.57626 3.58562 Alpha virt. eigenvalues -- 3.58908 3.59212 3.59915 3.60523 3.61086 Alpha virt. eigenvalues -- 3.61188 3.61677 3.62310 3.62839 3.63349 Alpha virt. eigenvalues -- 3.64381 3.64408 3.65093 3.65549 3.66521 Alpha virt. eigenvalues -- 3.66560 3.67482 3.67931 3.68897 3.69361 Alpha virt. eigenvalues -- 3.69799 3.70403 3.71033 3.71324 3.72050 Alpha virt. eigenvalues -- 3.73096 3.73263 3.73582 3.74077 3.75269 Alpha virt. eigenvalues -- 3.75483 3.76795 3.77963 3.78816 3.79070 Alpha virt. eigenvalues -- 3.79339 3.79405 3.80233 3.81765 3.82516 Alpha virt. eigenvalues -- 3.83052 3.84100 3.85096 3.86079 3.86555 Alpha virt. eigenvalues -- 3.87297 3.88466 3.89147 3.89332 3.89570 Alpha virt. eigenvalues -- 3.91108 3.91403 3.92619 3.93506 3.93906 Alpha virt. eigenvalues -- 3.94749 3.96499 3.98152 3.99222 3.99797 Alpha virt. eigenvalues -- 4.02042 4.02492 4.03628 4.04126 4.05097 Alpha virt. eigenvalues -- 4.06307 4.07142 4.08174 4.08428 4.08742 Alpha virt. eigenvalues -- 4.09284 4.10025 4.10941 4.12672 4.13708 Alpha virt. eigenvalues -- 4.14374 4.14909 4.17194 4.17960 4.18438 Alpha virt. eigenvalues -- 4.19977 4.21508 4.21873 4.23787 4.25230 Alpha virt. eigenvalues -- 4.27074 4.27185 4.31721 4.33212 4.35272 Alpha virt. eigenvalues -- 4.37738 4.42194 4.43806 4.45404 4.52383 Alpha virt. eigenvalues -- 4.53135 4.53995 4.56087 4.58153 4.60933 Alpha virt. eigenvalues -- 4.66807 4.69565 4.70656 4.77342 4.80689 Alpha virt. eigenvalues -- 4.82243 4.83184 4.83400 4.86327 4.87974 Alpha virt. eigenvalues -- 4.91266 4.97530 5.00562 5.03367 5.04964 Alpha virt. eigenvalues -- 5.07128 5.08929 5.10296 5.11682 5.12469 Alpha virt. eigenvalues -- 5.12573 5.15140 5.16574 5.19501 5.19889 Alpha virt. eigenvalues -- 5.22943 5.24782 5.28377 5.29850 5.30667 Alpha virt. eigenvalues -- 5.34785 5.38139 5.40395 5.42928 5.48608 Alpha virt. eigenvalues -- 5.54764 5.56575 5.62914 5.65498 5.73713 Alpha virt. eigenvalues -- 5.76013 5.81813 5.96709 6.00365 6.39404 Alpha virt. eigenvalues -- 6.47351 6.54113 6.65972 6.80943 6.87867 Alpha virt. eigenvalues -- 7.02089 7.15839 7.19707 7.31521 7.55212 Alpha virt. eigenvalues -- 8.20524 8.27931 8.28868 8.29365 8.31924 Alpha virt. eigenvalues -- 8.32399 8.37338 8.37730 8.39489 8.40011 Alpha virt. eigenvalues -- 8.42794 8.43576 8.44498 8.45423 8.46036 Alpha virt. eigenvalues -- 8.48837 8.51187 8.51381 8.52495 8.53413 Alpha virt. eigenvalues -- 8.54310 8.54921 8.55940 8.57318 8.57732 Alpha virt. eigenvalues -- 8.59203 8.60474 8.61466 8.62438 8.64670 Alpha virt. eigenvalues -- 8.68279 8.69119 8.69584 8.71665 8.72284 Alpha virt. eigenvalues -- 8.73334 8.73459 8.77036 8.78231 8.78860 Alpha virt. eigenvalues -- 8.79270 8.80906 8.82076 8.84198 8.86398 Alpha virt. eigenvalues -- 8.87236 8.89149 8.90409 8.92858 8.93607 Alpha virt. eigenvalues -- 8.97533 9.00511 9.10016 9.17178 9.21459 Alpha virt. eigenvalues -- 9.24035 9.27434 9.30535 9.52870 9.60775 Alpha virt. eigenvalues -- 9.78060 9.82929 17.41143 17.80315 17.92009 Alpha virt. eigenvalues -- 23.78415 23.82151 23.94810 23.99493 24.06464 Alpha virt. eigenvalues -- 24.08296 24.09829 24.10751 24.11565 24.13615 Alpha virt. eigenvalues -- 24.14589 24.15472 24.16376 24.18759 24.22000 Alpha virt. eigenvalues -- 24.23911 24.26040 24.26902 24.27830 24.32234 Alpha virt. eigenvalues -- 24.32976 24.37012 35.69933 35.71445 35.81642 Alpha virt. eigenvalues -- 35.83865 35.95108 50.28305 66.97347 67.01613 Alpha virt. eigenvalues -- 189.55413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.310467 -0.007468 0.000009 0.014432 -0.018164 -0.005416 2 F -0.007468 9.254682 0.000190 -0.003943 -0.001600 -0.002267 3 F 0.000009 0.000190 9.333614 0.002992 0.000856 0.000148 4 O 0.014432 -0.003943 0.002992 8.585006 0.062105 -0.034893 5 N -0.018164 -0.001600 0.000856 0.062105 6.861594 -0.369603 6 N -0.005416 -0.002267 0.000148 -0.034893 -0.369603 7.649928 7 N 0.000147 -0.000257 0.001311 -0.005353 0.059742 -0.017925 8 N -0.232409 0.000206 -0.000030 0.049933 -0.009563 0.001293 9 N 0.000054 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006536 -0.002252 0.001502 0.020259 0.024482 0.252199 11 C -0.010291 -0.010428 -0.016516 -0.029716 0.232355 -0.192168 12 C 0.254715 -0.060396 -0.000335 -0.009709 -0.484675 -0.192453 13 C 0.129047 -0.105103 -0.041636 0.000582 -0.202695 0.045312 14 C 0.263234 -0.030289 0.003578 -0.060113 -0.006971 -0.069117 15 C -0.172968 -0.029025 -0.003346 0.109925 -0.011334 -0.003347 16 C -1.876386 0.028289 0.000149 0.058964 0.001279 -0.008559 17 C -3.643544 -0.002195 -0.000004 -0.065227 -0.000136 0.026165 18 C 3.095329 0.005800 0.000015 -0.033099 0.014139 -0.024286 19 C -0.017506 -0.000000 -0.000000 -0.000452 -0.000260 0.000306 20 C 0.320045 -0.000038 -0.000002 0.005383 0.002646 -0.002758 21 C -0.255355 -0.000024 0.000000 0.000010 -0.000167 0.001992 22 C -0.040174 -0.000002 -0.000000 0.002908 -0.000468 0.000309 23 C -0.042109 -0.000002 0.000000 0.001022 -0.000870 0.000706 24 C -0.066019 -0.000004 0.000002 -0.003380 0.000785 -0.000283 25 C 0.357370 0.000073 -0.000003 0.036170 0.000338 -0.009871 26 C -0.049804 0.044540 -0.066483 -0.101908 0.001771 0.178987 27 C 0.053565 0.017685 -0.024514 -0.035563 0.230625 0.077063 28 C 0.022636 -0.004089 0.286271 0.081940 0.094595 -0.011089 29 C -0.006474 0.082269 -0.180913 0.030668 0.034986 0.016920 30 C -0.024231 -0.008717 0.033930 -0.016704 0.040468 -0.012513 31 C -0.110006 0.147994 0.018527 -0.065324 0.105491 0.008453 32 H 0.000478 -0.000050 -0.000050 0.001241 0.018613 -0.047239 33 H -0.000152 0.003739 -0.002015 -0.001859 -0.072799 0.007162 34 H -0.001293 -0.002108 0.000566 -0.020441 -0.097267 0.139311 35 H -0.163443 0.016485 0.000174 -0.011725 -0.000682 -0.009667 36 H -0.196257 -0.000041 -0.000000 -0.000005 -0.000950 0.000606 37 H 0.013357 0.000003 0.000000 -0.000294 0.000361 -0.000160 38 H 0.000605 -0.000000 0.000000 0.000041 0.000001 0.000006 39 H 0.000069 0.000000 -0.000000 -0.000382 -0.000125 0.000445 40 H 0.003230 0.000056 -0.000012 0.003136 0.004911 -0.009643 41 H -0.000155 -0.001357 -0.024325 -0.004692 0.013980 -0.016445 42 H 0.000033 -0.001489 -0.015549 -0.000541 -0.000049 -0.000163 43 H 0.001030 -0.025825 -0.001593 0.000174 -0.001631 0.000272 44 H -0.004155 0.001131 -0.000095 0.005655 0.023758 -0.019829 45 H -0.103734 -0.002087 0.000037 -0.001212 -0.068386 0.039071 46 H -0.003545 -0.001777 0.000614 -0.013490 -0.003250 0.002344 47 H -0.013334 0.000476 -0.000192 0.000328 -0.000654 0.000501 48 H -0.001772 0.003873 -0.001141 0.005395 0.001979 -0.002102 7 8 9 10 11 12 1 S 0.000147 -0.232409 0.000054 0.006536 -0.010291 0.254715 2 F -0.000257 0.000206 0.000000 -0.002252 -0.010428 -0.060396 3 F 0.001311 -0.000030 0.000000 0.001502 -0.016516 -0.000335 4 O -0.005353 0.049933 0.000000 0.020259 -0.029716 -0.009709 5 N 0.059742 -0.009563 0.000000 0.024482 0.232355 -0.484675 6 N -0.017925 0.001293 -0.000000 0.252199 -0.192168 -0.192453 7 N 7.044213 -0.000568 0.000000 0.277189 0.049175 0.075005 8 N -0.000568 7.151630 0.000034 0.001898 0.006926 0.201477 9 N 0.000000 0.000034 7.049796 0.000000 -0.000000 -0.000002 10 C 0.277189 0.001898 0.000000 5.086112 -0.326683 -0.056541 11 C 0.049175 0.006926 -0.000000 -0.326683 6.615755 -1.348633 12 C 0.075005 0.201477 -0.000002 -0.056541 -1.348633 14.596773 13 C 0.005595 -0.026982 -0.000008 -0.057189 0.418266 -2.896756 14 C 0.008242 -0.294700 0.000027 -0.033577 -0.054033 1.054846 15 C 0.000481 0.151692 -0.000000 0.000855 -0.013928 -0.174273 16 C 0.004105 0.432669 -0.000167 -0.020526 0.025057 0.245278 17 C -0.000428 0.110061 -0.000173 -0.004933 0.004650 -0.116215 18 C 0.000855 -0.312600 -0.004073 0.001507 -0.012799 -0.113298 19 C -0.000003 -0.001515 -0.318922 -0.000220 0.000073 0.001095 20 C 0.000097 -0.230677 0.031952 -0.000878 0.000629 0.003008 21 C -0.000074 -0.104590 0.001660 -0.000691 0.000066 -0.009078 22 C -0.000015 -0.030829 -0.053217 -0.000165 0.000279 0.004953 23 C 0.000005 0.018980 0.660964 -0.000134 -0.000155 0.006711 24 C -0.000004 0.049034 -0.034246 -0.000780 0.001421 -0.004666 25 C -0.000093 0.125136 0.004064 0.003748 -0.000337 0.046154 26 C -0.010052 0.041432 -0.000003 0.033017 0.303999 -2.290846 27 C -0.004525 -0.039738 0.000001 0.054473 -0.036759 -1.606379 28 C 0.019942 -0.004555 0.000000 0.030688 -0.202974 0.291990 29 C -0.011220 0.000826 -0.000000 0.000537 0.076912 -0.303272 30 C 0.005681 -0.009856 0.000000 0.001651 -0.050603 -0.544327 31 C -0.002849 -0.005148 -0.000000 0.002211 -0.022005 -0.876195 32 H -0.023105 0.000192 0.000000 0.412608 -0.035007 0.058079 33 H -0.008600 0.000222 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0.001030 -0.004155 -0.103734 -0.003545 -0.013334 -0.001772 2 F -0.025825 0.001131 -0.002087 -0.001777 0.000476 0.003873 3 F -0.001593 -0.000095 0.000037 0.000614 -0.000192 -0.001141 4 O 0.000174 0.005655 -0.001212 -0.013490 0.000328 0.005395 5 N -0.001631 0.023758 -0.068386 -0.003250 -0.000654 0.001979 6 N 0.000272 -0.019829 0.039071 0.002344 0.000501 -0.002102 7 N 0.000137 -0.008399 0.006574 0.000070 0.000047 0.000154 8 N -0.000186 0.019569 -0.045298 -0.018277 0.012556 0.008329 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000136 0.004491 -0.032692 -0.001586 0.000256 0.001156 11 C 0.000159 0.055999 0.020085 0.005665 -0.001044 -0.010243 12 C 0.003671 0.449427 0.147844 -0.033309 -0.030221 0.025400 13 C 0.004139 -0.187676 -0.036032 -0.016964 -0.020005 0.000896 14 C -0.002788 0.034682 0.074622 0.008889 -0.106856 -0.150031 15 C 0.003625 0.008776 -0.078515 0.315349 0.554867 0.508993 16 C -0.002850 -0.003569 0.226302 0.039781 0.010199 -0.095193 17 C -0.000048 -0.002719 0.068471 -0.007848 0.020633 -0.007989 18 C -0.000509 -0.000202 -0.085436 -0.015492 -0.046863 0.002029 19 C 0.000000 0.000089 0.001649 0.000054 -0.000012 -0.000003 20 C -0.000022 -0.001382 0.005791 -0.002411 -0.004096 0.003127 21 C -0.000014 -0.000467 0.003610 0.002511 -0.002193 0.000164 22 C -0.000001 -0.000042 -0.001126 0.000795 -0.000261 0.000074 23 C 0.000001 0.000017 0.005245 0.001222 -0.000196 -0.000144 24 C 0.000007 0.000609 0.005423 -0.000143 0.002204 -0.001677 25 C 0.000026 0.000287 -0.016745 0.007714 0.001959 -0.002741 26 C -0.006620 -0.013701 -0.069958 0.057944 0.019753 -0.007372 27 C 0.012640 -0.022152 0.021793 0.013752 -0.002904 0.034909 28 C -0.007624 -0.009481 0.004732 -0.010676 -0.008404 -0.006425 29 C -0.100231 0.008877 -0.000721 -0.003790 0.003292 0.013943 30 C 0.403777 0.033819 -0.011256 0.001903 0.004420 0.022998 31 C -0.030231 0.023182 -0.030014 -0.003810 0.018073 0.063266 32 H -0.000052 0.002169 -0.006057 -0.000139 0.000013 0.000038 33 H -0.000597 -0.023864 0.019192 0.000231 -0.000301 -0.000676 34 H 0.000158 -0.010777 0.040820 0.014238 0.000148 -0.005625 35 H -0.005961 -0.029817 0.032150 0.008292 -0.034715 -0.017680 36 H -0.000003 -0.000781 -0.001702 -0.000628 0.001291 -0.000381 37 H 0.000000 0.000231 0.000641 0.000410 -0.000364 0.000005 38 H 0.000000 -0.000009 -0.000190 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000006 0.000032 0.000314 -0.000042 -0.000025 40 H 0.000003 0.001092 -0.005867 -0.009300 0.002200 0.001360 41 H 0.001226 0.001064 -0.006574 -0.001596 -0.000130 -0.001182 42 H -0.000443 0.000019 -0.000332 -0.000088 0.000079 -0.000803 43 H 0.685268 -0.002714 0.000644 0.000280 0.000225 -0.001658 44 H -0.002714 0.754551 -0.119615 -0.003714 0.001601 0.003697 45 H 0.000644 -0.119615 0.854281 0.008958 -0.004439 -0.006246 46 H 0.000280 -0.003714 0.008958 0.680075 -0.026517 -0.053216 47 H 0.000225 0.001601 -0.004439 -0.026517 0.618268 -0.007241 48 H -0.001658 0.003697 -0.006246 -0.053216 -0.007241 0.652536 Mulliken charges: 1 1 S -0.780222 2 F -0.304660 3 F -0.305731 4 O -0.558245 5 N 0.520436 6 N -0.387702 7 N -0.467540 8 N -0.022916 9 N -0.328295 10 C 0.360759 11 C 0.208994 12 C -0.504758 13 C -0.044809 14 C -0.094387 15 C -0.433944 16 C 1.208381 17 C 0.692275 18 C -0.327277 19 C -0.838526 20 C 0.794366 21 C -0.195154 22 C -0.352307 23 C 1.228809 24 C -0.511856 25 C 0.021561 26 C 0.519440 27 C -0.319880 28 C -0.080494 29 C 0.171338 30 C -0.334069 31 C 0.218479 32 H -0.009735 33 H 0.018413 34 H 0.578221 35 H 0.087071 36 H 0.016055 37 H 0.015007 38 H 0.053193 39 H 0.066247 40 H -0.037286 41 H 0.011751 42 H 0.073062 43 H 0.074269 44 H 0.030374 45 H 0.146275 46 H 0.060206 47 H 0.037565 48 H 0.027247 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.780222 2 F -0.304660 3 F -0.305731 4 O 0.019976 5 N 0.520436 6 N -0.387702 7 N -0.467540 8 N -0.022916 9 N -0.328295 10 C 0.351024 11 C 0.227407 12 C -0.328110 13 C -0.044809 14 C -0.007316 15 C -0.308927 16 C 1.208381 17 C 0.708329 18 C -0.327277 19 C -0.838526 20 C 0.794366 21 C -0.180148 22 C -0.299114 23 C 1.228809 24 C -0.445609 25 C -0.015725 26 C 0.519440 27 C -0.308129 28 C -0.080494 29 C 0.244401 30 C -0.259800 31 C 0.218479 Electronic spatial extent (au): = 99756.0973 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.5063 Y= 0.9632 Z= -3.0613 Tot= 12.9115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.4435 YY= -192.9018 ZZ= -234.9087 XY= -101.9892 XZ= -93.5568 YZ= -3.1395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3078 YY= 17.8496 ZZ= -24.1574 XY= -101.9892 XZ= -93.5568 YZ= -3.1395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -321.2228 YYY= -5082.8783 ZZZ= -3943.5468 XYY= -1046.2086 XXY= -1701.0237 XXZ= -1233.4903 XZZ= -1033.6572 YZZ= -1541.5344 YYZ= -1166.3289 XYZ= -587.5122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4246.4650 YYYY= -93502.9785 ZZZZ= -59271.6101 XXXY= -2329.5465 XXXZ= -2951.2036 YYYX= -12087.7455 YYYZ= -26892.8574 ZZZX= -12731.4443 ZZZY= -23905.5389 XXYY= -16331.0217 XXZZ= -11113.1500 YYZZ= -21395.2569 XXYZ= -8536.6213 YYXZ= -5160.6134 ZZXY= -5636.7104 N-N= 3.134788897507D+03 E-N=-1.047652458087D+04 KE= 1.788436389956D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\27-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0,-2.995284,7 .984992,6.707\F,0,-2.013257,10.796956,2.824106\F,0,2.465004,9.474909,0 .055339\O,0,1.049349,8.394185,4.508634\N,0,1.08263,11.161257,5.094713\ N,0,2.109828,10.877148,5.921979\N,0,2.698295,12.493218,4.451689\N,0,-0 .52951,7.361454,6.476906\N,0,3.814723,4.262539,11.911969\C,0,3.050883, 11.70272,5.498306\C,0,1.451407,12.117204,4.223884\C,0,-0.144338,10.404 385,5.144986\C,0,-0.083829,9.167762,4.205479\C,0,-1.38756,8.322385,4.3 73126\C,0,-1.376795,7.100107,3.447923\C,0,-1.519751,7.874608,5.800606\ C,0,-2.201347,7.297035,8.062449\C,0,-0.888213,7.03564,7.764944\C,0,3.0 15739,4.734964,11.210633\C,0,0.111599,6.450096,8.664308\C,0,-0.089918, 6.416682,10.052584\C,0,0.857136,5.851884,10.89202\C,0,2.034204,5.31480 4,10.349165\C,0,2.251425,5.34982,8.964343\C,0,1.294777,5.913935,8.1341 32\C,0,0.063573,9.644276,2.769433\C,0,1.20442,9.322827,2.034225\C,0,1. 351657,9.799484,0.739532\C,0,0.395582,10.59872,0.128777\C,0,-0.747997, 10.925732,0.851695\C,0,-0.893004,10.448035,2.145213\H,0,4.024828,11.73 94,5.96747\H,0,0.788539,12.504021,3.463088\H,0,0.848973,7.941035,5.352 919\H,0,-2.24225,8.957266,4.125858\H,0,-2.739491,7.104877,8.980149\H,0 ,-0.985597,6.851368,10.484965\H,0,0.697375,5.831391,11.965103\H,0,3.16 318,4.933155,8.548629\H,0,1.454067,5.936131,7.061427\H,0,1.973104,8.70 5233,2.482056\H,0,0.544974,10.954414,-0.884949\H,0,-1.528243,11.547348 ,0.42529\H,0,-0.975344,11.056835,4.874954\H,0,-0.275453,10.079371,6.17 8278\H,0,-0.498779,6.482916,3.651681\H,0,-2.274106,6.495436,3.601928\H ,0,-1.346562,7.413056,2.40101\\Version=ES64L-G16RevA.03\HF=-1794.66151 8\RMSD=5.390e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 1 days 7 hours 14 minutes 18.8 seconds. Elapsed time: 0 days 7 hours 49 minutes 18.2 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 04:07:51 2024.