Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-6917.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= 6919. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_APF_opt_methanol_UV.chk ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=methan ol) ---------------------------------------------------------------------- 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=3,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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 -2.96547 7.97939 6.69912 F -1.99359 10.81706 2.79006 F 2.39108 9.34564 -0.0417 O 1.0838 8.42831 4.48029 N 1.11096 11.21435 5.09083 N 2.12522 10.94105 5.93961 N 2.68178 12.65052 4.56585 N -0.48928 7.38011 6.49228 N 3.76623 4.19993 11.97247 C 3.03972 11.82707 5.58491 C 1.46032 12.23118 4.28156 C -0.10973 10.43902 5.11407 C -0.05323 9.19632 4.18244 C -1.3525 8.34442 4.37958 C -1.36961 7.11928 3.45585 C -1.47525 7.89561 5.81016 C -2.18364 7.27765 8.05423 C -0.864 7.03044 7.77214 C 2.98116 4.68199 11.2623 C 0.12367 6.43377 8.68194 C -0.11054 6.36305 10.06367 C 0.82006 5.78722 10.91289 C 2.01635 5.27384 10.39 C 2.26594 5.3458 9.01236 C 1.32553 5.92103 8.17199 C 0.07167 9.64602 2.73061 C 1.18821 9.285 1.97446 C 1.3028 9.70972 0.65945 C 0.33885 10.49338 0.04409 C -0.77969 10.86066 0.78568 C -0.89215 10.43613 2.09993 H 3.99709 11.88401 6.0857 H 0.80272 12.63158 3.52267 H 0.89881 7.98088 5.32998 H -2.2109 8.97928 4.14389 H -2.73383 7.07 8.9608 H -1.02063 6.77648 10.48565 H 0.63089 5.73999 11.97986 H 3.19091 4.94877 8.60796 H 1.51404 5.96988 7.10543 H 1.96092 8.67231 2.42153 H 0.46193 10.80643 -0.98657 H -1.56628 11.47187 0.35711 H -0.94165 11.08792 4.83598 H -0.25192 10.11514 6.14643 H -0.48982 6.49703 3.63549 H -2.26491 6.51924 3.63749 H -1.37136 7.42725 2.40745 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965471 7.979388 6.699118 2 9 0 -1.993586 10.817060 2.790059 3 9 0 2.391078 9.345644 -0.041700 4 8 0 1.083795 8.428311 4.480285 5 7 0 1.110955 11.214348 5.090828 6 7 0 2.125217 10.941051 5.939610 7 7 0 2.681782 12.650524 4.565855 8 7 0 -0.489284 7.380110 6.492278 9 7 0 3.766234 4.199928 11.972470 10 6 0 3.039715 11.827070 5.584909 11 6 0 1.460315 12.231182 4.281564 12 6 0 -0.109731 10.439017 5.114066 13 6 0 -0.053227 9.196319 4.182439 14 6 0 -1.352499 8.344419 4.379584 15 6 0 -1.369607 7.119275 3.455853 16 6 0 -1.475248 7.895612 5.810158 17 6 0 -2.183637 7.277654 8.054228 18 6 0 -0.864003 7.030442 7.772138 19 6 0 2.981163 4.681986 11.262305 20 6 0 0.123673 6.433771 8.681939 21 6 0 -0.110543 6.363050 10.063673 22 6 0 0.820055 5.787223 10.912890 23 6 0 2.016353 5.273843 10.389999 24 6 0 2.265938 5.345796 9.012363 25 6 0 1.325527 5.921030 8.171987 26 6 0 0.071674 9.646019 2.730612 27 6 0 1.188208 9.284995 1.974455 28 6 0 1.302798 9.709724 0.659452 29 6 0 0.338854 10.493382 0.044094 30 6 0 -0.779689 10.860659 0.785681 31 6 0 -0.892153 10.436134 2.099933 32 1 0 3.997090 11.884009 6.085696 33 1 0 0.802717 12.631581 3.522667 34 1 0 0.898809 7.980883 5.329979 35 1 0 -2.210900 8.979282 4.143885 36 1 0 -2.733832 7.069997 8.960796 37 1 0 -1.020630 6.776482 10.485653 38 1 0 0.630887 5.739987 11.979863 39 1 0 3.190909 4.948771 8.607955 40 1 0 1.514037 5.969878 7.105428 41 1 0 1.960921 8.672306 2.421530 42 1 0 0.461933 10.806428 -0.986570 43 1 0 -1.566283 11.471868 0.357106 44 1 0 -0.941652 11.087917 4.835976 45 1 0 -0.251920 10.115138 6.146431 46 1 0 -0.489823 6.497031 3.635494 47 1 0 -2.264912 6.519240 3.637492 48 1 0 -1.371362 7.427248 2.407451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927239 0.000000 3 F 8.717677 5.423025 0.000000 4 O 4.639106 4.246559 4.795710 0.000000 5 N 5.446908 3.884527 5.610135 2.852280 0.000000 6 N 5.938300 5.186481 6.196134 3.086754 1.350500 7 N 7.632941 5.326735 5.677702 4.515304 2.192190 8 N 2.556055 5.270861 7.406259 2.760692 4.384770 9 N 9.349247 12.699553 13.141907 9.011523 10.178880 10 C 7.218613 5.845120 6.183602 4.073988 2.083185 11 C 6.596204 4.019174 5.280460 3.826628 1.345701 12 C 4.088694 3.015433 5.833647 2.422627 1.446289 13 C 4.036801 2.886263 4.882650 1.404054 2.500586 14 C 2.848713 3.008577 5.879164 2.439817 3.848502 15 C 3.715554 3.808707 5.597530 2.963481 5.059244 16 C 1.737249 4.233737 7.162075 2.932752 4.268476 17 C 1.714648 6.346258 9.526209 4.977268 5.927363 18 C 2.543234 6.358895 8.775635 4.072377 5.347425 19 C 8.188894 11.583014 12.242485 7.976889 9.179137 20 C 3.982879 7.642660 9.472170 4.749097 6.060092 21 C 4.699297 8.734387 10.829245 6.071735 7.053817 22 C 6.073851 9.959730 11.624694 6.958686 7.964591 23 C 6.764699 10.225750 11.204478 6.763509 8.011901 24 C 6.297186 9.316402 9.899015 5.607057 7.152085 25 C 4.981852 7.997048 8.962591 4.469178 6.128523 26 C 5.267917 2.374904 3.627061 2.359779 3.018341 27 C 6.424959 3.624396 2.348501 2.650282 3.666081 28 C 7.595377 4.078214 1.344813 4.035932 4.683779 29 C 7.843983 3.617370 2.352931 4.949671 5.156109 30 C 6.931674 2.343710 3.610207 4.799895 4.715286 31 C 5.611306 1.354449 4.068829 3.688062 3.682867 32 H 8.006223 6.920101 6.824042 4.796507 3.125377 33 H 6.777314 3.412992 5.101469 4.320129 2.136045 34 H 4.099659 4.781322 5.739719 0.977953 3.249230 35 H 2.845765 2.292924 6.231496 3.357343 4.114236 36 H 2.448640 7.257165 10.606046 6.041049 6.850889 37 H 4.423487 8.746147 11.360700 6.574313 7.303591 38 H 6.770153 10.822062 12.673477 7.979717 8.812372 39 H 7.122451 9.755189 9.735952 5.795238 7.480230 40 H 4.926379 7.377059 7.952763 3.622206 5.632544 41 H 6.561039 4.513747 2.589579 2.251079 3.782799 42 H 8.877446 4.504732 2.597743 5.994052 6.125553 43 H 7.374026 2.555508 4.510053 5.769468 5.444451 44 H 4.150915 2.316399 6.159085 3.361913 2.072228 45 H 3.497177 3.845950 6.772778 2.721316 2.044502 46 H 4.208564 4.651743 5.471375 2.630549 5.189756 47 H 3.463577 4.388965 6.572918 3.945718 5.962609 48 H 4.611339 3.467618 4.882063 3.365496 5.263510 6 7 8 9 10 6 N 0.000000 7 N 2.262579 0.000000 8 N 4.452118 6.445466 0.000000 9 N 9.194078 11.289223 7.632529 0.000000 10 C 1.321798 1.358184 5.749140 9.975072 0.000000 11 C 2.203554 1.322366 5.676363 11.356423 2.087228 12 C 2.434862 3.603310 3.376454 10.049231 3.473816 13 C 3.298084 4.422535 2.970542 10.011832 4.295819 14 C 4.612016 5.903614 2.477601 10.051376 5.733516 15 C 5.743589 6.945543 3.172204 10.364951 6.792520 16 C 4.717500 6.437265 1.305050 8.894116 5.990992 17 C 6.038072 8.044177 2.306733 7.760540 7.353783 18 C 5.252281 7.378222 1.378667 6.862484 6.559773 19 C 8.260728 10.412957 6.486681 1.163207 9.126252 20 C 5.642882 7.882518 2.462903 5.393134 6.868957 21 C 6.554740 8.806555 3.732656 4.832391 7.735565 22 C 7.280035 9.531830 4.877855 3.510297 8.354282 23 C 7.206598 9.422254 5.089873 2.592217 8.190296 24 C 6.385021 8.561741 4.252118 3.510860 7.372454 25 C 5.551903 7.754335 2.871215 4.833520 6.671785 26 C 4.023905 4.382674 4.427093 11.345555 4.659749 27 C 4.398063 4.502544 5.182016 11.509319 4.788069 28 C 5.483850 5.080343 6.531502 12.822275 5.635615 29 C 6.176456 5.530723 7.208145 13.915482 6.306664 30 C 5.916750 5.429099 6.690576 13.790395 6.209218 31 C 4.909438 4.874147 5.366030 12.572105 5.435011 32 H 2.101052 2.151162 6.370084 9.682588 1.081941 33 H 3.232416 2.149299 6.169749 12.299365 3.147100 34 H 3.261644 5.056523 1.907530 8.163359 4.409265 35 H 5.086755 6.131428 3.322087 10.947835 6.144543 36 H 6.908182 8.932338 3.350783 7.717405 8.207326 37 H 6.921452 9.124485 4.073541 5.635896 8.124785 38 H 8.109793 10.340658 5.835955 3.493170 9.151528 39 H 6.645539 8.712909 4.891965 3.494528 7.514830 40 H 5.142493 7.241829 2.525471 5.647408 6.240703 41 H 4.189401 4.576460 4.923846 10.699616 4.596009 42 H 7.124367 6.257623 8.281162 14.916466 7.132391 43 H 6.713664 6.094986 7.452701 14.704881 6.976483 44 H 3.262708 3.955247 4.086050 10.978986 4.118074 45 H 2.525012 4.187244 2.767007 9.223774 3.752450 46 H 5.647716 6.984993 2.990158 9.638250 6.683350 47 H 6.642695 7.932483 3.470411 10.546364 7.752713 48 H 6.086791 6.954804 4.179246 11.326962 6.993731 11 12 13 14 15 11 C 0.000000 12 C 2.523878 0.000000 13 C 3.392791 1.554162 0.000000 14 C 4.798797 2.543870 1.566112 0.000000 15 C 5.901004 3.918883 2.564156 1.534454 0.000000 16 C 5.454475 2.969527 2.522588 1.504339 2.481252 17 C 7.214487 4.789557 4.817746 3.915583 4.672556 18 C 6.680887 4.387785 4.270166 3.670775 4.346705 19 C 10.393945 8.972061 8.928114 8.919971 9.263383 20 C 7.399992 5.369003 5.282846 4.933550 5.478300 21 C 8.386617 6.411873 6.528370 6.146312 6.769077 22 C 9.268712 7.491999 7.594967 7.344612 7.885200 23 C 9.275059 7.683406 7.629075 7.543387 7.934275 24 C 8.392737 6.839695 6.597971 6.599050 6.872934 25 C 7.414282 5.641193 5.342750 5.237075 5.562505 26 C 3.319163 2.518453 1.525002 2.538019 2.997949 27 C 3.751908 3.587976 2.534604 3.622778 3.664328 28 C 4.416136 4.729767 3.809702 4.770120 4.655323 29 C 4.715270 5.090069 4.354538 5.125933 5.093480 30 C 4.372316 4.400175 3.851719 4.424445 4.634196 31 C 3.676386 3.114031 2.564716 3.127938 3.614974 32 H 3.132196 4.460723 5.220262 6.637591 7.643311 33 H 1.081055 2.858750 3.601245 4.874323 5.925283 34 H 4.413559 2.665745 1.923670 2.470586 3.066012 35 H 4.906285 2.736236 2.168904 1.093370 2.154249 36 H 8.131661 5.747481 5.877039 4.951741 5.671678 37 H 8.625518 6.564895 6.820703 6.312895 7.046799 38 H 10.103830 8.352758 8.556522 8.275332 8.863586 39 H 8.645584 7.296868 6.939112 7.074751 7.214815 40 H 6.868844 5.155128 4.627105 4.613643 4.791233 41 H 4.046719 3.828657 2.726203 3.862672 3.817610 42 H 5.547966 6.138367 5.438428 6.176509 6.056794 43 H 5.013803 5.081043 4.701131 5.099703 5.346586 44 H 2.717328 1.091099 2.189647 2.811382 4.223506 45 H 3.299564 1.091280 2.177377 2.732850 4.178951 46 H 6.091053 4.227280 2.788534 2.170420 1.092464 47 H 6.849703 4.710597 3.515006 2.171285 1.092980 48 H 5.882897 4.241253 2.831550 2.175056 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433010 0.000000 18 C 2.229687 1.371905 0.000000 19 C 7.740342 6.610931 5.699282 0.000000 20 C 3.597312 2.535713 1.469441 4.229928 0.000000 21 C 4.722664 3.028546 2.502848 3.717706 1.403228 22 C 5.979264 4.406302 3.774383 2.452351 2.424895 23 C 6.327708 5.206823 4.270279 1.429010 2.800918 24 C 5.545462 4.944574 3.764667 2.452433 2.425318 25 C 4.161917 3.764110 2.486909 3.718390 1.402643 26 C 3.865294 6.247917 5.756190 10.290604 6.763101 27 C 4.872063 7.236187 6.550397 10.519816 7.365667 28 C 6.126852 8.529531 7.903409 11.853926 8.745427 29 C 6.579276 8.992559 8.553449 12.907454 9.546681 30 C 5.875430 8.224401 7.967952 12.731051 9.097488 31 C 4.534316 6.862766 6.616150 11.491817 7.770046 32 H 6.777147 7.955816 7.073290 8.927403 7.172791 33 H 5.731592 7.623509 7.225560 11.306798 8.092715 34 H 2.423632 4.173432 3.158320 7.100099 3.772271 35 H 2.119432 4.264629 4.333166 9.802866 5.702963 36 H 3.491732 1.080602 2.216017 6.607625 2.940728 37 H 4.829015 2.741457 2.729870 4.583061 2.163392 38 H 6.866424 5.069179 4.648109 2.675454 3.408065 39 H 6.187452 5.883541 4.634032 2.675956 3.408612 40 H 3.784442 4.035256 2.687819 4.592467 2.152602 41 H 4.888078 7.130898 6.269364 9.753094 6.897771 42 H 7.643365 10.059191 9.629701 13.924448 10.616714 43 H 6.521784 8.787391 8.671918 13.627367 9.876296 44 H 3.380025 5.139823 5.009010 9.885451 6.130858 45 H 2.556542 3.927154 3.540186 8.132904 4.485792 46 H 2.766994 4.796206 4.187644 8.573819 5.083993 47 H 2.690436 4.482115 4.395358 9.435814 5.582033 48 H 3.436360 5.706861 5.403215 10.241551 6.526203 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411752 1.402891 0.000000 24 C 2.790649 2.428464 1.401910 0.000000 25 C 2.415813 2.790333 2.411570 1.386181 0.000000 26 C 8.036471 9.077448 9.031274 7.922570 6.712395 27 C 8.698274 9.605497 9.359303 8.137010 7.052980 28 C 10.081524 10.988724 10.717730 9.473259 8.413852 29 C 10.846823 11.853700 11.708772 10.518609 9.377770 30 C 10.332346 11.439375 11.457456 10.361846 9.131779 31 C 8.978980 10.110007 10.189890 9.146954 7.885056 32 H 7.948455 8.400366 8.132935 7.369566 6.859080 33 H 9.105673 10.072782 10.137528 9.239071 8.180526 34 H 5.103336 5.998937 5.846432 4.729976 3.535830 35 H 6.804415 8.074364 8.403207 7.546282 6.171291 36 H 2.932193 4.252798 5.275704 5.288972 4.291939 37 H 1.085012 2.132906 3.389740 3.875432 3.404306 38 H 2.147024 1.084641 2.159739 3.410987 3.874948 39 H 3.875421 3.411257 2.158920 1.084779 2.148256 40 H 3.397802 3.874499 3.394877 2.142717 1.084191 41 H 8.247786 9.040380 8.663090 7.389031 6.406325 42 H 11.923892 12.919668 12.745668 11.534799 10.415953 43 H 11.065109 12.224335 12.325167 11.275112 10.012329 44 H 7.095345 8.254081 8.567405 7.791200 6.554830 45 H 5.426135 6.526799 6.825765 6.107356 4.917495 46 H 6.440752 7.428331 7.307561 6.150633 4.920065 47 H 6.779491 7.936264 8.091761 7.127048 5.814701 48 H 7.831980 8.935014 8.935034 7.822228 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395980 0.000000 28 C 2.410276 1.386636 0.000000 29 C 2.829627 2.430616 1.386353 0.000000 30 C 2.446002 2.787206 2.382716 1.391396 0.000000 31 C 1.396782 2.380917 2.724053 2.396900 1.385687 32 H 5.627973 5.616671 6.436680 7.198437 7.207983 33 H 3.174170 3.707452 4.121326 4.109444 3.623709 34 H 3.195863 3.611648 4.996591 5.879352 5.635700 35 H 2.766229 4.043986 5.002089 5.059845 4.106760 36 H 7.302188 8.312495 9.600774 10.033371 9.220645 37 H 8.340745 9.143965 10.514583 11.166454 10.527488 38 H 10.055767 10.629482 12.015073 12.850783 12.390348 39 H 8.144748 8.174165 9.455704 10.593236 10.578471 40 H 5.893508 6.117438 7.455312 8.467915 8.313851 41 H 2.147767 1.082751 2.148088 3.405822 3.869862 42 H 3.913604 3.407331 2.149233 1.084165 2.164588 43 H 3.413233 3.871105 3.380561 2.164476 1.084428 44 H 2.745625 3.996891 4.937644 4.995528 4.059898 45 H 3.463034 4.490934 5.717381 6.142524 5.438013 46 H 3.324186 3.653434 4.731988 5.436514 5.219838 47 H 4.007345 4.726429 5.637062 5.957005 5.402465 48 H 2.666408 3.192195 3.926363 4.232195 3.842984 31 32 33 34 35 31 C 0.000000 32 H 6.472043 0.000000 33 H 3.117169 4.163172 0.000000 34 H 4.434975 5.040322 4.990451 0.000000 35 H 2.835357 7.123708 4.775677 3.474753 0.000000 36 H 7.860922 8.760492 8.544685 5.216189 5.207827 37 H 9.150402 8.403807 9.278467 5.631678 6.818144 38 H 11.044748 9.155410 10.910901 7.022418 8.942669 39 H 9.441234 7.423560 9.517835 5.019218 8.084088 40 H 7.126863 6.494794 7.597397 2.752247 5.630489 41 H 3.369651 5.280827 4.269637 3.172574 4.523807 42 H 3.390747 7.979691 4.876529 6.933495 6.066636 43 H 2.136502 7.996107 4.120421 6.556914 4.579106 44 H 2.813042 5.156233 2.674042 3.644859 2.556623 45 H 4.109390 4.602899 3.785351 2.558479 3.022906 46 H 4.246922 7.426669 6.270255 2.646015 3.063028 47 H 4.426129 8.601577 6.839901 3.874280 2.512202 48 H 3.062287 7.887489 5.749383 3.741839 2.475649 36 37 38 39 40 36 H 0.000000 37 H 2.312229 0.000000 38 H 4.712221 2.456521 0.000000 39 H 6.302908 4.960175 4.306913 0.000000 40 H 4.764141 4.301287 4.959125 2.472276 0.000000 41 H 8.207929 8.804196 10.086090 7.324578 5.426023 42 H 11.096122 12.249504 13.922132 11.567816 9.485756 43 H 9.734635 11.177292 13.144219 11.543751 9.235806 44 H 6.030732 7.107289 9.061366 8.306323 6.113521 45 H 4.832538 5.528688 7.345082 6.678587 4.606676 46 H 5.807126 6.876375 8.453260 6.377324 4.041508 47 H 5.372223 6.965036 8.864990 7.545718 5.158375 48 H 6.703006 8.111958 9.924058 8.087238 5.702670 41 42 43 44 45 41 H 0.000000 42 H 4.291455 0.000000 43 H 4.953843 2.522288 0.000000 44 H 4.482149 5.995943 4.538486 0.000000 45 H 4.566543 7.201887 6.089709 1.771813 0.000000 46 H 3.494521 6.390635 6.054387 4.766712 4.410454 47 H 4.896113 6.870052 5.981433 4.905119 4.824665 48 H 3.557313 5.128275 4.538817 4.413942 4.738974 46 47 48 46 H 0.000000 47 H 1.775229 0.000000 48 H 1.774966 1.770850 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): 0.2293476 0.0722072 0.0655498 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 3119.1693918626 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. Error on total polarization charges = 0.02059 SCF Done: E(RAPF) = -1794.60739856 A.U. after 16 cycles NFock= 16 Conv=0.17D-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 0.12534889D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1332 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2799 368. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 6 was old state 4 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 142 NMult 136 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7682 1.1057 -1.5695 6.8124 0.6916 2 -0.3051 -0.0629 0.4093 0.2646 0.0299 3 -0.2454 0.3293 -0.6651 0.6111 0.0692 4 -0.0621 -0.4035 0.6606 0.6030 0.0722 5 0.2299 -0.2235 0.3769 0.2449 0.0298 6 -0.1365 0.2750 -0.6657 0.5375 0.0672 7 0.2002 -0.2096 0.3387 0.1987 0.0252 8 -0.4328 0.2822 -0.1421 0.2872 0.0372 9 -0.1685 0.1270 0.1503 0.0671 0.0087 10 0.0693 0.0945 -0.0779 0.0198 0.0026 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2694 -0.1680 0.2386 0.1577 0.6905 2 0.0523 0.0108 -0.0694 0.0077 0.0301 3 0.0415 -0.0558 0.1131 0.0176 0.0692 4 0.0121 0.0726 -0.1195 0.0197 0.0732 5 -0.0420 0.0408 -0.0690 0.0082 0.0299 6 0.0263 -0.0519 0.1261 0.0193 0.0686 7 -0.0380 0.0396 -0.0645 0.0072 0.0251 8 0.0839 -0.0554 0.0275 0.0109 0.0373 9 0.0327 -0.0250 -0.0293 0.0026 0.0087 10 -0.0134 -0.0182 0.0148 0.0007 0.0025 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6354 4.4115 -3.1833 2 -1.2191 0.2249 -0.8380 3 2.3402 0.9836 -0.4104 4 -2.8847 -0.7403 -0.4620 5 -1.4976 -0.7855 0.4918 6 2.2857 -0.0998 -0.6353 7 -1.4186 -0.9162 0.4191 8 1.4906 1.6716 -0.7466 9 -0.1205 0.6384 -0.4771 10 0.4145 0.1884 0.3107 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0770 -4.1461 7.7692 2.9990 4.8740 0.1285 2 -0.1857 0.4563 -1.5096 0.7403 0.8165 -0.9834 3 0.1825 -1.5065 3.1046 0.3431 0.8531 0.6980 4 -0.7408 2.1866 -1.5962 0.5405 0.0941 -1.1695 5 -0.1408 1.0562 -1.9708 -0.3945 -0.8260 -0.2735 6 -0.0084 -1.8590 1.4032 0.6643 0.0208 2.1782 7 -0.1844 0.9385 -2.2237 -0.1860 -0.9191 -0.0009 8 0.3485 -1.3555 0.6409 0.8938 1.5038 -0.5484 9 0.0827 -0.8068 -0.7231 0.3222 0.3688 -0.7548 10 -0.1202 -0.5015 0.6414 -0.3129 0.0547 -0.1649 <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 78.3606 180.1416 -178.1363 26.7886 89.68 2 0.7871 -11.9114 -2.2076 -4.4440 91.40 3 -31.0040 85.0939 -71.6592 -5.8564 90.71 4 -137.8757 139.1293 -133.4758 -44.0741 94.55 5 -9.7945 25.5078 -27.9273 -4.0713 91.13 6 18.6831 -87.4287 13.0625 -18.5610 92.57 7 -27.7244 27.7040 -34.9636 -11.6613 93.66 8 -9.5487 61.7137 -8.7885 14.4588 87.23 9 -4.0193 -9.5133 -8.0855 -7.2060 98.40 10 -4.4286 10.5066 -21.9265 -5.2829 107.24 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 7046.5155 -3449.2955 -3533.1446 21.3585 2 -262.9940 10.0037 242.5664 -3.4746 3 406.1102 -229.0617 -193.0172 -5.3229 4 -126.6737 -211.2187 215.8337 -40.6863 5 243.4970 -124.1609 -131.0617 -3.9086 6 220.6702 19.4121 -299.0874 -19.6684 7 200.7976 -135.7924 -100.3942 -11.7963 8 456.2395 -333.5657 -75.0229 15.8836 9 -14.3603 -57.3430 50.6949 -7.0028 10 -20.3018 -12.5961 17.1213 -5.2589 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4763 -0.1858 -0.3745 1.0366 0.6911 2 -0.0160 -0.0007 -0.0284 0.0450 0.0300 3 -0.0102 -0.0184 -0.0752 0.1038 0.0692 4 -0.0008 -0.0293 -0.0790 0.1090 0.0727 5 -0.0097 -0.0091 -0.0260 0.0448 0.0299 6 -0.0036 -0.0143 -0.0840 0.1019 0.0679 7 -0.0076 -0.0083 -0.0219 0.0378 0.0252 8 -0.0363 -0.0156 -0.0039 0.0559 0.0372 9 -0.0055 -0.0032 -0.0044 0.0131 0.0087 10 -0.0009 -0.0017 -0.0011 0.0038 0.0025 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1440 eV 299.19 nm f=0.6916 =0.000 113 -> 114 0.69882 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45510978 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 4.6132 eV 268.76 nm f=0.0299 =0.000 109 -> 114 0.36316 112 -> 114 0.27731 113 -> 115 0.46220 113 -> 116 -0.15624 113 -> 117 0.18152 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6218 eV 268.26 nm f=0.0692 =0.000 109 -> 114 -0.15775 112 -> 114 0.64096 113 -> 115 -0.21540 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8843 eV 253.84 nm f=0.0722 =0.000 109 -> 114 -0.37100 113 -> 115 0.45365 113 -> 116 0.12098 113 -> 117 -0.31532 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9687 eV 249.53 nm f=0.0298 =0.000 111 -> 114 0.69542 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1067 eV 242.79 nm f=0.0672 =0.000 110 -> 118 -0.23874 112 -> 115 0.37434 112 -> 116 0.44529 113 -> 116 -0.22501 113 -> 117 -0.11175 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1825 eV 239.24 nm f=0.0252 =0.000 106 -> 114 -0.18343 107 -> 114 0.13917 110 -> 114 0.63256 112 -> 116 0.10026 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2841 eV 234.63 nm f=0.0372 =0.000 103 -> 114 0.12041 106 -> 114 -0.34188 107 -> 114 0.44103 107 -> 115 0.10762 109 -> 114 0.17406 110 -> 114 -0.22772 113 -> 117 -0.16790 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2962 eV 234.10 nm f=0.0087 =0.000 112 -> 115 0.37662 113 -> 116 0.56061 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3576 eV 231.42 nm f=0.0026 =0.000 108 -> 114 -0.11278 110 -> 118 0.12436 111 -> 115 -0.14490 112 -> 115 0.36638 112 -> 116 -0.36396 112 -> 117 -0.17288 113 -> 116 -0.24924 113 -> 117 -0.17596 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99835 -24.75902 -24.75257 -19.17676 -14.45074 Alpha occ. eigenvalues -- -14.38500 -14.37737 -14.36491 -14.35481 -10.30120 Alpha occ. eigenvalues -- -10.29759 -10.29492 -10.28899 -10.27062 -10.26090 Alpha occ. eigenvalues -- -10.25670 -10.25608 -10.25440 -10.25048 -10.24796 Alpha occ. eigenvalues -- -10.24410 -10.23911 -10.23801 -10.23329 -10.23294 Alpha occ. eigenvalues -- -10.22633 -10.22588 -10.22462 -10.22342 -10.22205 Alpha occ. eigenvalues -- -10.19643 -8.03147 -5.97724 -5.97360 -5.97119 Alpha occ. eigenvalues -- -1.26868 -1.26401 -1.11572 -1.06980 -1.01192 Alpha occ. eigenvalues -- -0.94382 -0.93725 -0.90844 -0.90710 -0.87417 Alpha occ. eigenvalues -- -0.85281 -0.83789 -0.82739 -0.80356 -0.79218 Alpha occ. eigenvalues -- -0.78406 -0.76688 -0.75599 -0.69922 -0.68530 Alpha occ. eigenvalues -- -0.66855 -0.65952 -0.65167 -0.65152 -0.63132 Alpha occ. eigenvalues -- -0.61916 -0.61409 -0.58593 -0.58321 -0.57001 Alpha occ. eigenvalues -- -0.56356 -0.55963 -0.54498 -0.53939 -0.52214 Alpha occ. eigenvalues -- -0.51245 -0.50526 -0.50097 -0.49449 -0.49229 Alpha occ. eigenvalues -- -0.48275 -0.47873 -0.46861 -0.46544 -0.46346 Alpha occ. eigenvalues -- -0.45478 -0.45322 -0.45220 -0.44648 -0.44277 Alpha occ. eigenvalues -- -0.43656 -0.42704 -0.42402 -0.41934 -0.40923 Alpha occ. eigenvalues -- -0.40311 -0.39890 -0.39698 -0.38948 -0.38551 Alpha occ. eigenvalues -- -0.38095 -0.37967 -0.37408 -0.36751 -0.36067 Alpha occ. eigenvalues -- -0.35707 -0.35544 -0.32171 -0.31853 -0.31068 Alpha occ. eigenvalues -- -0.30647 -0.30556 -0.30361 -0.29076 -0.28543 Alpha occ. eigenvalues -- -0.27932 -0.26359 -0.24973 Alpha virt. eigenvalues -- -0.07896 -0.04788 -0.03746 -0.03054 -0.01860 Alpha virt. eigenvalues -- -0.00999 -0.00609 -0.00082 0.00772 0.01157 Alpha virt. eigenvalues -- 0.01269 0.01466 0.01628 0.01707 0.02200 Alpha virt. eigenvalues -- 0.02915 0.03010 0.03179 0.03412 0.03474 Alpha virt. eigenvalues -- 0.03681 0.04229 0.04793 0.05032 0.05259 Alpha virt. eigenvalues -- 0.05814 0.05889 0.06186 0.06268 0.06889 Alpha virt. eigenvalues -- 0.07002 0.07193 0.07662 0.07901 0.08110 Alpha virt. eigenvalues -- 0.08472 0.08692 0.08909 0.09087 0.09539 Alpha virt. eigenvalues -- 0.09752 0.09963 0.10545 0.10612 0.10706 Alpha virt. eigenvalues -- 0.11049 0.11171 0.11376 0.11579 0.11757 Alpha virt. eigenvalues -- 0.11926 0.12307 0.12439 0.12669 0.12858 Alpha virt. eigenvalues -- 0.12922 0.13163 0.13275 0.13406 0.13572 Alpha virt. eigenvalues -- 0.13673 0.13950 0.14073 0.14142 0.14306 Alpha virt. eigenvalues -- 0.14641 0.14871 0.15004 0.15206 0.15550 Alpha virt. eigenvalues -- 0.15706 0.15775 0.16139 0.16225 0.16428 Alpha virt. eigenvalues -- 0.16656 0.16871 0.16966 0.17249 0.17580 Alpha virt. eigenvalues -- 0.17870 0.17918 0.17974 0.18312 0.18612 Alpha virt. eigenvalues -- 0.18857 0.19166 0.19295 0.19412 0.19619 Alpha virt. eigenvalues -- 0.19721 0.20053 0.20343 0.20597 0.20887 Alpha virt. eigenvalues -- 0.21167 0.21261 0.21484 0.21739 0.21871 Alpha virt. eigenvalues -- 0.22416 0.22427 0.22828 0.22982 0.23208 Alpha virt. eigenvalues -- 0.23535 0.23579 0.23903 0.24157 0.24325 Alpha virt. eigenvalues -- 0.24725 0.24988 0.25108 0.25263 0.25461 Alpha virt. eigenvalues -- 0.25494 0.25735 0.25933 0.25957 0.26609 Alpha virt. eigenvalues -- 0.26701 0.26746 0.26844 0.27191 0.27311 Alpha virt. eigenvalues -- 0.27594 0.27705 0.27966 0.28088 0.28279 Alpha virt. eigenvalues -- 0.28478 0.28555 0.28751 0.29098 0.29316 Alpha virt. eigenvalues -- 0.29512 0.29812 0.29896 0.30034 0.30364 Alpha virt. eigenvalues -- 0.30741 0.30911 0.31029 0.31564 0.31718 Alpha virt. eigenvalues -- 0.31873 0.32173 0.32244 0.32686 0.33010 Alpha virt. eigenvalues -- 0.33444 0.33911 0.34052 0.34146 0.34277 Alpha virt. eigenvalues -- 0.34525 0.34963 0.35092 0.35435 0.35749 Alpha virt. eigenvalues -- 0.36204 0.36248 0.36695 0.36817 0.37423 Alpha virt. eigenvalues -- 0.37665 0.38320 0.38541 0.38725 0.38974 Alpha virt. eigenvalues -- 0.39300 0.39406 0.39851 0.40265 0.40764 Alpha virt. eigenvalues -- 0.40883 0.41147 0.41528 0.41830 0.41951 Alpha virt. eigenvalues -- 0.42053 0.42226 0.42595 0.43007 0.43302 Alpha virt. eigenvalues -- 0.43954 0.44050 0.44504 0.44800 0.45229 Alpha virt. eigenvalues -- 0.45523 0.45588 0.45901 0.46488 0.46754 Alpha virt. eigenvalues -- 0.47074 0.47371 0.47578 0.47765 0.48179 Alpha virt. eigenvalues -- 0.48387 0.48561 0.48976 0.49407 0.49733 Alpha virt. eigenvalues -- 0.50114 0.50180 0.50444 0.51098 0.51530 Alpha virt. eigenvalues -- 0.51720 0.52030 0.52168 0.52337 0.52959 Alpha virt. eigenvalues -- 0.53568 0.53971 0.54094 0.54642 0.55156 Alpha virt. eigenvalues -- 0.55506 0.55643 0.56052 0.56260 0.56663 Alpha virt. eigenvalues -- 0.56770 0.57018 0.57986 0.58342 0.58526 Alpha virt. eigenvalues -- 0.58874 0.59683 0.59778 0.59988 0.60386 Alpha virt. eigenvalues -- 0.60441 0.60803 0.61043 0.61627 0.62149 Alpha virt. eigenvalues -- 0.62299 0.62469 0.62817 0.63240 0.63736 Alpha virt. eigenvalues -- 0.63831 0.64089 0.64623 0.65124 0.65281 Alpha virt. eigenvalues -- 0.65597 0.66005 0.66190 0.66590 0.66852 Alpha virt. eigenvalues -- 0.67390 0.67564 0.67881 0.67973 0.68350 Alpha virt. eigenvalues -- 0.68662 0.69111 0.69401 0.69745 0.69893 Alpha virt. eigenvalues -- 0.70160 0.70853 0.71220 0.71363 0.72133 Alpha virt. eigenvalues -- 0.72390 0.72709 0.73076 0.73389 0.73950 Alpha virt. eigenvalues -- 0.74009 0.74292 0.74415 0.74633 0.74935 Alpha virt. eigenvalues -- 0.75290 0.75562 0.75817 0.76480 0.76755 Alpha virt. eigenvalues -- 0.77020 0.77239 0.77547 0.78100 0.78227 Alpha virt. eigenvalues -- 0.78388 0.78749 0.79068 0.79409 0.79737 Alpha virt. eigenvalues -- 0.79887 0.80456 0.81075 0.81188 0.81717 Alpha virt. eigenvalues -- 0.81913 0.82144 0.82493 0.82745 0.83068 Alpha virt. eigenvalues -- 0.83457 0.83623 0.83833 0.84393 0.84561 Alpha virt. eigenvalues -- 0.85156 0.85549 0.85876 0.86177 0.87007 Alpha virt. eigenvalues -- 0.87094 0.87359 0.87947 0.88030 0.88514 Alpha virt. eigenvalues -- 0.88835 0.89108 0.89208 0.89393 0.89992 Alpha virt. eigenvalues -- 0.90076 0.90317 0.90754 0.90951 0.91273 Alpha virt. eigenvalues -- 0.91467 0.91895 0.92512 0.92933 0.93235 Alpha virt. eigenvalues -- 0.93436 0.93763 0.93857 0.94725 0.94866 Alpha virt. eigenvalues -- 0.95214 0.95479 0.95737 0.96388 0.96549 Alpha virt. eigenvalues -- 0.96810 0.97116 0.97797 0.98028 0.98310 Alpha virt. eigenvalues -- 0.98852 0.99377 0.99700 0.99953 1.00345 Alpha virt. eigenvalues -- 1.00523 1.00695 1.01126 1.01949 1.02602 Alpha virt. eigenvalues -- 1.02866 1.03164 1.03270 1.03922 1.04281 Alpha virt. eigenvalues -- 1.04685 1.05186 1.05645 1.05937 1.06149 Alpha virt. eigenvalues -- 1.06557 1.07376 1.07678 1.08115 1.08609 Alpha virt. eigenvalues -- 1.09004 1.09756 1.10089 1.10329 1.10932 Alpha virt. eigenvalues -- 1.11002 1.11712 1.11923 1.12366 1.12675 Alpha virt. eigenvalues -- 1.13609 1.14391 1.15378 1.15670 1.16069 Alpha virt. eigenvalues -- 1.16555 1.17421 1.17645 1.18152 1.18624 Alpha virt. eigenvalues -- 1.18852 1.19181 1.20100 1.20316 1.20926 Alpha virt. eigenvalues -- 1.21282 1.21450 1.22635 1.23021 1.23370 Alpha virt. eigenvalues -- 1.23687 1.24513 1.24853 1.25544 1.25753 Alpha virt. eigenvalues -- 1.26564 1.27048 1.27437 1.27774 1.28470 Alpha virt. eigenvalues -- 1.29628 1.30067 1.30277 1.30994 1.31216 Alpha virt. eigenvalues -- 1.32265 1.32892 1.33553 1.34121 1.34140 Alpha virt. eigenvalues -- 1.34875 1.35397 1.35758 1.36553 1.36995 Alpha virt. eigenvalues -- 1.37259 1.38856 1.39091 1.39507 1.40082 Alpha virt. eigenvalues -- 1.40532 1.41484 1.41840 1.42380 1.42482 Alpha virt. eigenvalues -- 1.43270 1.43719 1.43963 1.44307 1.44777 Alpha virt. eigenvalues -- 1.45604 1.45687 1.45974 1.46753 1.47521 Alpha virt. eigenvalues -- 1.48096 1.48400 1.49405 1.49607 1.50591 Alpha virt. eigenvalues -- 1.50808 1.51907 1.52113 1.52549 1.52868 Alpha virt. eigenvalues -- 1.53448 1.53665 1.54649 1.56262 1.56770 Alpha virt. eigenvalues -- 1.57422 1.57710 1.58001 1.58468 1.59487 Alpha virt. eigenvalues -- 1.60612 1.61071 1.61628 1.62408 1.64060 Alpha virt. eigenvalues -- 1.64695 1.65261 1.67050 1.67500 1.67753 Alpha virt. eigenvalues -- 1.68414 1.68832 1.69396 1.71144 1.71576 Alpha virt. eigenvalues -- 1.71746 1.72913 1.73142 1.73871 1.74343 Alpha virt. eigenvalues -- 1.76115 1.77245 1.77567 1.77944 1.79584 Alpha virt. eigenvalues -- 1.79912 1.80130 1.80678 1.81779 1.82388 Alpha virt. eigenvalues -- 1.83818 1.84628 1.85261 1.86428 1.87156 Alpha virt. eigenvalues -- 1.87550 1.88249 1.88872 1.89321 1.90422 Alpha virt. eigenvalues -- 1.90529 1.91392 1.93064 1.94563 1.95853 Alpha virt. eigenvalues -- 1.96705 1.97061 1.98506 1.99556 1.99842 Alpha virt. eigenvalues -- 2.00205 2.01322 2.02061 2.02650 2.03986 Alpha virt. eigenvalues -- 2.04755 2.04893 2.06308 2.06586 2.07326 Alpha virt. eigenvalues -- 2.08439 2.08942 2.09638 2.10161 2.10963 Alpha virt. eigenvalues -- 2.11785 2.12854 2.14407 2.15494 2.17127 Alpha virt. eigenvalues -- 2.17312 2.18211 2.18893 2.19404 2.20289 Alpha virt. eigenvalues -- 2.22049 2.23902 2.25454 2.26209 2.27310 Alpha virt. eigenvalues -- 2.27967 2.29672 2.30791 2.31068 2.31750 Alpha virt. eigenvalues -- 2.33250 2.34746 2.36278 2.37118 2.37666 Alpha virt. eigenvalues -- 2.38622 2.39383 2.40419 2.41792 2.42195 Alpha virt. eigenvalues -- 2.43294 2.45494 2.46030 2.46467 2.47916 Alpha virt. eigenvalues -- 2.48393 2.49619 2.50717 2.51555 2.53287 Alpha virt. eigenvalues -- 2.53655 2.54635 2.55045 2.56107 2.56498 Alpha virt. eigenvalues -- 2.58029 2.59322 2.61185 2.61903 2.62699 Alpha virt. eigenvalues -- 2.64384 2.65492 2.67194 2.68067 2.68450 Alpha virt. eigenvalues -- 2.69413 2.70950 2.71934 2.74799 2.76299 Alpha virt. eigenvalues -- 2.77746 2.79489 2.80509 2.83446 2.84171 Alpha virt. eigenvalues -- 2.84446 2.86072 2.89317 2.89471 2.90036 Alpha virt. eigenvalues -- 2.90207 2.90529 2.91594 2.92104 2.92768 Alpha virt. eigenvalues -- 2.93846 2.94540 2.94947 2.96241 2.96760 Alpha virt. eigenvalues -- 2.97194 2.97589 2.98400 2.99125 2.99308 Alpha virt. eigenvalues -- 3.02150 3.02680 3.04439 3.04620 3.05551 Alpha virt. eigenvalues -- 3.08322 3.08660 3.09799 3.10667 3.11484 Alpha virt. eigenvalues -- 3.12377 3.13584 3.14519 3.14911 3.15861 Alpha virt. eigenvalues -- 3.16131 3.17082 3.17976 3.19343 3.19517 Alpha virt. eigenvalues -- 3.19871 3.20694 3.22487 3.23583 3.24236 Alpha virt. eigenvalues -- 3.25086 3.26746 3.27578 3.28383 3.28952 Alpha virt. eigenvalues -- 3.30163 3.30589 3.30800 3.32111 3.32303 Alpha virt. eigenvalues -- 3.33589 3.33898 3.34581 3.35721 3.36602 Alpha virt. eigenvalues -- 3.36814 3.37476 3.38104 3.38855 3.40342 Alpha virt. eigenvalues -- 3.40498 3.40931 3.41429 3.42104 3.42316 Alpha virt. eigenvalues -- 3.43222 3.43534 3.44519 3.45137 3.45538 Alpha virt. eigenvalues -- 3.45832 3.46644 3.46982 3.47827 3.48667 Alpha virt. eigenvalues -- 3.48688 3.49136 3.49889 3.50166 3.50904 Alpha virt. eigenvalues -- 3.51546 3.52698 3.53426 3.54011 3.54968 Alpha virt. eigenvalues -- 3.55105 3.56038 3.56732 3.57509 3.58291 Alpha virt. eigenvalues -- 3.59000 3.59197 3.59595 3.60320 3.60764 Alpha virt. eigenvalues -- 3.61063 3.61472 3.62337 3.62631 3.62973 Alpha virt. eigenvalues -- 3.64255 3.64461 3.65138 3.65527 3.66475 Alpha virt. eigenvalues -- 3.66496 3.66955 3.67632 3.68355 3.68562 Alpha virt. eigenvalues -- 3.69617 3.70160 3.70212 3.70786 3.71667 Alpha virt. eigenvalues -- 3.72758 3.72912 3.73047 3.73654 3.75162 Alpha virt. eigenvalues -- 3.75237 3.76656 3.77695 3.78250 3.78732 Alpha virt. eigenvalues -- 3.79000 3.79470 3.80283 3.81239 3.81892 Alpha virt. eigenvalues -- 3.82916 3.83962 3.84961 3.85224 3.86064 Alpha virt. eigenvalues -- 3.86905 3.88182 3.88702 3.89156 3.89615 Alpha virt. eigenvalues -- 3.90598 3.91053 3.92438 3.93188 3.93943 Alpha virt. eigenvalues -- 3.94358 3.95971 3.98264 3.99001 3.99126 Alpha virt. eigenvalues -- 4.02076 4.02340 4.02647 4.03540 4.05022 Alpha virt. eigenvalues -- 4.06309 4.06953 4.08156 4.08388 4.08756 Alpha virt. eigenvalues -- 4.09138 4.09738 4.10681 4.12098 4.13356 Alpha virt. eigenvalues -- 4.14319 4.14521 4.17113 4.17754 4.18138 Alpha virt. eigenvalues -- 4.19818 4.21459 4.21591 4.23049 4.24711 Alpha virt. eigenvalues -- 4.26645 4.27004 4.31041 4.33174 4.34564 Alpha virt. eigenvalues -- 4.37925 4.41433 4.43407 4.45213 4.52309 Alpha virt. eigenvalues -- 4.52810 4.53733 4.55916 4.58274 4.60736 Alpha virt. eigenvalues -- 4.66191 4.69552 4.70623 4.77214 4.80718 Alpha virt. eigenvalues -- 4.82270 4.83211 4.83467 4.86253 4.87991 Alpha virt. eigenvalues -- 4.91037 4.97076 5.00308 5.02727 5.04822 Alpha virt. eigenvalues -- 5.06482 5.08163 5.09480 5.11222 5.12325 Alpha virt. eigenvalues -- 5.12617 5.14359 5.16191 5.18777 5.19561 Alpha virt. eigenvalues -- 5.22676 5.24245 5.27755 5.29918 5.30810 Alpha virt. eigenvalues -- 5.34291 5.36961 5.39186 5.42599 5.48267 Alpha virt. eigenvalues -- 5.54396 5.55840 5.62124 5.64916 5.72483 Alpha virt. eigenvalues -- 5.76113 5.81662 5.97122 5.99552 6.39327 Alpha virt. eigenvalues -- 6.47123 6.54174 6.65895 6.80998 6.87936 Alpha virt. eigenvalues -- 7.01907 7.14950 7.19113 7.30827 7.54392 Alpha virt. eigenvalues -- 8.20368 8.27861 8.28574 8.29248 8.31316 Alpha virt. eigenvalues -- 8.32261 8.36999 8.37598 8.38041 8.39657 Alpha virt. eigenvalues -- 8.42231 8.43257 8.44413 8.45210 8.45615 Alpha virt. eigenvalues -- 8.48778 8.51233 8.51381 8.52335 8.53275 Alpha virt. eigenvalues -- 8.54226 8.54950 8.55849 8.57228 8.57458 Alpha virt. eigenvalues -- 8.58871 8.60067 8.60865 8.61949 8.64410 Alpha virt. eigenvalues -- 8.68252 8.68995 8.69625 8.71512 8.71881 Alpha virt. eigenvalues -- 8.73149 8.73396 8.76645 8.78041 8.78857 Alpha virt. eigenvalues -- 8.79289 8.80697 8.81587 8.83685 8.86475 Alpha virt. eigenvalues -- 8.87045 8.88567 8.90262 8.92522 8.93295 Alpha virt. eigenvalues -- 8.97175 9.00183 9.10035 9.17170 9.21457 Alpha virt. eigenvalues -- 9.23604 9.27432 9.30463 9.52884 9.60767 Alpha virt. eigenvalues -- 9.78001 9.82839 17.41020 17.80317 17.91771 Alpha virt. eigenvalues -- 23.78302 23.81082 23.94318 23.98895 24.06055 Alpha virt. eigenvalues -- 24.08104 24.09933 24.10375 24.11461 24.13475 Alpha virt. eigenvalues -- 24.14437 24.15206 24.16429 24.18348 24.21992 Alpha virt. eigenvalues -- 24.23979 24.25570 24.26811 24.27922 24.32290 Alpha virt. eigenvalues -- 24.32779 24.36566 35.69409 35.70916 35.81252 Alpha virt. eigenvalues -- 35.83527 35.95145 50.27446 66.97192 67.01443 Alpha virt. eigenvalues -- 189.55231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.285156 -0.007117 0.000012 0.016619 -0.017545 -0.004414 2 F -0.007117 9.247718 0.000183 -0.004163 -0.001884 -0.001972 3 F 0.000012 0.000183 9.346598 0.002959 0.000671 0.000111 4 O 0.016619 -0.004163 0.002959 8.500285 0.054601 -0.026891 5 N -0.017545 -0.001884 0.000671 0.054601 6.861608 -0.342900 6 N -0.004414 -0.001972 0.000111 -0.026891 -0.342900 7.620701 7 N 0.000028 -0.000071 0.000856 -0.005321 0.069009 -0.033213 8 N -0.205201 0.000121 -0.000029 0.034814 -0.010512 0.006524 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006004 -0.002372 0.000995 0.018390 0.023691 0.236888 11 C -0.007993 -0.010812 -0.011113 -0.026051 0.268248 -0.158242 12 C 0.243918 -0.076563 -0.000934 -0.076466 -0.602805 -0.115415 13 C 0.155218 -0.123819 -0.037251 0.108244 -0.118121 -0.000584 14 C 0.204703 -0.031992 0.003542 -0.078511 0.005593 -0.043064 15 C -0.169770 -0.027561 -0.004351 0.115730 -0.004649 -0.001266 16 C -1.862037 0.030320 0.000159 0.031820 0.014786 -0.001304 17 C -3.636848 -0.001882 -0.000004 -0.064671 0.001099 0.023270 18 C 3.103398 0.005032 0.000010 -0.029871 0.010767 -0.020915 19 C -0.017488 -0.000000 -0.000000 -0.000228 -0.000238 0.000280 20 C 0.314319 -0.000044 -0.000002 0.011418 0.001536 -0.002438 21 C -0.246378 -0.000021 -0.000000 0.000378 0.000027 0.001501 22 C -0.037711 -0.000002 -0.000000 0.002863 -0.000315 0.000125 23 C -0.039891 -0.000001 0.000000 0.001363 -0.000924 0.000837 24 C -0.064537 -0.000004 0.000002 -0.006546 0.001118 -0.000126 25 C 0.358031 0.000057 -0.000002 0.027488 -0.000663 -0.006362 26 C -0.035093 0.026062 -0.058138 -0.059121 0.060906 0.112207 27 C 0.053173 0.025363 -0.031129 -0.042768 0.200358 0.066147 28 C 0.022134 -0.000465 0.264687 0.073537 0.056202 -0.004365 29 C -0.005910 0.083930 -0.173874 0.030469 0.037236 0.013978 30 C -0.028950 0.023802 0.026723 -0.015685 0.040774 -0.011200 31 C -0.115290 0.157515 0.022319 -0.057768 0.110662 0.000265 32 H 0.000450 -0.000058 -0.000026 0.001343 0.017676 -0.044614 33 H -0.000105 0.003465 -0.001057 -0.001576 -0.079633 0.005529 34 H 0.004587 -0.002042 0.000724 0.025112 -0.091872 0.118712 35 H -0.159199 0.021300 0.000178 -0.013653 -0.000440 -0.009852 36 H -0.203986 -0.000036 -0.000000 -0.000227 -0.000898 0.000658 37 H 0.016343 0.000003 0.000000 -0.000198 0.000294 -0.000205 38 H 0.000366 -0.000000 0.000000 0.000029 0.000003 0.000010 39 H 0.000159 0.000000 -0.000000 -0.000290 -0.000084 0.000392 40 H 0.000917 0.000044 -0.000012 0.001280 0.004535 -0.008983 41 H -0.000291 -0.001586 -0.025550 -0.001730 0.014512 -0.016449 42 H 0.000026 -0.001572 -0.015314 -0.000468 0.000145 -0.000152 43 H 0.001021 -0.025603 -0.001642 0.000145 -0.001758 0.000288 44 H -0.002354 0.001384 -0.000137 0.003601 0.028702 -0.021478 45 H -0.099450 -0.003469 0.000047 0.004651 -0.092003 0.046633 46 H -0.004558 -0.001354 0.000887 -0.012095 -0.002427 0.001743 47 H -0.012289 0.000489 -0.000251 0.000232 -0.000266 0.000498 48 H 0.000719 0.003010 -0.001547 0.004694 0.001170 -0.001867 7 8 9 10 11 12 1 S 0.000028 -0.205201 0.000055 0.006004 -0.007993 0.243918 2 F -0.000071 0.000121 0.000000 -0.002372 -0.010812 -0.076563 3 F 0.000856 -0.000029 0.000000 0.000995 -0.011113 -0.000934 4 O -0.005321 0.034814 0.000000 0.018390 -0.026051 -0.076466 5 N 0.069009 -0.010512 0.000000 0.023691 0.268248 -0.602805 6 N -0.033213 0.006524 -0.000000 0.236888 -0.158242 -0.115415 7 N 7.038446 -0.000382 0.000000 0.279781 0.064836 0.074437 8 N -0.000382 7.121080 0.000035 0.002420 0.002563 0.173101 9 N 0.000000 0.000035 7.048726 0.000000 -0.000000 -0.000002 10 C 0.279781 0.002420 0.000000 5.073398 -0.279118 -0.100569 11 C 0.064836 0.002563 -0.000000 -0.279118 6.404838 -1.210371 12 C 0.074437 0.173101 -0.000002 -0.100569 -1.210371 14.116019 13 C 0.006968 0.010070 -0.000007 -0.015104 0.285057 -2.405537 14 C 0.011422 -0.299543 0.000025 -0.029642 -0.058525 0.793031 15 C 0.001327 0.138345 -0.000000 0.002440 -0.023665 -0.182583 16 C 0.004512 0.389571 -0.000176 -0.018988 0.019435 0.104840 17 C -0.000462 0.091537 -0.000149 -0.005044 0.006693 -0.117278 18 C 0.000841 -0.274375 -0.004079 0.002441 -0.013721 -0.122446 19 C -0.000003 -0.002011 -0.325298 -0.000180 0.000068 0.000930 20 C 0.000089 -0.220661 0.032207 -0.001082 0.000237 0.010527 21 C -0.000076 -0.104192 0.001709 -0.000795 0.000472 -0.007572 22 C -0.000014 -0.030213 -0.054930 -0.000221 0.000267 0.004825 23 C 0.000001 0.018473 0.665580 -0.000109 -0.000085 0.005913 24 C -0.000005 0.045770 -0.032258 -0.000436 0.001110 -0.006397 25 C -0.000046 0.125266 0.004177 0.003524 -0.000662 0.037806 26 C -0.013810 0.040660 -0.000003 0.053572 0.212613 -1.888700 27 C -0.011871 -0.023731 0.000000 0.039337 0.020228 -1.545277 28 C 0.017086 -0.002433 0.000000 0.018831 -0.150407 0.273182 29 C -0.007714 0.000601 -0.000000 0.002375 0.066423 -0.318997 30 C 0.001382 -0.006259 0.000000 -0.005362 0.003457 -0.554622 31 C -0.006078 0.002191 -0.000000 -0.005034 0.016720 -0.885119 32 H -0.024327 0.000210 0.000000 0.413558 -0.036182 0.051713 33 H -0.006973 -0.000052 0.000000 -0.032613 0.371936 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-0.012289 0.000719 2 F -0.025603 0.001384 -0.003469 -0.001354 0.000489 0.003010 3 F -0.001642 -0.000137 0.000047 0.000887 -0.000251 -0.001547 4 O 0.000145 0.003601 0.004651 -0.012095 0.000232 0.004694 5 N -0.001758 0.028702 -0.092003 -0.002427 -0.000266 0.001170 6 N 0.000288 -0.021478 0.046633 0.001743 0.000498 -0.001867 7 N 0.000174 -0.006174 0.006170 -0.000070 0.000065 0.000245 8 N -0.000155 0.017528 -0.043599 -0.016878 0.013029 0.008862 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000235 0.006819 -0.034893 -0.001562 0.000305 0.001063 11 C 0.000863 0.038723 0.017446 0.005701 -0.001053 -0.009487 12 C 0.004880 0.423635 0.208945 -0.020834 -0.032860 0.020478 13 C 0.009168 -0.163027 -0.094902 -0.021907 -0.006208 0.010862 14 C -0.002510 0.022130 0.097836 0.021762 -0.111016 -0.163176 15 C 0.003685 0.010892 -0.083586 0.300852 0.559710 0.519164 16 C -0.003204 -0.014569 0.265365 0.047015 -0.001014 -0.099448 17 C -0.000050 -0.006821 0.073808 -0.008540 0.019951 -0.009768 18 C -0.000555 0.003886 -0.115672 -0.012788 -0.048170 0.003397 19 C 0.000000 0.000066 0.001735 0.000055 -0.000008 -0.000009 20 C -0.000020 -0.001091 0.005697 -0.001675 -0.003966 0.002792 21 C -0.000013 -0.000626 0.001463 0.002568 -0.002473 0.000172 22 C -0.000001 -0.000072 -0.000480 0.000747 -0.000276 0.000074 23 C 0.000001 -0.000036 0.005059 0.001158 -0.000246 -0.000147 24 C 0.000006 0.000341 0.005782 -0.000079 0.001940 -0.001649 25 C 0.000027 0.000160 -0.014581 0.007085 0.001355 -0.002465 26 C -0.003117 0.013342 -0.095386 0.039484 0.023131 0.014302 27 C 0.009291 -0.019778 0.015677 0.012141 -0.002046 0.030794 28 C -0.007519 -0.005291 0.005135 -0.009198 -0.009414 -0.005293 29 C -0.105444 0.007941 -0.001566 -0.001697 0.003100 0.011055 30 C 0.388234 0.036309 -0.012142 0.002280 0.004054 0.013731 31 C -0.019550 0.029629 -0.034068 -0.004846 0.018624 0.055462 32 H -0.000045 0.002153 -0.005659 -0.000145 0.000017 0.000037 33 H -0.000408 -0.025253 0.019979 0.000242 -0.000271 -0.000574 34 H 0.000142 -0.010370 0.038834 0.013763 -0.001106 -0.005640 35 H -0.005940 -0.028450 0.026566 0.008711 -0.034592 -0.017134 36 H -0.000003 -0.000852 -0.001040 -0.000685 0.001340 -0.000437 37 H 0.000000 0.000230 0.000339 0.000396 -0.000396 0.000016 38 H 0.000000 -0.000010 -0.000143 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000007 0.000020 0.000292 -0.000047 -0.000023 40 H 0.000003 0.001101 -0.005648 -0.008393 0.002295 0.001209 41 H 0.001281 0.001493 -0.007541 -0.003114 0.000047 -0.000118 42 H 0.000254 -0.000021 -0.000290 -0.000143 0.000095 -0.000715 43 H 0.687132 -0.002941 0.000823 0.000323 0.000212 -0.001848 44 H -0.002941 0.766372 -0.127588 -0.003879 0.001762 0.003932 45 H 0.000823 -0.127588 0.877755 0.009803 -0.005019 -0.007314 46 H 0.000323 -0.003879 0.009803 0.681730 -0.028664 -0.051094 47 H 0.000212 0.001762 -0.005019 -0.028664 0.618637 -0.005243 48 H -0.001848 0.003932 -0.007314 -0.051094 -0.005243 0.648189 Mulliken charges: 1 1 S -0.802951 2 F -0.303332 3 F -0.309301 4 O -0.547765 5 N 0.484008 6 N -0.379026 7 N -0.461978 8 N -0.028347 9 N -0.326089 10 C 0.351184 11 C 0.221606 12 C -0.508889 13 C 0.022589 14 C -0.074085 15 C -0.460085 16 C 1.221907 17 C 0.724795 18 C -0.344791 19 C -0.837975 20 C 0.819375 21 C -0.203089 22 C -0.356755 23 C 1.227388 24 C -0.526807 25 C 0.019837 26 C 0.540072 27 C -0.301774 28 C -0.072392 29 C 0.153411 30 C -0.363043 31 C 0.202198 32 H -0.009133 33 H 0.013228 34 H 0.564675 35 H 0.090270 36 H 0.015752 37 H 0.013249 38 H 0.053139 39 H 0.066245 40 H -0.038514 41 H 0.009707 42 H 0.074237 43 H 0.074608 44 H 0.018697 45 H 0.150477 46 H 0.057928 47 H 0.035972 48 H 0.029566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.802951 2 F -0.303332 3 F -0.309301 4 O 0.016909 5 N 0.484008 6 N -0.379026 7 N -0.461978 8 N -0.028347 9 N -0.326089 10 C 0.342051 11 C 0.234834 12 C -0.339714 13 C 0.022589 14 C 0.016185 15 C -0.336618 16 C 1.221907 17 C 0.740546 18 C -0.344791 19 C -0.837975 20 C 0.819375 21 C -0.189840 22 C -0.303615 23 C 1.227388 24 C -0.460562 25 C -0.018676 26 C 0.540072 27 C -0.292067 28 C -0.072392 29 C 0.227649 30 C -0.288435 31 C 0.202198 Electronic spatial extent (au): = 99957.9762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2768 Y= 0.9067 Z= -3.2345 Tot= 12.7281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5054 YY= -195.4608 ZZ= -237.3414 XY= -99.9380 XZ= -92.1361 YZ= -4.8730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5971 YY= 16.6417 ZZ= -25.2388 XY= -99.9380 XZ= -92.1361 YZ= -4.8730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.3211 YYY= -5140.0508 ZZZ= -3980.6806 XYY= -1032.1818 XXY= -1694.4551 XXZ= -1226.4484 XZZ= -1025.9781 YZZ= -1557.5595 YYZ= -1194.6991 XYZ= -574.5639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.2734 YYYY= -94715.2605 ZZZZ= -60063.7114 XXXY= -2294.7413 XXXZ= -2924.1050 YYYX= -12049.0113 YYYZ= -27315.3436 ZZZX= -12729.7096 ZZZY= -24072.5953 XXYY= -16304.2682 XXZZ= -11068.2143 YYZZ= -21674.8423 XXYZ= -8493.1716 YYXZ= -5093.2081 ZZXY= -5539.4394 N-N= 3.119169391863D+03 E-N=-1.044510995455D+04 KE= 1.788389038422D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0,-2.965471, 7.979388,6.699118\F,0,-1.993586,10.81706,2.790059\F,0,2.391078,9.34564 4,-0.0417\O,0,1.083795,8.428311,4.480285\N,0,1.110955,11.214348,5.0908 28\N,0,2.125217,10.941051,5.93961\N,0,2.681782,12.650524,4.565855\N,0, -0.489284,7.38011,6.492278\N,0,3.766234,4.199928,11.97247\C,0,3.039715 ,11.82707,5.584909\C,0,1.460315,12.231182,4.281564\C,0,-0.109731,10.43 9017,5.114066\C,0,-0.053227,9.196319,4.182439\C,0,-1.352499,8.344419,4 .379584\C,0,-1.369607,7.119275,3.455853\C,0,-1.475248,7.895612,5.81015 8\C,0,-2.183637,7.277654,8.054228\C,0,-0.864003,7.030442,7.772138\C,0, 2.981163,4.681986,11.262305\C,0,0.123673,6.433771,8.681939\C,0,-0.1105 43,6.36305,10.063673\C,0,0.820055,5.787223,10.91289\C,0,2.016353,5.273 843,10.389999\C,0,2.265938,5.345796,9.012363\C,0,1.325527,5.92103,8.17 1987\C,0,0.071674,9.646019,2.730612\C,0,1.188208,9.284995,1.974455\C,0 ,1.302798,9.709724,0.659452\C,0,0.338854,10.493382,0.044094\C,0,-0.779 689,10.860659,0.785681\C,0,-0.892153,10.436134,2.099933\H,0,3.99709,11 .884009,6.085696\H,0,0.802717,12.631581,3.522667\H,0,0.898809,7.980883 ,5.329979\H,0,-2.2109,8.979282,4.143885\H,0,-2.733832,7.069997,8.96079 6\H,0,-1.02063,6.776482,10.485653\H,0,0.630887,5.739987,11.979863\H,0, 3.190909,4.948771,8.607955\H,0,1.514037,5.969878,7.105428\H,0,1.960921 ,8.672306,2.42153\H,0,0.461933,10.806428,-0.98657\H,0,-1.566283,11.471 868,0.357106\H,0,-0.941652,11.087917,4.835976\H,0,-0.25192,10.115138,6 .146431\H,0,-0.489823,6.497031,3.635494\H,0,-2.264912,6.51924,3.637492 \H,0,-1.371362,7.427248,2.407451\\Version=ES64L-G16RevA.03\HF=-1794.60 73986\RMSD=1.718e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 1 days 7 hours 9 minutes 29.0 seconds. Elapsed time: 0 days 7 hours 48 minutes 4.3 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 21:06:48 2024.