Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27001.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= 27003. 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 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl orobenzene) ---------------------------------------------------------------------- 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=14,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=14/2; 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; ------------------------------------------------- Isavuconazole_GALJUC_2113413_opt_chlorobenzene_UV ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93719 8.06798 6.75659 F -1.99833 10.80361 2.72912 F 2.41775 9.28586 -0.06273 O 1.11213 8.45339 4.48367 N 1.1096 11.29186 5.06063 N 2.11205 11.10693 5.96146 N 2.63754 12.778 4.53307 N -0.4811 7.37406 6.51848 N 3.72588 4.04244 11.96224 C 3.00093 12.01666 5.60231 C 1.44543 12.29429 4.22222 C -0.0971 10.47836 5.09826 C -0.03943 9.21868 4.17596 C -1.34154 8.36099 4.40235 C -1.39828 7.12809 3.47732 C -1.45206 7.92002 5.84307 C -2.15381 7.34007 8.11004 C -0.8496 7.04105 7.81072 C 2.95642 4.55065 11.26412 C 0.13081 6.40783 8.71016 C -0.11359 6.29335 10.0889 C 0.80606 5.6851 10.92833 C 2.00474 5.1776 10.40241 C 2.26393 5.2911 9.0289 C 1.33521 5.90033 8.19748 C 0.08411 9.64015 2.70731 C 1.20564 9.26978 1.95801 C 1.31325 9.66366 0.6353 C 0.34943 10.42245 -0.00611 C -0.77293 10.79979 0.72628 C -0.87951 10.40681 2.0495 H 3.93471 12.13885 6.12997 H 0.80495 12.63724 3.42497 H 0.93858 7.99042 5.32465 H -2.19927 8.99784 4.18154 H -2.69722 7.16522 9.0245 H -1.02415 6.69255 10.51756 H 0.60562 5.60629 11.98936 H 3.18754 4.90139 8.61959 H 1.53814 5.98019 7.13815 H 1.98389 8.67619 2.41513 H 0.47113 10.70943 -1.04239 H -1.56184 11.39266 0.28139 H -0.94521 11.10725 4.83059 H -0.21814 10.16172 6.13259 H -0.5363 6.47971 3.64033 H -2.30504 6.55385 3.67736 H -1.41318 7.43126 2.42932 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937192 8.067979 6.756591 2 9 0 -1.998334 10.803610 2.729117 3 9 0 2.417754 9.285862 -0.062727 4 8 0 1.112125 8.453394 4.483665 5 7 0 1.109598 11.291861 5.060631 6 7 0 2.112045 11.106931 5.961455 7 7 0 2.637544 12.778001 4.533067 8 7 0 -0.481095 7.374061 6.518483 9 7 0 3.725879 4.042438 11.962237 10 6 0 3.000929 12.016657 5.602308 11 6 0 1.445432 12.294286 4.222221 12 6 0 -0.097100 10.478363 5.098263 13 6 0 -0.039433 9.218679 4.175956 14 6 0 -1.341543 8.360993 4.402351 15 6 0 -1.398278 7.128090 3.477316 16 6 0 -1.452061 7.920021 5.843067 17 6 0 -2.153807 7.340065 8.110036 18 6 0 -0.849595 7.041047 7.810720 19 6 0 2.956421 4.550650 11.264124 20 6 0 0.130813 6.407831 8.710157 21 6 0 -0.113586 6.293354 10.088904 22 6 0 0.806059 5.685104 10.928326 23 6 0 2.004737 5.177600 10.402410 24 6 0 2.263932 5.291101 9.028898 25 6 0 1.335206 5.900331 8.197478 26 6 0 0.084109 9.640147 2.707312 27 6 0 1.205638 9.269782 1.958008 28 6 0 1.313250 9.663665 0.635304 29 6 0 0.349427 10.422449 -0.006109 30 6 0 -0.772933 10.799794 0.726277 31 6 0 -0.879507 10.406812 2.049503 32 1 0 3.934708 12.138846 6.129970 33 1 0 0.804945 12.637235 3.424974 34 1 0 0.938582 7.990421 5.324650 35 1 0 -2.199267 8.997842 4.181539 36 1 0 -2.697221 7.165217 9.024497 37 1 0 -1.024149 6.692547 10.517560 38 1 0 0.605617 5.606292 11.989362 39 1 0 3.187541 4.901387 8.619588 40 1 0 1.538135 5.980192 7.138153 41 1 0 1.983894 8.676193 2.415133 42 1 0 0.471127 10.709434 -1.042387 43 1 0 -1.561841 11.392656 0.281386 44 1 0 -0.945211 11.107247 4.830586 45 1 0 -0.218136 10.161720 6.132588 46 1 0 -0.536297 6.479714 3.640331 47 1 0 -2.305038 6.553851 3.677361 48 1 0 -1.413180 7.431257 2.429319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958395 0.000000 3 F 8.755672 5.440568 0.000000 4 O 4.659582 4.275150 4.802848 0.000000 5 N 5.444833 3.915813 5.655449 2.896514 0.000000 6 N 5.946618 5.237865 6.300835 3.197649 1.360361 7 N 7.629289 5.351992 5.776215 4.586019 2.195804 8 N 2.563324 5.331333 7.441145 2.800677 4.472672 9 N 9.364841 12.795725 13.183491 9.067375 10.345590 10 C 7.223968 5.892312 6.315850 4.185186 2.096634 11 C 6.594854 4.038688 5.325111 3.864181 1.349286 12 C 4.077515 3.055050 5.863648 2.437305 1.455787 13 C 4.047319 2.905623 4.899869 1.416486 2.530021 14 C 2.859091 3.032732 5.909705 2.456753 3.877036 15 C 3.742365 3.798594 5.634712 3.011859 5.112076 16 C 1.749866 4.279040 7.191620 2.950849 4.306229 17 C 1.724924 6.401141 9.564484 5.005635 5.963671 18 C 2.554181 6.426443 8.815097 4.112465 5.428706 19 C 8.211220 11.683127 12.288611 8.037877 9.345481 20 C 3.998145 7.721980 9.511922 4.796930 6.175015 21 C 4.714483 8.835222 10.882022 6.130811 7.194775 22 C 6.090435 10.064331 11.677597 7.020738 8.121435 23 C 6.787411 10.322596 11.250222 6.823425 8.168235 24 C 6.318712 9.393716 9.931738 5.655608 7.286203 25 C 5.002823 8.065830 8.992481 4.512239 6.241739 26 C 5.291184 2.385517 3.639304 2.370787 3.052523 27 C 6.452424 3.634924 2.356449 2.655970 3.704632 28 C 7.621196 4.080455 1.360115 4.039194 4.719747 29 C 7.879055 3.624738 2.360723 4.961548 5.196690 30 C 6.965021 2.347976 3.618702 4.814250 4.751071 31 C 5.644545 1.367881 4.073079 3.702376 3.715742 32 H 8.011718 6.967757 6.984996 4.925429 3.137215 33 H 6.780956 3.421224 5.098717 4.326628 2.139677 34 H 4.132565 4.824552 5.734976 0.975560 3.316392 35 H 2.835502 2.326092 6.278028 3.369424 4.121154 36 H 2.452746 7.304667 10.641322 6.065449 6.872648 37 H 4.438067 8.860571 11.424292 6.638685 7.448801 38 H 6.781835 10.933655 12.730904 8.043508 8.977027 39 H 7.142158 9.819734 9.756987 5.833521 7.604090 40 H 4.953079 7.430449 7.972067 3.653015 5.719578 41 H 6.590544 4.525774 2.588382 2.255758 3.821619 42 H 8.911677 4.509030 2.603007 6.003153 6.163903 43 H 7.407655 2.555169 4.515991 5.783468 5.476124 44 H 4.112740 2.370113 6.210595 3.375785 2.075872 45 H 3.488036 3.894193 6.789475 2.721566 2.046751 46 H 4.242400 4.654454 5.505772 2.706274 5.280434 47 H 3.489106 4.365053 6.614900 3.991916 6.001826 48 H 4.631772 3.435848 4.932130 3.412077 5.309659 6 7 8 9 10 6 N 0.000000 7 N 2.260291 0.000000 8 N 4.579189 6.547546 0.000000 9 N 9.408555 11.518989 7.644135 0.000000 10 C 1.321629 1.361973 5.875165 10.225577 0.000000 11 C 2.208873 1.323532 5.761331 11.541286 2.097925 12 C 2.453675 3.617466 3.435283 10.156300 3.495453 13 C 3.373775 4.467942 3.014152 10.079544 4.371151 14 C 4.679557 5.946443 2.488457 10.073756 5.801796 15 C 5.858711 7.023102 3.185973 10.381335 6.911346 16 C 4.782600 6.483898 1.302703 8.904547 6.055536 17 C 6.083023 8.082258 2.309147 7.764310 7.398008 18 C 5.359338 7.470997 1.384401 6.867439 6.667857 19 C 8.474437 10.634760 6.504558 1.156593 9.370134 20 C 5.793288 8.019404 2.472138 5.394034 7.025327 21 C 6.720104 8.971437 3.748453 4.828819 7.911128 22 C 7.468040 9.724344 4.894492 3.506091 8.559935 23 C 7.408817 9.623707 5.107709 2.585340 8.414635 24 C 6.576941 8.741038 4.263341 3.507268 7.584048 25 C 5.719437 7.901034 2.879211 4.831200 6.849743 26 C 4.105292 4.438416 4.469857 11.412733 4.747277 27 C 4.497141 4.581363 5.218885 11.565524 4.904010 28 C 5.575749 5.161918 6.563060 12.873165 5.749431 29 C 6.259965 5.602519 7.249327 13.976633 6.405178 30 C 5.985359 5.480539 6.735760 13.861745 6.284781 31 C 4.974225 4.915310 5.415542 12.648207 5.501982 32 H 2.101273 2.154357 6.507952 9.980520 1.079491 33 H 3.237912 2.146184 6.238966 12.461431 3.154084 34 H 3.390453 5.141400 1.954641 8.210551 4.532212 35 H 5.118962 6.148814 3.324167 10.963697 6.178500 36 H 6.931694 8.951872 3.351856 7.722582 8.229019 37 H 7.076764 9.287352 4.092919 5.627871 8.288975 38 H 8.298314 10.543172 5.851194 3.490331 9.360810 39 H 6.836018 8.890624 4.897719 3.492979 7.730839 40 H 5.291261 7.362430 2.530643 5.640293 6.398242 41 H 4.301315 4.662374 4.960766 10.754227 4.727700 42 H 7.204472 6.329140 8.318545 14.972057 7.229156 43 H 6.770691 6.134395 7.497899 14.779309 7.037077 44 H 3.259705 3.964350 4.123236 11.072084 4.122451 45 H 2.520407 4.190263 2.826501 9.326611 3.752915 46 H 5.814849 7.109055 3.014409 9.662328 6.857045 47 H 6.742273 7.993835 3.474405 10.550750 7.854996 48 H 6.197885 7.030063 4.194439 11.347711 7.111829 11 12 13 14 15 11 C 0.000000 12 C 2.538588 0.000000 13 C 3.415600 1.562299 0.000000 14 C 4.823948 2.552682 1.575554 0.000000 15 C 5.944001 3.942697 2.589425 1.542387 0.000000 16 C 5.491521 2.989275 2.541907 1.510739 2.495361 17 C 7.253546 4.811417 4.845282 3.930521 4.698707 18 C 6.763209 4.442838 4.313925 3.687987 4.368869 19 C 10.575225 9.081829 9.000431 8.948471 9.286602 20 C 7.517988 5.446738 5.337493 4.953773 5.499047 21 C 8.535789 6.513146 6.597422 6.174131 6.786775 22 C 9.437263 7.601359 7.667823 7.372986 7.903092 23 C 9.442181 7.787797 7.699200 7.571809 7.958759 24 C 8.533387 6.923298 6.654503 6.620319 6.899737 25 C 7.529773 5.710955 5.392004 5.255743 5.590998 26 C 3.345535 2.540096 1.532910 2.557709 3.016755 27 C 3.785735 3.608185 2.544034 3.645386 3.698043 28 C 4.450125 4.750876 3.816278 4.789105 4.675314 29 C 4.752239 5.124171 4.369204 5.152038 5.103090 30 C 4.401849 4.435575 3.865001 4.447987 4.630408 31 C 3.699811 3.148367 2.576662 3.151943 3.613557 32 H 3.140090 4.480748 5.304653 6.715331 7.783636 33 H 1.078629 2.876510 3.600482 4.883536 5.933600 34 H 4.471633 2.704393 1.945412 2.487354 3.101157 35 H 4.914471 2.729731 2.171102 1.090883 2.152553 36 H 8.156640 5.757854 5.898211 4.963061 5.697355 37 H 8.781207 6.675373 6.896880 6.346671 7.063618 38 H 10.284116 8.468656 8.632192 8.303165 8.876170 39 H 8.776488 7.368260 6.985573 7.089892 7.240919 40 H 6.955504 5.202758 4.663811 4.630915 4.831347 41 H 4.079964 3.844157 2.736538 3.886762 3.868326 42 H 5.583648 6.171212 5.451066 6.200493 6.062047 43 H 5.038532 5.117001 4.712916 5.120729 5.331721 44 H 2.737580 1.089237 2.194462 2.807557 4.227328 45 H 3.311314 1.088458 2.179374 2.738317 4.200728 46 H 6.170502 4.278744 2.834731 2.183645 1.090860 47 H 6.878626 4.721837 3.533111 2.172486 1.091779 48 H 5.919055 4.259129 2.851806 2.182291 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442938 0.000000 18 C 2.237682 1.371120 0.000000 19 C 7.757270 6.621445 5.710852 0.000000 20 C 3.607272 2.539428 1.473482 4.237444 0.000000 21 C 4.739693 3.028865 2.508162 3.720632 1.404913 22 C 5.996150 4.409361 3.781433 2.454344 2.428696 23 C 6.344914 5.217731 4.282114 1.428748 2.808697 24 C 5.556019 4.955702 3.773635 2.454393 2.428761 25 C 4.170283 3.775406 2.494829 3.722136 1.403908 26 C 3.892507 6.283954 5.802749 10.362055 6.817932 27 C 4.896826 7.270291 6.591319 10.580134 7.411985 28 C 6.148824 8.561029 7.939938 11.908600 8.786459 29 C 6.612138 9.035435 8.600834 12.972764 9.598867 30 C 5.910655 8.270214 8.020186 12.806487 9.156879 31 C 4.571988 6.910777 6.672398 11.572304 7.834342 32 H 6.848217 8.001186 7.190412 9.213973 7.346531 33 H 5.761368 7.665770 7.299972 11.466210 8.197139 34 H 2.447220 4.212387 3.206155 7.154093 3.823446 35 H 2.116764 4.264197 4.338389 9.824543 5.713651 36 H 3.498807 1.078012 2.214135 6.619332 2.944524 37 H 4.851874 2.737075 2.734759 4.581486 2.163725 38 H 6.882174 5.066514 4.651582 2.677056 3.408972 39 H 6.192506 5.893793 4.640138 2.677686 3.408983 40 H 3.792289 4.052684 2.697965 4.591161 2.152818 41 H 4.912058 7.165035 6.309891 9.811756 6.943105 42 H 7.673914 10.099989 9.673617 13.984188 10.664507 43 H 6.557709 8.835252 8.725518 13.705775 9.937693 44 H 3.382370 5.138789 5.042254 9.980086 6.188167 45 H 2.575191 3.952070 3.599093 8.239817 4.566980 46 H 2.786603 4.830611 4.219644 8.604800 5.114033 47 H 2.698939 4.504399 4.409119 9.447473 5.593186 48 H 3.448779 5.729519 5.424884 10.268646 6.548301 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.414640 1.403915 0.000000 24 C 2.789393 2.426615 1.402355 0.000000 25 C 2.414738 2.789955 2.415023 1.387427 0.000000 26 C 8.107281 9.151429 9.100421 7.976734 6.759689 27 C 8.758478 9.668308 9.417666 8.182138 7.092318 28 C 10.137328 11.046832 10.770297 9.511863 8.446872 29 C 10.916643 11.925302 11.772245 10.565388 9.419137 30 C 10.411605 11.521071 11.530484 10.416418 9.179751 31 C 9.063065 10.196527 10.268134 9.206718 7.937942 32 H 8.138281 8.629221 8.392704 7.621475 7.067607 33 H 9.246431 10.228999 10.284467 9.354052 8.273080 34 H 5.165773 6.060795 5.901889 4.771198 3.574763 35 H 6.823583 8.094773 8.424199 7.560222 6.181815 36 H 2.927162 4.253031 5.287502 5.303336 4.306317 37 H 1.082694 2.129162 3.388580 3.871904 3.402491 38 H 2.145005 1.082675 2.158641 3.407888 3.872615 39 H 3.872196 3.408217 2.157261 1.082804 2.146441 40 H 3.396054 3.871489 3.393707 2.139286 1.081539 41 H 8.304463 9.099910 8.719930 7.434995 6.446838 42 H 11.989549 12.986687 12.803770 11.575978 10.452235 43 H 11.148441 12.310176 12.400908 11.330687 10.060966 44 H 7.177400 8.345599 8.654948 7.858243 6.606681 45 H 5.534223 6.639892 6.929213 6.186453 4.983581 46 H 6.465099 7.453066 7.340168 6.187951 4.960423 47 H 6.780723 7.937893 8.105215 7.149054 5.840370 48 H 7.851943 8.955847 8.962773 7.852125 6.570313 26 27 28 29 30 26 C 0.000000 27 C 1.398733 0.000000 28 C 2.409265 1.384294 0.000000 29 C 2.836379 2.433001 1.384239 0.000000 30 C 2.450266 2.787982 2.377230 1.392290 0.000000 31 C 1.396082 2.376771 2.713007 2.395008 1.384457 32 H 5.725836 5.751923 6.571904 7.311069 7.290737 33 H 3.164993 3.694900 4.108863 4.109149 3.626135 34 H 3.209701 3.611421 4.993004 5.888876 5.653927 35 H 2.792796 4.075711 5.035561 5.105070 4.149734 36 H 7.332660 8.342468 9.628327 10.071915 9.261398 37 H 8.421197 9.213035 10.580641 11.249288 10.620820 38 H 10.134121 10.696226 12.077982 12.928740 12.479181 39 H 8.187927 8.208987 9.483726 10.627308 10.619836 40 H 5.928053 6.145393 7.477004 8.496302 8.347560 41 H 2.150293 1.080275 2.143048 3.403426 3.868076 42 H 3.918342 3.408002 2.148826 1.082148 2.164260 43 H 3.415488 3.869961 3.373547 2.162614 1.082492 44 H 2.778520 4.031642 4.978450 5.053578 4.119413 45 H 3.477917 4.499978 5.728292 6.170390 5.472032 46 H 3.353172 3.694459 4.752742 5.442995 5.216397 47 H 4.021721 4.759969 5.658362 5.964913 5.392984 48 H 2.682974 3.234272 3.954182 4.240911 3.828487 31 32 33 34 35 31 C 0.000000 32 H 6.544220 0.000000 33 H 3.115138 4.166631 0.000000 34 H 4.457688 5.180226 5.021903 0.000000 35 H 2.876202 7.161560 4.779421 3.488222 0.000000 36 H 7.903326 8.780533 8.576876 5.252513 5.201991 37 H 9.247955 8.573411 9.433434 5.701149 6.844008 38 H 11.137836 9.385605 11.082537 7.086136 8.962817 39 H 9.487708 7.690076 9.617906 5.045450 8.092893 40 H 7.164797 6.684984 7.657773 2.772955 5.640563 41 H 3.365679 5.440189 4.254357 3.166741 4.552196 42 H 3.387562 8.092114 4.877004 6.939071 6.111461 43 H 2.136283 8.060694 4.127081 6.577373 4.620892 44 H 2.868684 5.154241 2.716552 3.675239 2.538407 45 H 4.143557 4.599473 3.808680 2.589459 3.014313 46 H 4.250956 7.629808 6.305583 2.700821 3.065835 47 H 4.418978 8.725932 6.836904 3.911312 2.497694 48 H 3.046801 8.028457 5.745747 3.771789 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.291686 0.000000 38 H 4.704191 2.449957 0.000000 39 H 6.318172 4.954683 4.303324 0.000000 40 H 4.785480 4.300365 4.954152 2.465565 0.000000 41 H 8.238906 8.867497 10.148389 7.361602 5.456559 42 H 11.132927 12.328974 13.995950 11.595951 9.509231 43 H 9.777644 11.276497 13.238451 11.585284 9.269297 44 H 6.016480 7.199825 9.160439 8.363544 6.146427 45 H 4.846445 5.649141 7.465407 6.742026 4.645517 46 H 5.841982 6.897795 8.471904 6.414911 4.097261 47 H 5.396243 6.960477 8.857716 7.571306 5.203474 48 H 6.724278 8.131216 9.939842 8.117038 5.743602 41 42 43 44 45 41 H 0.000000 42 H 4.286838 0.000000 43 H 4.950180 2.520342 0.000000 44 H 4.508225 6.054427 4.599664 0.000000 45 H 4.568938 7.228786 6.128402 1.765749 0.000000 46 H 3.560476 6.390093 6.039143 4.795621 4.457549 47 H 4.948989 6.874008 5.958106 4.890038 4.837357 48 H 3.618035 5.133206 4.508703 4.415652 4.753710 46 47 48 46 H 0.000000 47 H 1.770681 0.000000 48 H 1.772261 1.767162 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): 0.2258903 0.0706159 0.0648459 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 3100.9443920545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.12D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3619. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3619 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2054 64. Error on total polarization charges = 0.01926 SCF Done: E(RB3LYP) = -1795.86813346 A.U. after 15 cycles NFock= 15 Conv=0.32D-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 0.11378388D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3619. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3619 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2054 64. 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 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 18 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 134 NMult 132 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8535 1.1944 -1.5505 7.2659 0.7227 2 -0.2261 -0.1538 0.5825 0.4141 0.0457 3 -0.2813 0.3564 -0.6604 0.6422 0.0711 4 -0.0251 0.3840 -0.6098 0.5199 0.0607 5 0.1896 -0.1860 0.2981 0.1594 0.0188 6 0.1789 -0.3424 0.7758 0.7511 0.0923 7 0.1604 -0.0823 -0.0295 0.0334 0.0041 8 -0.1710 0.1653 -0.0701 0.0615 0.0077 9 0.3730 -0.2543 0.1435 0.2244 0.0284 10 0.0292 -0.1216 -0.1279 0.0320 0.0041 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2766 -0.1779 0.2310 0.1615 0.7218 2 0.0380 0.0255 -0.0964 0.0114 0.0458 3 0.0466 -0.0591 0.1098 0.0177 0.0711 4 0.0036 -0.0674 0.1076 0.0161 0.0614 5 -0.0336 0.0330 -0.0530 0.0050 0.0189 6 -0.0334 0.0632 -0.1439 0.0258 0.0934 7 -0.0294 0.0150 0.0060 0.0011 0.0040 8 0.0320 -0.0315 0.0135 0.0022 0.0078 9 -0.0707 0.0486 -0.0271 0.0081 0.0285 10 -0.0060 0.0229 0.0246 0.0012 0.0040 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6815 4.4516 -3.3126 2 -1.8328 -0.0751 -0.7011 3 2.3434 1.0158 -0.4917 4 2.6810 0.8989 0.2477 5 -1.1702 -0.6242 0.3973 6 -2.7311 -0.3034 0.6180 7 -0.2033 -0.9922 0.1806 8 0.5266 0.4491 -0.5418 9 -1.3693 -1.3199 0.5770 10 -0.0882 -0.6686 -0.1657 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0430 -4.3373 7.6472 3.1111 4.9699 -0.2031 2 -0.2633 0.8233 -2.2164 0.6367 0.5357 -1.1192 3 0.1773 -1.5682 2.9961 0.4048 0.9236 0.5963 4 0.6890 -1.9641 1.4548 -0.3542 0.1718 0.9827 5 -0.0947 0.8371 -1.5733 -0.3163 -0.6608 -0.1500 6 -0.0656 1.9921 -2.4232 -0.5405 -0.3854 -1.8812 7 -0.1825 0.0738 -1.1839 0.0448 -0.8989 1.1228 8 0.1309 -1.0744 -0.1523 0.4121 0.2276 0.0495 9 -0.2973 1.2140 -0.5681 -0.7870 -1.2340 0.4010 10 0.0448 0.5864 0.2004 0.1544 -0.3890 0.9216 <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 1 108.2511 74.7106 -114.8646 22.6990 89.74 2 -19.9881 35.4988 -32.9025 -5.7972 91.11 3 -31.8908 82.1227 -70.5687 -6.7789 90.79 4 -122.1356 157.3898 -133.4080 -32.7179 93.87 5 -6.1574 13.0365 -16.1834 -3.1014 91.36 6 -11.4168 -24.3729 -29.0909 -21.6269 92.14 7 -0.1092 -49.9629 20.1604 -9.9706 103.14 8 -16.4119 10.5303 -11.3341 -5.7386 96.37 9 2.8429 58.5989 1.8480 21.0966 84.55 10 -12.2683 -23.6396 -33.3710 -23.0930 142.68 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 7446.7926 -3759.9012 -3632.0785 18.2710 2 -293.1108 -8.1684 288.7828 -4.1655 3 466.1909 -255.9824 -229.6259 -6.4724 4 47.5750 -244.0915 106.8044 -29.9040 5 156.9012 -82.0907 -83.7685 -2.9860 6 345.5690 -73.4502 -339.0206 -22.3006 7 23.0692 -57.7514 3.7710 -10.3037 8 63.6822 -52.4867 -26.8690 -5.2245 9 361.2202 -237.3723 -58.5450 21.7676 10 1.8207 -57.4998 -14.9834 -23.5542 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5127 -0.2125 -0.3582 1.0834 0.7222 2 -0.0086 -0.0039 -0.0561 0.0686 0.0458 3 -0.0131 -0.0211 -0.0725 0.1067 0.0711 4 -0.0001 -0.0259 -0.0656 0.0916 0.0611 5 -0.0064 -0.0061 -0.0158 0.0283 0.0189 6 -0.0060 -0.0217 -0.1117 0.1393 0.0929 7 -0.0047 -0.0012 -0.0002 0.0061 0.0041 8 -0.0055 -0.0052 -0.0009 0.0116 0.0078 9 -0.0264 -0.0124 -0.0039 0.0426 0.0284 10 -0.0002 -0.0028 -0.0031 0.0061 0.0041 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0600 eV 305.38 nm f=0.7227 =0.000 113 -> 114 0.69961 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.71892962 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 4.5055 eV 275.18 nm f=0.0457 =0.000 109 -> 114 0.34015 112 -> 114 0.21617 113 -> 115 0.51936 113 -> 116 -0.14145 113 -> 117 0.17199 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5222 eV 274.17 nm f=0.0711 =0.000 109 -> 114 -0.11092 112 -> 114 0.66513 113 -> 115 -0.18267 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7657 eV 260.16 nm f=0.0607 =0.000 109 -> 114 0.41226 113 -> 115 -0.40947 113 -> 116 -0.12551 113 -> 117 0.33223 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8252 eV 256.95 nm f=0.0188 =0.000 111 -> 114 0.69841 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0181 eV 247.08 nm f=0.0923 =0.000 106 -> 114 -0.13563 110 -> 114 0.40134 110 -> 118 0.15350 112 -> 115 -0.32408 112 -> 116 -0.27411 113 -> 116 0.26905 113 -> 117 0.10430 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0410 eV 245.95 nm f=0.0041 =0.000 106 -> 114 -0.14380 110 -> 114 0.52051 110 -> 118 -0.13624 112 -> 115 0.20014 112 -> 116 0.25691 113 -> 116 -0.24326 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1151 eV 242.39 nm f=0.0077 =0.000 112 -> 115 0.36992 112 -> 116 0.14275 113 -> 116 0.54556 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1625 eV 240.16 nm f=0.0284 =0.000 103 -> 114 0.12588 105 -> 114 0.13917 106 -> 114 0.56337 106 -> 115 0.13785 107 -> 114 0.11836 109 -> 114 -0.12409 110 -> 114 0.20105 113 -> 117 0.14639 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2281 eV 237.15 nm f=0.0041 =0.000 107 -> 114 0.11440 110 -> 115 0.10244 110 -> 118 -0.14103 111 -> 115 0.12959 112 -> 115 -0.37006 112 -> 116 0.42031 112 -> 117 0.13144 113 -> 117 0.19088 113 -> 119 0.12951 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90624 -24.71045 -24.70187 -19.13482 -14.41161 Alpha occ. eigenvalues -- -14.34775 -14.34129 -14.32603 -14.31643 -10.27766 Alpha occ. eigenvalues -- -10.27326 -10.27308 -10.26417 -10.24626 -10.23739 Alpha occ. eigenvalues -- -10.23265 -10.22989 -10.22684 -10.22582 -10.22331 Alpha occ. eigenvalues -- -10.21847 -10.21584 -10.21562 -10.20740 -10.20674 Alpha occ. eigenvalues -- -10.20324 -10.20139 -10.20075 -10.19805 -10.19777 Alpha occ. eigenvalues -- -10.17506 -7.99143 -5.95414 -5.95055 -5.94792 Alpha occ. eigenvalues -- -1.24528 -1.23748 -1.09088 -1.04942 -0.99412 Alpha occ. eigenvalues -- -0.92839 -0.91730 -0.89340 -0.89209 -0.85725 Alpha occ. eigenvalues -- -0.83758 -0.82390 -0.81321 -0.79090 -0.77857 Alpha occ. eigenvalues -- -0.77203 -0.75443 -0.74399 -0.68823 -0.67436 Alpha occ. eigenvalues -- -0.65859 -0.64884 -0.64119 -0.63808 -0.62100 Alpha occ. eigenvalues -- -0.60842 -0.60535 -0.57564 -0.57406 -0.56007 Alpha occ. eigenvalues -- -0.55275 -0.55000 -0.53569 -0.53039 -0.51141 Alpha occ. eigenvalues -- -0.50345 -0.49517 -0.49379 -0.48560 -0.48087 Alpha occ. eigenvalues -- -0.47520 -0.47280 -0.46360 -0.45688 -0.45612 Alpha occ. eigenvalues -- -0.44948 -0.44725 -0.44453 -0.44138 -0.43705 Alpha occ. eigenvalues -- -0.43089 -0.42086 -0.41655 -0.41548 -0.40363 Alpha occ. eigenvalues -- -0.39862 -0.39220 -0.39118 -0.38481 -0.38129 Alpha occ. eigenvalues -- -0.37678 -0.37462 -0.36665 -0.36648 -0.35587 Alpha occ. eigenvalues -- -0.35075 -0.34600 -0.31500 -0.31274 -0.30325 Alpha occ. eigenvalues -- -0.30135 -0.29904 -0.29570 -0.28504 -0.28144 Alpha occ. eigenvalues -- -0.27494 -0.26156 -0.24598 Alpha virt. eigenvalues -- -0.08246 -0.05390 -0.04357 -0.03529 -0.02534 Alpha virt. eigenvalues -- -0.01869 -0.01651 -0.00996 -0.00175 0.00241 Alpha virt. eigenvalues -- 0.00578 0.00678 0.00909 0.01226 0.01381 Alpha virt. eigenvalues -- 0.01936 0.02206 0.02273 0.02496 0.02639 Alpha virt. eigenvalues -- 0.02898 0.03334 0.03920 0.04123 0.04365 Alpha virt. eigenvalues -- 0.04963 0.05041 0.05238 0.05474 0.05969 Alpha virt. eigenvalues -- 0.06061 0.06343 0.06935 0.07114 0.07198 Alpha virt. eigenvalues -- 0.07590 0.07833 0.07983 0.08158 0.08631 Alpha virt. eigenvalues -- 0.08827 0.08975 0.09597 0.09651 0.09842 Alpha virt. eigenvalues -- 0.10071 0.10219 0.10394 0.10518 0.10710 Alpha virt. eigenvalues -- 0.10944 0.11301 0.11457 0.11754 0.11902 Alpha virt. eigenvalues -- 0.11993 0.12252 0.12378 0.12472 0.12623 Alpha virt. eigenvalues -- 0.12722 0.12946 0.13079 0.13128 0.13372 Alpha virt. eigenvalues -- 0.13699 0.13906 0.14022 0.14234 0.14612 Alpha virt. eigenvalues -- 0.14651 0.14764 0.15156 0.15355 0.15541 Alpha virt. eigenvalues -- 0.15671 0.15881 0.15924 0.16284 0.16499 Alpha virt. eigenvalues -- 0.16873 0.16991 0.17062 0.17344 0.17675 Alpha virt. eigenvalues -- 0.17932 0.18187 0.18325 0.18460 0.18621 Alpha virt. eigenvalues -- 0.18824 0.19114 0.19324 0.19464 0.19896 Alpha virt. eigenvalues -- 0.20228 0.20291 0.20300 0.20712 0.20746 Alpha virt. eigenvalues -- 0.21498 0.21591 0.21836 0.22044 0.22161 Alpha virt. eigenvalues -- 0.22617 0.22791 0.22897 0.23194 0.23341 Alpha virt. eigenvalues -- 0.23804 0.24045 0.24114 0.24350 0.24492 Alpha virt. eigenvalues -- 0.24523 0.24718 0.25079 0.25125 0.25616 Alpha virt. eigenvalues -- 0.25776 0.25837 0.25866 0.26303 0.26408 Alpha virt. eigenvalues -- 0.26650 0.26689 0.27026 0.27183 0.27225 Alpha virt. eigenvalues -- 0.27557 0.27631 0.27814 0.28222 0.28378 Alpha virt. eigenvalues -- 0.28655 0.28947 0.29130 0.29173 0.29523 Alpha virt. eigenvalues -- 0.29908 0.29979 0.30184 0.30579 0.30815 Alpha virt. eigenvalues -- 0.30886 0.31079 0.31217 0.31554 0.31982 Alpha virt. eigenvalues -- 0.32392 0.32631 0.32935 0.33054 0.33166 Alpha virt. eigenvalues -- 0.33402 0.33865 0.34052 0.34543 0.34642 Alpha virt. eigenvalues -- 0.35046 0.35158 0.35694 0.35807 0.36122 Alpha virt. eigenvalues -- 0.36606 0.37290 0.37391 0.37704 0.37963 Alpha virt. eigenvalues -- 0.38146 0.38403 0.39034 0.39109 0.39426 Alpha virt. eigenvalues -- 0.39757 0.40044 0.40345 0.40468 0.40782 Alpha virt. eigenvalues -- 0.40903 0.41044 0.41566 0.41741 0.42092 Alpha virt. eigenvalues -- 0.42817 0.43003 0.43282 0.43587 0.43904 Alpha virt. eigenvalues -- 0.44215 0.44394 0.44557 0.45321 0.45642 Alpha virt. eigenvalues -- 0.46010 0.46179 0.46427 0.46538 0.46848 Alpha virt. eigenvalues -- 0.47138 0.47499 0.47970 0.48166 0.48279 Alpha virt. eigenvalues -- 0.48991 0.49068 0.49229 0.50029 0.50223 Alpha virt. eigenvalues -- 0.50505 0.50629 0.51023 0.51346 0.51867 Alpha virt. eigenvalues -- 0.52290 0.52690 0.52852 0.53444 0.53988 Alpha virt. eigenvalues -- 0.54124 0.54469 0.54771 0.55274 0.55380 Alpha virt. eigenvalues -- 0.55536 0.55758 0.56859 0.56930 0.57268 Alpha virt. eigenvalues -- 0.57638 0.58336 0.58511 0.58625 0.59029 Alpha virt. eigenvalues -- 0.59284 0.59610 0.59735 0.60326 0.60673 Alpha virt. eigenvalues -- 0.60984 0.61246 0.61598 0.62073 0.62411 Alpha virt. eigenvalues -- 0.62706 0.62906 0.63374 0.63944 0.63996 Alpha virt. eigenvalues -- 0.64246 0.64601 0.65010 0.65342 0.65557 Alpha virt. eigenvalues -- 0.65996 0.66136 0.66399 0.66660 0.67110 Alpha virt. eigenvalues -- 0.67363 0.67861 0.68322 0.68446 0.68694 Alpha virt. eigenvalues -- 0.68921 0.69544 0.69768 0.70068 0.70805 Alpha virt. eigenvalues -- 0.71155 0.71789 0.71843 0.72173 0.72667 Alpha virt. eigenvalues -- 0.72877 0.72953 0.73180 0.73429 0.73643 Alpha virt. eigenvalues -- 0.74046 0.74436 0.74834 0.75148 0.75466 Alpha virt. eigenvalues -- 0.75801 0.76018 0.76584 0.76809 0.77058 Alpha virt. eigenvalues -- 0.77238 0.77476 0.77866 0.78093 0.78494 Alpha virt. eigenvalues -- 0.78824 0.79187 0.79704 0.80081 0.80239 Alpha virt. eigenvalues -- 0.80480 0.81096 0.81206 0.81758 0.81969 Alpha virt. eigenvalues -- 0.82293 0.82404 0.82959 0.83040 0.83537 Alpha virt. eigenvalues -- 0.84029 0.84329 0.84926 0.85332 0.85850 Alpha virt. eigenvalues -- 0.86015 0.86406 0.86575 0.87026 0.87194 Alpha virt. eigenvalues -- 0.87572 0.87933 0.88113 0.88205 0.88689 Alpha virt. eigenvalues -- 0.88902 0.89226 0.89496 0.89708 0.90164 Alpha virt. eigenvalues -- 0.90394 0.90988 0.91387 0.91682 0.92059 Alpha virt. eigenvalues -- 0.92065 0.92678 0.92809 0.93393 0.93520 Alpha virt. eigenvalues -- 0.94147 0.94265 0.94529 0.94877 0.95346 Alpha virt. eigenvalues -- 0.95509 0.95894 0.96507 0.97079 0.97190 Alpha virt. eigenvalues -- 0.97651 0.98154 0.98271 0.98926 0.99053 Alpha virt. eigenvalues -- 0.99459 0.99667 0.99806 1.00718 1.01223 Alpha virt. eigenvalues -- 1.01495 1.01677 1.01845 1.02584 1.02956 Alpha virt. eigenvalues -- 1.03241 1.03986 1.04341 1.04551 1.05025 Alpha virt. eigenvalues -- 1.05574 1.05962 1.06469 1.06997 1.07323 Alpha virt. eigenvalues -- 1.07916 1.08411 1.08942 1.09480 1.09737 Alpha virt. eigenvalues -- 1.10170 1.10645 1.10880 1.11181 1.11818 Alpha virt. eigenvalues -- 1.12420 1.13218 1.14208 1.14322 1.14992 Alpha virt. eigenvalues -- 1.15595 1.16226 1.16375 1.17239 1.17434 Alpha virt. eigenvalues -- 1.17855 1.18099 1.19096 1.19262 1.19440 Alpha virt. eigenvalues -- 1.20290 1.20532 1.21490 1.22046 1.22138 Alpha virt. eigenvalues -- 1.22493 1.23252 1.23697 1.24461 1.24882 Alpha virt. eigenvalues -- 1.25473 1.25876 1.26048 1.26805 1.27404 Alpha virt. eigenvalues -- 1.28108 1.28871 1.29199 1.29965 1.30296 Alpha virt. eigenvalues -- 1.30817 1.31697 1.31993 1.32875 1.33149 Alpha virt. eigenvalues -- 1.33723 1.34305 1.34409 1.35371 1.36010 Alpha virt. eigenvalues -- 1.36502 1.37422 1.38054 1.38401 1.38906 Alpha virt. eigenvalues -- 1.39535 1.40418 1.40585 1.41253 1.41689 Alpha virt. eigenvalues -- 1.42115 1.42755 1.42976 1.43343 1.43837 Alpha virt. eigenvalues -- 1.44170 1.44538 1.44925 1.45413 1.46503 Alpha virt. eigenvalues -- 1.46853 1.47379 1.48347 1.48601 1.49337 Alpha virt. eigenvalues -- 1.49786 1.50362 1.50856 1.51410 1.52089 Alpha virt. eigenvalues -- 1.52491 1.52770 1.53575 1.55094 1.55401 Alpha virt. eigenvalues -- 1.55935 1.56197 1.56754 1.57708 1.58239 Alpha virt. eigenvalues -- 1.59425 1.59735 1.60310 1.61146 1.62311 Alpha virt. eigenvalues -- 1.63089 1.64034 1.65950 1.66293 1.66317 Alpha virt. eigenvalues -- 1.67336 1.67532 1.67761 1.69757 1.70221 Alpha virt. eigenvalues -- 1.70462 1.71706 1.71842 1.72885 1.73337 Alpha virt. eigenvalues -- 1.74976 1.75545 1.76912 1.77024 1.78348 Alpha virt. eigenvalues -- 1.79040 1.79389 1.79818 1.81082 1.81441 Alpha virt. eigenvalues -- 1.82765 1.83563 1.84386 1.84818 1.85677 Alpha virt. eigenvalues -- 1.86569 1.87122 1.87512 1.88133 1.89209 Alpha virt. eigenvalues -- 1.89573 1.89960 1.92067 1.93090 1.94453 Alpha virt. eigenvalues -- 1.95281 1.96193 1.97080 1.97930 1.98754 Alpha virt. eigenvalues -- 1.98969 2.00529 2.00687 2.01776 2.03175 Alpha virt. eigenvalues -- 2.04152 2.04363 2.04967 2.05363 2.06171 Alpha virt. eigenvalues -- 2.06700 2.07528 2.08383 2.08971 2.09951 Alpha virt. eigenvalues -- 2.10381 2.11635 2.13201 2.14648 2.15329 Alpha virt. eigenvalues -- 2.15828 2.17178 2.17284 2.18228 2.19012 Alpha virt. eigenvalues -- 2.19945 2.22515 2.23808 2.24628 2.25641 Alpha virt. eigenvalues -- 2.26922 2.27945 2.28872 2.29711 2.30342 Alpha virt. eigenvalues -- 2.31639 2.33032 2.34219 2.35425 2.35692 Alpha virt. eigenvalues -- 2.36868 2.37789 2.38746 2.39958 2.40343 Alpha virt. eigenvalues -- 2.42215 2.43194 2.44750 2.44981 2.45766 Alpha virt. eigenvalues -- 2.47199 2.48248 2.48391 2.49608 2.51596 Alpha virt. eigenvalues -- 2.52169 2.52755 2.53107 2.54075 2.54852 Alpha virt. eigenvalues -- 2.56349 2.57580 2.59229 2.59821 2.60998 Alpha virt. eigenvalues -- 2.61966 2.63765 2.64799 2.65440 2.66148 Alpha virt. eigenvalues -- 2.67591 2.70047 2.70917 2.72818 2.75059 Alpha virt. eigenvalues -- 2.75523 2.76667 2.79085 2.80269 2.82037 Alpha virt. eigenvalues -- 2.82875 2.83211 2.86312 2.87028 2.87334 Alpha virt. eigenvalues -- 2.87578 2.88228 2.88914 2.89440 2.90373 Alpha virt. eigenvalues -- 2.91403 2.91878 2.92530 2.94194 2.94300 Alpha virt. eigenvalues -- 2.94600 2.94973 2.95382 2.96480 2.96770 Alpha virt. eigenvalues -- 2.99743 2.99871 3.01614 3.02322 3.02605 Alpha virt. eigenvalues -- 3.05535 3.06097 3.07378 3.08322 3.09681 Alpha virt. eigenvalues -- 3.09795 3.10744 3.12314 3.12521 3.13400 Alpha virt. eigenvalues -- 3.13612 3.14532 3.15242 3.16621 3.16869 Alpha virt. eigenvalues -- 3.17102 3.18106 3.19978 3.21137 3.22561 Alpha virt. eigenvalues -- 3.23225 3.24031 3.25829 3.26026 3.26895 Alpha virt. eigenvalues -- 3.27612 3.28563 3.29010 3.29941 3.30336 Alpha virt. eigenvalues -- 3.31365 3.31957 3.32536 3.33566 3.34253 Alpha virt. eigenvalues -- 3.34773 3.35103 3.35774 3.36919 3.38205 Alpha virt. eigenvalues -- 3.38842 3.38890 3.39533 3.40044 3.40774 Alpha virt. eigenvalues -- 3.41262 3.41543 3.42278 3.42725 3.43567 Alpha virt. eigenvalues -- 3.43981 3.44306 3.45160 3.45910 3.46564 Alpha virt. eigenvalues -- 3.46810 3.47060 3.47615 3.48129 3.48724 Alpha virt. eigenvalues -- 3.49242 3.50700 3.51216 3.51496 3.52535 Alpha virt. eigenvalues -- 3.52827 3.53511 3.54853 3.55239 3.55792 Alpha virt. eigenvalues -- 3.56999 3.57218 3.57760 3.58206 3.58465 Alpha virt. eigenvalues -- 3.59534 3.59652 3.60352 3.60530 3.60668 Alpha virt. eigenvalues -- 3.62111 3.62702 3.63224 3.63593 3.64236 Alpha virt. eigenvalues -- 3.64618 3.64887 3.65169 3.66592 3.66804 Alpha virt. eigenvalues -- 3.67490 3.67971 3.68313 3.68909 3.69585 Alpha virt. eigenvalues -- 3.70451 3.70776 3.70848 3.71385 3.73018 Alpha virt. eigenvalues -- 3.73206 3.74537 3.75408 3.75798 3.76634 Alpha virt. eigenvalues -- 3.76777 3.77595 3.78240 3.79002 3.79888 Alpha virt. eigenvalues -- 3.80479 3.81536 3.82639 3.82831 3.84039 Alpha virt. eigenvalues -- 3.84521 3.85917 3.86567 3.86787 3.87524 Alpha virt. eigenvalues -- 3.88268 3.88525 3.90475 3.90922 3.91855 Alpha virt. eigenvalues -- 3.92092 3.93557 3.96122 3.96294 3.97272 Alpha virt. eigenvalues -- 3.99515 4.00333 4.00686 4.01513 4.03115 Alpha virt. eigenvalues -- 4.03934 4.04767 4.06360 4.06527 4.06879 Alpha virt. eigenvalues -- 4.07146 4.07380 4.08355 4.09524 4.10617 Alpha virt. eigenvalues -- 4.11518 4.12844 4.14985 4.15485 4.15809 Alpha virt. eigenvalues -- 4.18177 4.19018 4.19547 4.20768 4.22384 Alpha virt. eigenvalues -- 4.24139 4.24701 4.28573 4.31164 4.31745 Alpha virt. eigenvalues -- 4.35214 4.38236 4.39651 4.42944 4.48689 Alpha virt. eigenvalues -- 4.49700 4.51057 4.53812 4.56249 4.57915 Alpha virt. eigenvalues -- 4.62962 4.67364 4.68276 4.73498 4.79586 Alpha virt. eigenvalues -- 4.80511 4.81064 4.81127 4.83160 4.86368 Alpha virt. eigenvalues -- 4.88112 4.95181 4.97970 5.00850 5.02277 Alpha virt. eigenvalues -- 5.04539 5.04858 5.07144 5.09726 5.10581 Alpha virt. eigenvalues -- 5.11448 5.11713 5.14516 5.16389 5.18671 Alpha virt. eigenvalues -- 5.20346 5.21478 5.25342 5.27602 5.28342 Alpha virt. eigenvalues -- 5.30801 5.33719 5.35875 5.40225 5.46014 Alpha virt. eigenvalues -- 5.51769 5.52660 5.58718 5.62293 5.66684 Alpha virt. eigenvalues -- 5.76040 5.78253 5.93679 5.95007 6.35911 Alpha virt. eigenvalues -- 6.43276 6.50461 6.61702 6.75363 6.82390 Alpha virt. eigenvalues -- 6.98954 7.10690 7.15474 7.27602 7.51200 Alpha virt. eigenvalues -- 8.15437 8.25568 8.26316 8.27012 8.29218 Alpha virt. eigenvalues -- 8.29876 8.34647 8.35333 8.35830 8.37126 Alpha virt. eigenvalues -- 8.39746 8.40934 8.41923 8.42527 8.43343 Alpha virt. eigenvalues -- 8.46301 8.48709 8.49155 8.49925 8.51120 Alpha virt. eigenvalues -- 8.51748 8.52389 8.52808 8.54370 8.55116 Alpha virt. eigenvalues -- 8.56218 8.57366 8.57845 8.59267 8.61465 Alpha virt. eigenvalues -- 8.65738 8.66338 8.67130 8.69010 8.69430 Alpha virt. eigenvalues -- 8.70584 8.70791 8.73139 8.75326 8.75952 Alpha virt. eigenvalues -- 8.76600 8.77852 8.78418 8.80070 8.83231 Alpha virt. eigenvalues -- 8.84078 8.85446 8.87413 8.89508 8.90274 Alpha virt. eigenvalues -- 8.94081 8.97231 9.07523 9.14324 9.18009 Alpha virt. eigenvalues -- 9.20498 9.24435 9.27414 9.49568 9.57365 Alpha virt. eigenvalues -- 9.75157 9.79645 17.34591 17.74046 17.85209 Alpha virt. eigenvalues -- 23.71100 23.72064 23.86430 23.89971 23.97696 Alpha virt. eigenvalues -- 24.00402 24.02236 24.02746 24.03363 24.05638 Alpha virt. eigenvalues -- 24.06644 24.07275 24.08990 24.10238 24.13800 Alpha virt. eigenvalues -- 24.16957 24.17498 24.19724 24.19970 24.24578 Alpha virt. eigenvalues -- 24.26243 24.28332 35.61006 35.61905 35.72798 Alpha virt. eigenvalues -- 35.75241 35.88567 50.17087 66.86566 66.90389 Alpha virt. eigenvalues -- 189.37662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.484635 -0.006396 0.000005 0.018255 -0.012606 -0.005929 2 F -0.006396 9.270846 0.000167 -0.003447 0.000158 -0.001734 3 F 0.000005 0.000167 9.348300 0.002733 0.000591 0.000083 4 O 0.018255 -0.003447 0.002733 8.375590 0.032560 -0.009699 5 N -0.012606 0.000158 0.000591 0.032560 6.730703 -0.222981 6 N -0.005929 -0.001734 0.000083 -0.009699 -0.222981 7.400967 7 N 0.000294 -0.000042 0.000712 -0.004608 0.038576 -0.030367 8 N -0.158136 -0.000004 -0.000023 0.020318 -0.012484 0.006849 9 N 0.000049 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004594 -0.002216 0.000816 0.013811 -0.009625 0.264518 11 C -0.008426 -0.009232 -0.009439 -0.024758 0.358442 -0.128694 12 C 0.186878 -0.073386 -0.000334 -0.106146 -0.502463 0.046110 13 C 0.068890 -0.156700 -0.030636 0.246044 -0.022211 -0.062172 14 C 0.210795 -0.018883 0.002282 -0.089682 0.002781 -0.010875 15 C -0.047737 -0.029391 -0.003685 0.105667 -0.002606 -0.001505 16 C -1.362099 0.032842 0.000081 -0.008387 0.020133 0.005697 17 C -2.802249 -0.001298 -0.000002 -0.044662 -0.001480 0.019639 18 C 2.396356 0.004002 0.000007 -0.029510 0.001431 -0.013979 19 C -0.014927 -0.000000 -0.000000 -0.000107 -0.000142 0.000193 20 C 0.280209 -0.000058 -0.000002 0.013256 -0.000902 0.000814 21 C -0.224640 -0.000011 -0.000000 0.001389 -0.001214 0.002437 22 C -0.014227 -0.000001 -0.000000 0.002901 -0.000329 0.000261 23 C -0.037198 -0.000001 0.000000 0.001068 -0.000633 0.000705 24 C -0.051240 -0.000003 0.000002 -0.006671 0.001575 -0.001025 25 C 0.273562 0.000042 -0.000002 0.014312 0.001645 -0.006565 26 C -0.026512 -0.012109 -0.069954 -0.042978 0.074065 0.045033 27 C 0.037700 0.031767 -0.028042 -0.055954 0.148956 0.024444 28 C 0.018295 0.005406 0.287080 0.067939 0.031716 -0.007859 29 C -0.005322 0.082559 -0.182186 0.029174 0.029799 0.009069 30 C -0.025000 0.042393 0.028678 -0.012542 0.031680 -0.010895 31 C -0.090712 0.170109 0.023454 -0.043646 0.092058 -0.004778 32 H 0.000348 -0.000063 -0.000012 0.001200 0.011087 -0.028253 33 H -0.000432 0.003308 -0.000963 -0.000988 -0.039735 0.005109 34 H -0.004522 -0.002039 0.000734 0.098426 -0.070732 0.082257 35 H -0.151859 0.018813 0.000143 -0.015896 0.000676 -0.006167 36 H -0.193728 -0.000026 -0.000000 -0.000294 -0.000631 0.000540 37 H 0.010590 0.000002 0.000000 -0.000090 0.000152 -0.000141 38 H 0.000547 -0.000000 0.000000 0.000025 0.000004 0.000005 39 H 0.000186 0.000000 -0.000000 -0.000111 -0.000046 0.000253 40 H 0.004125 0.000038 -0.000013 0.001002 0.003515 -0.007001 41 H 0.000171 -0.001606 -0.022360 -0.000923 0.013273 -0.014433 42 H 0.000036 -0.001608 -0.012814 -0.000398 -0.000010 -0.000153 43 H 0.000929 -0.023274 -0.001579 0.000148 -0.001544 0.000222 44 H 0.003355 0.001493 -0.000133 0.001024 0.023721 -0.020582 45 H -0.075701 -0.002384 0.000049 0.000173 -0.087899 0.044222 46 H -0.011603 -0.001391 0.000761 -0.013792 -0.001518 0.001082 47 H 0.008800 0.000977 -0.000198 0.000893 -0.000099 0.000417 48 H 0.006447 0.002938 -0.001209 0.002771 0.000656 -0.001816 7 8 9 10 11 12 1 S 0.000294 -0.158136 0.000049 0.004594 -0.008426 0.186878 2 F -0.000042 -0.000004 0.000000 -0.002216 -0.009232 -0.073386 3 F 0.000712 -0.000023 0.000000 0.000816 -0.009439 -0.000334 4 O -0.004608 0.020318 -0.000000 0.013811 -0.024758 -0.106146 5 N 0.038576 -0.012484 0.000000 -0.009625 0.358442 -0.502463 6 N -0.030367 0.006849 -0.000000 0.264518 -0.128694 0.046110 7 N 6.990990 -0.000290 0.000000 0.286476 0.118966 0.071872 8 N -0.000290 7.078309 0.000016 0.001318 0.001001 0.164817 9 N 0.000000 0.000016 6.964443 0.000000 -0.000000 -0.000002 10 C 0.286476 0.001318 0.000000 4.965679 -0.186326 -0.062653 11 C 0.118966 0.001001 -0.000000 -0.186326 5.973503 -0.964807 12 C 0.071872 0.164817 -0.000002 -0.062653 -0.964807 11.691595 13 C 0.005397 -0.012818 -0.000004 0.000240 0.176315 -1.628928 14 C 0.009920 -0.286460 0.000018 -0.020194 -0.056416 0.527076 15 C 0.001194 0.071329 0.000000 0.002812 -0.023980 -0.107137 16 C 0.003579 0.489559 -0.000128 -0.011101 0.012212 -0.045702 17 C -0.000653 0.088319 -0.000054 -0.003785 0.008506 -0.068898 18 C 0.000826 -0.218819 -0.003370 0.002766 -0.015615 -0.134710 19 C -0.000002 0.000265 -0.192367 -0.000115 0.000059 0.000982 20 C 0.000093 -0.200233 0.023069 -0.000634 -0.000660 0.009578 21 C -0.000050 -0.073950 0.001724 -0.000513 0.000231 -0.008736 22 C -0.000002 -0.024289 -0.042857 -0.000020 0.000047 0.002336 23 C -0.000006 0.018473 0.556001 -0.000156 0.000093 0.004171 24 C -0.000047 0.056151 -0.022899 -0.000479 0.001292 -0.001621 25 C 0.000007 0.121506 0.004905 0.001882 -0.000123 0.021081 26 C -0.018944 0.032129 -0.000002 0.037385 0.197958 -1.376656 27 C -0.012198 -0.015020 0.000000 0.024705 0.022111 -1.057226 28 C 0.018273 -0.002394 0.000000 0.015990 -0.126218 0.247935 29 C -0.008193 0.000749 -0.000000 0.000242 0.062207 -0.235652 30 C 0.001680 -0.003727 0.000000 -0.003007 -0.010266 -0.379529 31 C -0.006460 0.003723 -0.000000 -0.005104 0.017190 -0.671873 32 H -0.020149 0.000160 0.000000 0.407827 -0.024887 0.041378 33 H -0.005303 -0.000205 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0.003355 -0.075701 -0.011603 0.008800 0.006447 2 F -0.023274 0.001493 -0.002384 -0.001391 0.000977 0.002938 3 F -0.001579 -0.000133 0.000049 0.000761 -0.000198 -0.001209 4 O 0.000148 0.001024 0.000173 -0.013792 0.000893 0.002771 5 N -0.001544 0.023721 -0.087899 -0.001518 -0.000099 0.000656 6 N 0.000222 -0.020582 0.044222 0.001082 0.000417 -0.001816 7 N 0.000159 -0.004068 0.003337 -0.000071 0.000046 0.000211 8 N -0.000087 0.013406 -0.035996 -0.008285 0.010214 0.004752 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000118 0.003309 -0.027860 -0.001194 0.000328 0.000689 11 C 0.000642 0.040226 0.019648 0.003761 -0.000671 -0.006927 12 C 0.005864 0.411560 0.222630 -0.007428 -0.024242 0.017498 13 C 0.011853 -0.115514 -0.056577 -0.009239 -0.012937 -0.000780 14 C -0.001462 0.019908 0.077938 0.025899 -0.075971 -0.108181 15 C 0.003877 0.006596 -0.077785 0.301892 0.505926 0.483972 16 C -0.002611 -0.014774 0.201857 0.036173 0.008693 -0.064554 17 C -0.000034 -0.008582 0.053052 -0.002166 0.012086 -0.012291 18 C -0.000509 0.002701 -0.087153 -0.020211 -0.037164 0.005753 19 C 0.000000 0.000043 0.001616 0.000165 -0.000038 -0.000018 20 C -0.000013 -0.000511 0.001408 -0.001942 -0.003138 0.002076 21 C -0.000012 -0.000888 0.000835 0.002352 -0.002172 0.000006 22 C -0.000000 -0.000151 -0.001806 0.000507 -0.000223 0.000084 23 C 0.000001 -0.000044 0.004782 0.001247 -0.000366 -0.000160 24 C 0.000006 0.000295 0.007250 0.000652 0.001445 -0.001331 25 C 0.000024 0.000072 -0.003974 0.006111 0.001531 -0.001466 26 C -0.006046 0.018693 -0.069989 0.030887 0.015586 0.005866 27 C 0.005799 -0.013539 0.014771 0.012375 -0.006181 0.022613 28 C -0.013857 -0.003739 0.003170 -0.006620 -0.008502 -0.000679 29 C -0.105035 0.007481 -0.001006 -0.001867 0.002645 0.006354 30 C 0.394095 0.024819 -0.004117 0.002039 0.003708 0.012153 31 C 0.001399 0.015979 -0.021054 -0.003287 0.013125 0.038818 32 H -0.000031 0.001700 -0.004690 -0.000108 0.000020 0.000022 33 H -0.000359 -0.020603 0.018075 0.000182 -0.000287 -0.000449 34 H 0.000149 -0.009483 0.027125 0.010795 -0.000897 -0.004788 35 H -0.005989 -0.031840 0.020158 0.006365 -0.036214 -0.016268 36 H -0.000003 -0.000945 -0.001344 -0.000750 0.001191 -0.000437 37 H -0.000000 0.000216 0.000815 0.000415 -0.000368 0.000016 38 H 0.000000 -0.000008 -0.000175 -0.000042 0.000034 0.000000 39 H -0.000000 -0.000008 -0.000012 0.000224 -0.000036 -0.000018 40 H 0.000000 0.001026 -0.004356 -0.006588 0.001828 0.000951 41 H 0.001627 0.001492 -0.006041 -0.001954 0.000110 -0.000065 42 H 0.004409 -0.000015 -0.000256 -0.000189 0.000099 -0.000517 43 H 0.664450 -0.002540 0.000730 0.000305 0.000204 -0.001675 44 H -0.002540 0.732289 -0.106689 -0.003487 0.001787 0.003549 45 H 0.000730 -0.106689 0.819890 0.010184 -0.006057 -0.006500 46 H 0.000305 -0.003487 0.010184 0.653928 -0.022971 -0.035155 47 H 0.000204 0.001787 -0.006057 -0.022971 0.610479 -0.004061 48 H -0.001675 0.003549 -0.006500 -0.035155 -0.004061 0.619013 Mulliken charges: 1 1 S -0.684849 2 F -0.320555 3 F -0.333090 4 O -0.535389 5 N 0.341938 6 N -0.363320 7 N -0.441878 8 N -0.165269 9 N -0.286118 10 C 0.320883 11 C 0.249581 12 C -0.395679 13 C 0.037904 14 C -0.026570 15 C -0.338287 16 C 1.053788 17 C 0.668479 18 C -0.235633 19 C -0.666970 20 C 0.685250 21 C -0.135929 22 C -0.285567 23 C 0.900878 24 C -0.441161 25 C -0.021776 26 C 0.428859 27 C -0.233468 28 C -0.037863 29 C 0.108805 30 C -0.264871 31 C 0.194032 32 H 0.016836 33 H 0.043181 34 H 0.495383 35 H 0.067506 36 H 0.024572 37 H 0.011503 38 H 0.063390 39 H 0.075638 40 H -0.026131 41 H 0.031665 42 H 0.066987 43 H 0.069886 44 H 0.021402 45 H 0.135715 46 H 0.053555 47 H 0.040624 48 H 0.032136 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.684849 2 F -0.320555 3 F -0.333090 4 O -0.040006 5 N 0.341938 6 N -0.363320 7 N -0.441878 8 N -0.165269 9 N -0.286118 10 C 0.337719 11 C 0.292762 12 C -0.238562 13 C 0.037904 14 C 0.040936 15 C -0.211973 16 C 1.053788 17 C 0.693051 18 C -0.235633 19 C -0.666970 20 C 0.685250 21 C -0.124426 22 C -0.222178 23 C 0.900878 24 C -0.365523 25 C -0.047907 26 C 0.428859 27 C -0.201803 28 C -0.037863 29 C 0.175792 30 C -0.194985 31 C 0.194032 Electronic spatial extent (au): = 100265.0581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4353 Y= 0.8209 Z= -3.0936 Tot= 11.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.4440 YY= -200.8163 ZZ= -236.7898 XY= -91.9677 XZ= -85.6170 YZ= -3.2440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9061 YY= 13.5337 ZZ= -22.4398 XY= -91.9677 XZ= -85.6170 YZ= -3.2440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -307.1295 YYY= -5260.7828 ZZZ= -3976.4645 XYY= -958.5740 XXY= -1708.1520 XXZ= -1229.2025 XZZ= -971.1945 YZZ= -1547.1366 YYZ= -1199.2976 XYZ= -516.8431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.7522 YYYY= -97135.2563 ZZZZ= -60196.3381 XXXY= -2208.3236 XXXZ= -2820.1018 YYYX= -11326.2897 YYYZ= -27542.3800 ZZZX= -12170.2714 ZZZY= -23897.0473 XXYY= -16455.6350 XXZZ= -11053.8624 YYZZ= -21816.8789 XXYZ= -8467.2518 YYXZ= -4607.6557 ZZXY= -5065.7810 N-N= 3.100944392055D+03 E-N=-1.041001447286D+04 KE= 1.789617606003D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\07-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chlorobenzene)\\Isavuconazole_GALJUC_211 3413_opt_chlorobenzene_UV\\0,1\S,0,-2.937192,8.067979,6.756591\F,0,-1. 998334,10.80361,2.729117\F,0,2.417754,9.285862,-0.062727\O,0,1.112125, 8.453394,4.483665\N,0,1.109598,11.291861,5.060631\N,0,2.112045,11.1069 31,5.961455\N,0,2.637544,12.778001,4.533067\N,0,-0.481095,7.374061,6.5 18483\N,0,3.725879,4.042438,11.962237\C,0,3.000929,12.016657,5.602308\ C,0,1.445432,12.294286,4.222221\C,0,-0.0971,10.478363,5.098263\C,0,-0. 039433,9.218679,4.175956\C,0,-1.341543,8.360993,4.402351\C,0,-1.398278 ,7.12809,3.477316\C,0,-1.452061,7.920021,5.843067\C,0,-2.153807,7.3400 65,8.110036\C,0,-0.849595,7.041047,7.81072\C,0,2.956421,4.55065,11.264 124\C,0,0.130813,6.407831,8.710157\C,0,-0.113586,6.293354,10.088904\C, 0,0.806059,5.685104,10.928326\C,0,2.004737,5.1776,10.40241\C,0,2.26393 2,5.291101,9.028898\C,0,1.335206,5.900331,8.197478\C,0,0.084109,9.6401 47,2.707312\C,0,1.205638,9.269782,1.958008\C,0,1.31325,9.663665,0.6353 04\C,0,0.349427,10.422449,-0.006109\C,0,-0.772933,10.799794,0.726277\C ,0,-0.879507,10.406812,2.049503\H,0,3.934708,12.138846,6.12997\H,0,0.8 04945,12.637235,3.424974\H,0,0.938582,7.990421,5.32465\H,0,-2.199267,8 .997842,4.181539\H,0,-2.697221,7.165217,9.024497\H,0,-1.024149,6.69254 7,10.51756\H,0,0.605617,5.606292,11.989362\H,0,3.187541,4.901387,8.619 588\H,0,1.538135,5.980192,7.138153\H,0,1.983894,8.676193,2.415133\H,0, 0.471127,10.709434,-1.042387\H,0,-1.561841,11.392656,0.281386\H,0,-0.9 45211,11.107247,4.830586\H,0,-0.218136,10.16172,6.132588\H,0,-0.536297 ,6.479714,3.640331\H,0,-2.305038,6.553851,3.677361\H,0,-1.41318,7.4312 57,2.429319\\Version=ES64L-G16RevA.03\HF=-1795.8681335\RMSD=3.248e-09\ PG=C01 [X(C22H17F2N5O1S1)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 1 days 5 hours 42 minutes 0.2 seconds. Elapsed time: 0 days 7 hours 26 minutes 11.4 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 19:12:38 2024.