Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37507.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= 37509. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlor obenzene) ---------------------------------------------------------------------- 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=-44/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99593 7.98004 6.70104 F -2.02338 10.79402 2.82502 F 2.45363 9.48975 0.04573 O 1.04873 8.39475 4.49655 N 1.08563 11.15101 5.10107 N 2.09916 10.86426 5.94396 N 2.7201 12.46544 4.47002 N -0.52835 7.36166 6.4746 N 3.81526 4.27419 11.91804 C 3.05192 11.67944 5.52675 C 1.47435 12.09776 4.22789 C -0.14548 10.40198 5.14128 C -0.08583 9.16686 4.19956 C -1.38769 8.31853 4.36846 C -1.37373 7.09605 3.44359 C -1.51834 7.87126 5.79614 C -2.20146 7.29559 8.05854 C -0.88748 7.03688 7.76269 C 3.01758 4.74569 11.21497 C 0.11307 6.45486 8.66376 C -0.08918 6.42254 10.05171 C 0.8581 5.86003 10.89243 C 2.03635 5.32409 10.35162 C 2.2543 5.35898 8.96717 C 1.29761 5.92074 8.13531 C 0.05708 9.64651 2.76408 C 1.19764 9.32975 2.02656 C 1.34194 9.80963 0.73262 C 0.3826 10.60816 0.12578 C -0.76067 10.9308 0.85113 C -0.90251 10.4494 2.14353 H 4.01978 11.71175 6.00837 H 0.82562 12.4832 3.45428 H 0.86097 7.95181 5.34807 H -2.24408 8.95152 4.12146 H -2.73945 7.10257 8.97608 H -0.98568 6.85709 10.48278 H 0.69838 5.84022 11.96557 H 3.16763 4.94404 8.5532 H 1.45786 5.94345 7.06275 H 1.96917 8.7147 2.47298 H 0.5304 10.96665 -0.88719 H -1.54332 11.55155 0.42778 H -0.97223 11.05849 4.8674 H -0.28342 10.07567 6.17336 H -0.49302 6.48279 3.6471 H -2.26869 6.48775 3.5977 H -1.3443 7.40909 2.39667 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701043 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453634 9.489754 0.045726 4 8 0 1.048729 8.394753 4.496553 5 7 0 1.085627 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943957 7 7 0 2.720099 12.465439 4.470020 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274195 11.918044 10 6 0 3.051921 11.679442 5.526753 11 6 0 1.474349 12.097756 4.227889 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373734 7.096054 3.443590 16 6 0 -1.518340 7.871262 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089183 6.422540 10.051707 22 6 0 0.858100 5.860030 10.892433 23 6 0 2.036347 5.324090 10.351617 24 6 0 2.254301 5.358984 8.967167 25 6 0 1.297605 5.920740 8.135307 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329746 2.026560 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608165 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711754 6.008369 33 1 0 0.825618 12.483195 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951520 4.121464 36 1 0 -2.739453 7.102573 8.976083 37 1 0 -0.985675 6.857087 10.482780 38 1 0 0.698380 5.840216 11.965567 39 1 0 3.167633 4.944043 8.553195 40 1 0 1.457863 5.943445 7.062752 41 1 0 1.969174 8.714700 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972227 11.058487 4.867401 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493024 6.482793 3.647102 47 1 0 -2.268685 6.487752 3.597697 48 1 0 -1.344299 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794022 0.000000 5 N 5.410555 3.869596 5.494337 2.822014 0.000000 6 N 5.903549 5.169916 6.066634 3.049075 1.349048 7 N 7.600612 5.291524 5.338547 4.400530 2.190307 8 N 2.553943 5.228353 7.399422 2.732606 4.341738 9 N 9.345731 12.620656 13.038712 8.928113 10.060447 10 C 7.186173 5.817387 5.932482 3.982872 2.080086 11 C 6.561669 3.987713 5.025053 3.737053 1.345318 12 C 4.052621 3.007533 5.792422 2.422961 1.441629 13 C 4.016801 2.879431 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650135 2.943413 5.023781 16 C 1.736078 4.198233 7.173795 2.924518 4.245058 17 C 1.715362 6.297664 9.523105 4.945672 5.866504 18 C 2.542094 6.307697 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148090 7.894877 9.063126 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664642 10.770022 6.003683 6.946035 22 C 6.075834 9.885869 11.548666 6.882473 7.847682 23 C 6.760518 10.151416 11.123771 6.684769 7.900956 24 C 6.290485 9.250091 9.833367 5.536758 7.061166 25 C 4.973157 7.935804 8.917151 4.407177 6.050393 26 C 5.253349 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347201 3.613453 4.795263 4.638890 31 C 5.590264 1.356291 4.072519 3.683151 3.632074 32 H 7.976572 6.891711 6.553106 4.702682 3.121997 33 H 6.739742 3.371357 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978027 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007182 6.785042 37 H 4.427606 8.672810 11.300083 6.506776 7.189635 38 H 6.778053 10.746992 12.588989 7.901555 8.687681 39 H 7.115988 9.694373 9.672141 5.731797 7.401240 40 H 4.910687 7.321580 7.925057 3.572349 5.577230 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115151 2.312183 6.119313 3.364115 2.073144 45 H 3.468119 3.841210 6.736669 2.722463 2.044615 46 H 4.222896 4.648065 5.540263 2.598877 5.137940 47 H 3.519455 4.381915 6.627881 3.930627 5.937805 48 H 4.645586 3.478849 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263145 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058901 11.125148 7.617773 0.000000 10 C 1.321488 1.358154 5.688586 9.811675 0.000000 11 C 2.203812 1.321254 5.611517 11.217239 2.085849 12 C 2.428253 3.594441 3.341835 9.957998 3.464662 13 C 3.270817 4.339005 2.937753 9.936380 4.233195 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701949 6.829592 3.157885 10.329806 6.703241 16 C 4.697468 6.389790 1.303872 8.880534 5.955005 17 C 5.975136 7.989156 2.304894 7.760506 7.295626 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127972 10.255598 6.472093 1.163150 8.968491 20 C 5.548391 7.778883 2.454813 5.389979 6.765636 21 C 6.433611 8.692751 3.724313 4.831485 7.614247 22 C 7.146327 9.399248 4.867688 3.508779 8.213947 23 C 7.079895 9.276830 5.075493 2.592392 8.043706 24 C 6.282671 8.422767 4.238721 3.510132 7.240223 25 C 5.466527 7.634848 2.858027 4.833092 6.560856 26 C 3.970473 4.236542 4.396730 11.259697 4.553491 27 C 4.302729 4.256870 5.161151 11.412798 4.605515 28 C 5.370628 4.787566 6.516201 12.722895 5.422539 29 C 6.071517 5.271220 7.188680 13.818818 6.119100 30 C 5.841226 5.250450 6.664542 13.701315 6.079288 31 C 4.860589 4.753969 5.332191 12.487254 5.347586 32 H 2.100277 2.150285 6.310798 9.501756 1.081548 33 H 3.231305 2.149673 6.098005 12.163917 3.146041 34 H 3.220336 4.959857 1.883494 8.088091 4.327520 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837856 8.880971 3.348658 7.721339 8.147737 37 H 6.795187 9.018850 4.065617 5.637399 8.007465 38 H 7.966367 10.206084 5.828412 3.488496 9.005223 39 H 6.557343 8.569948 4.881161 3.491464 7.385008 40 H 5.086984 7.131052 2.510440 5.649563 6.148331 41 H 4.084754 4.315103 4.907274 10.598839 4.391763 42 H 7.009717 5.978372 8.265161 14.817332 6.928556 43 H 6.645918 5.945723 7.426262 14.618494 6.865283 44 H 3.260386 3.971234 4.055446 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135517 3.756952 46 H 5.585001 6.840571 2.961148 9.583719 6.565431 47 H 6.613384 7.834645 3.474053 10.542408 7.680088 48 H 6.031487 6.810635 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545798 1.563028 0.000000 15 C 5.808935 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952643 2.505941 1.501792 2.481197 17 C 7.158652 4.731507 4.782189 3.914760 4.692840 18 C 6.609502 4.329694 4.227928 3.662464 4.346791 19 C 10.259320 8.881903 8.854027 8.890793 9.230499 20 C 7.305629 5.296641 5.227192 4.916818 5.465514 21 C 8.280674 6.320713 6.463663 6.130268 6.765420 22 C 9.149051 7.396773 7.524672 7.324617 7.873633 23 C 9.148685 7.595587 7.557667 7.515907 7.905020 24 C 8.275272 6.769649 6.534999 6.570472 6.833005 25 C 7.311271 5.579264 5.285953 5.210502 5.525362 26 C 3.187477 2.502562 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699759 29 C 4.498675 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425914 4.669256 31 C 3.565257 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451600 5.157929 6.591207 7.548030 33 H 1.080686 2.849640 3.519122 4.804052 5.818810 34 H 4.338191 2.656877 1.921418 2.480037 3.058311 35 H 4.872047 2.747355 2.170376 1.093201 2.158650 36 H 8.077953 5.685113 5.841078 4.953382 5.698571 37 H 8.522910 6.465589 6.754527 6.299391 7.053927 38 H 9.981513 8.251830 8.484834 8.258920 8.859733 39 H 8.529425 7.239263 6.882684 7.046285 7.166814 40 H 6.775859 5.112853 4.579440 4.582292 4.737592 41 H 3.843128 3.799798 2.721869 3.875352 3.838898 42 H 5.323019 6.092462 5.430840 6.189789 6.112518 43 H 4.883185 5.049012 4.694394 5.099570 5.382870 44 H 2.734006 1.090654 2.193161 2.815836 4.229577 45 H 3.311109 1.091195 2.181942 2.750391 4.185519 46 H 5.977933 4.208720 2.770426 2.165804 1.092317 47 H 6.773447 4.712937 3.507813 2.173008 1.093031 48 H 5.769030 4.234071 2.814946 2.171842 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971997 4.410518 3.771908 2.451352 2.424025 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451799 2.424431 25 C 4.147987 3.760261 2.481771 3.717976 1.402733 26 C 3.850561 6.217651 5.717384 10.207845 6.707901 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517349 7.879108 11.761413 8.698706 29 C 6.577018 8.976595 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713690 32 H 6.742787 7.899971 7.000945 8.754375 7.067413 33 H 5.678763 7.567938 7.152582 11.175949 7.999194 34 H 2.422468 4.141950 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824614 2.747242 2.727792 4.584771 2.162841 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673366 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846730 42 H 7.644975 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826044 44 H 3.364401 5.084664 4.956129 9.801098 6.064943 45 H 2.554751 3.868029 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171413 8.521409 5.053211 47 H 2.703749 4.533903 4.422269 9.434095 5.598107 48 H 3.435149 5.727511 5.398275 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970251 9.002734 8.953858 7.854234 6.653599 27 C 8.631961 9.526695 9.276599 8.065699 6.996292 28 C 10.018277 10.911244 10.636136 9.404703 8.362130 29 C 10.782672 11.776742 11.628586 10.451184 9.325324 30 C 10.267710 11.364895 11.380585 10.295883 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823550 8.251846 7.974964 7.226969 6.743140 33 H 9.005243 9.959591 10.014583 9.120713 8.074687 34 H 5.036430 5.925832 5.772512 4.664974 3.476288 35 H 6.797581 8.063923 8.384218 7.524798 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135754 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180952 8.959401 8.577512 7.315506 6.349740 42 H 11.861380 12.843073 12.665591 11.468485 10.366065 43 H 11.001874 12.151921 12.250624 11.211195 9.959057 44 H 7.010621 8.165480 8.485956 7.726765 6.498291 45 H 5.331478 6.429956 6.739189 6.040905 4.859253 46 H 6.417607 7.396499 7.258845 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110747 5.799123 48 H 7.819727 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387585 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391869 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430766 6.214693 7.003698 7.075286 33 H 3.018910 3.481528 3.849930 3.845896 3.420912 34 H 3.193004 3.611717 4.998523 5.878551 5.632632 35 H 2.760583 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588566 10.018195 9.197050 37 H 8.273244 9.076815 10.449924 11.100008 10.460134 38 H 9.978303 10.545612 11.931032 12.767676 12.311520 39 H 8.081005 8.106307 9.389809 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269209 41 H 2.146890 1.082973 2.149684 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084653 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010217 4.749824 5.681562 6.005108 5.436763 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973348 4.161867 0.000000 34 H 4.429092 4.954921 4.911326 0.000000 35 H 2.820579 7.100368 4.726617 3.485011 0.000000 36 H 7.826834 8.702820 8.494180 5.181379 5.218364 37 H 9.080454 8.285089 9.183335 5.565404 6.814439 38 H 10.967212 8.999714 10.797561 6.948129 8.936903 39 H 9.378633 7.280399 9.398018 4.963889 8.061436 40 H 7.076276 6.399103 7.495940 2.707387 5.603934 41 H 3.371094 5.068166 4.058600 3.174318 4.530464 42 H 3.392060 7.764005 4.608199 6.933762 6.070016 43 H 2.137565 7.881413 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261733 7.299520 6.146610 2.623854 3.063630 47 H 4.435729 8.523280 6.748379 3.873243 2.518946 48 H 3.082652 7.767276 5.619040 3.724044 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306346 0.000000 40 H 4.756246 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737208 9.999342 7.254186 5.385845 42 H 11.086352 12.184550 13.838424 11.504248 9.449571 43 H 9.710697 11.110895 13.067712 11.483664 9.191342 44 H 5.971064 7.013161 8.966897 8.252875 6.073595 45 H 4.767248 5.424346 7.242421 6.626236 4.571476 46 H 5.816237 6.863621 8.427883 6.311728 3.970330 47 H 5.433844 7.013337 8.901911 7.516219 5.117620 48 H 6.732684 8.112856 9.909471 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503278 0.000000 45 H 4.540847 7.162932 6.064428 1.773672 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776355 0.000000 48 H 1.773772 1.773644 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): 0.2329668 0.0738025 0.0661597 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 3135.0371356849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827447169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.90D-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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 849. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01741 SCF Done: E(RAPFD) = -1794.65689295 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.11885261D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 849. 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 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 9 was old state 7 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 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 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8906 1.1056 -1.5512 7.2027 0.7310 2 -0.3765 0.0516 0.1847 0.1785 0.0202 3 -0.1722 0.3662 -0.8442 0.8764 0.0991 4 -0.0369 -0.4317 0.6958 0.6718 0.0801 5 -0.1665 0.1275 -0.2145 0.0900 0.0108 6 0.1438 -0.3297 0.7020 0.6222 0.0776 7 0.2486 -0.2411 0.3946 0.2756 0.0348 8 0.4157 -0.2452 0.1344 0.2510 0.0324 9 -0.1699 0.1579 0.1652 0.0811 0.0105 10 0.2259 -0.0088 -0.1290 0.0677 0.0089 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2879 -0.1680 0.2357 0.1667 0.7300 2 0.0643 -0.0086 -0.0313 0.0052 0.0204 3 0.0288 -0.0621 0.1433 0.0252 0.0992 4 0.0076 0.0777 -0.1256 0.0219 0.0815 5 0.0299 -0.0229 0.0386 0.0029 0.0108 6 -0.0275 0.0621 -0.1325 0.0222 0.0790 7 -0.0470 0.0455 -0.0747 0.0099 0.0347 8 -0.0805 0.0480 -0.0261 0.0095 0.0326 9 0.0330 -0.0309 -0.0324 0.0031 0.0106 10 -0.0441 0.0023 0.0249 0.0026 0.0087 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5934 4.6488 -3.4385 2 -0.4212 0.5404 -0.9401 3 2.8742 0.9923 -0.1973 4 -3.0397 -0.8400 -0.3904 5 0.8254 0.5193 -0.3601 6 -2.4455 0.0505 0.6467 7 -1.6596 -1.1228 0.4954 8 -1.4115 -1.5273 0.7109 9 -0.0148 0.7796 -0.3652 10 0.2436 -0.4363 0.7217 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0687 -4.1402 7.7589 3.2631 5.1626 0.0771 2 -0.1290 -0.0831 -0.4798 0.8410 1.0633 -0.7414 3 0.2732 -1.7400 3.7735 0.1471 0.6650 1.1065 4 -0.7538 2.3195 -1.7637 0.4929 0.0248 -1.1850 5 0.0637 -0.5701 1.2388 0.3040 0.5815 0.0892 6 -0.0013 2.2386 -1.5923 -0.6527 -0.0622 -2.1972 7 -0.2368 1.0476 -2.6176 -0.2519 -1.1302 0.0353 8 -0.3587 1.1430 -0.4764 -0.9058 -1.4174 0.4184 9 0.0587 -0.9132 -0.6430 0.2821 0.4816 -1.0061 10 -0.1972 0.0738 0.9272 -0.6235 -0.4172 0.2745 <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 1 104.4916 123.4680 -139.8076 29.3840 89.67 2 15.8231 -39.8294 14.2585 -3.2493 91.60 3 -57.3878 136.2005 -108.3816 -9.8563 90.84 4 -158.1506 156.1377 -152.8040 -51.6056 94.78 5 -1.4603 3.4122 -6.3381 -1.4621 91.14 6 14.7385 -84.3469 11.5192 -19.3631 92.34 7 -33.3319 38.1854 -42.6169 -12.5878 92.83 8 -0.3605 68.8794 10.4929 26.3373 84.19 9 -11.8645 -23.0775 -11.4803 -15.4741 105.46 10 4.3290 19.2306 -1.0067 7.5176 81.91 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 7478.0055 -3634.6834 -3771.7135 23.8695 2 -112.1474 -19.6998 122.7629 -3.0281 3 350.0763 -256.9439 -117.8010 -8.2229 4 -79.2197 -256.4016 192.1050 -47.8388 5 97.1720 -46.8106 -54.6225 -1.4204 6 248.6036 11.7842 -321.0346 -20.2156 7 291.7410 -191.4668 -138.2150 -12.6469 8 414.9301 -264.7809 -67.5623 27.5290 9 -1.7823 -87.0576 42.6471 -15.3976 10 -38.9102 -2.7121 65.8404 8.0727 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5444 -0.1858 -0.3656 1.0958 0.7305 2 -0.0242 -0.0004 -0.0058 0.0304 0.0203 3 -0.0050 -0.0227 -0.1210 0.1487 0.0991 4 -0.0003 -0.0335 -0.0874 0.1212 0.0808 5 -0.0050 -0.0029 -0.0083 0.0162 0.0108 6 -0.0039 -0.0205 -0.0930 0.1174 0.0783 7 -0.0117 -0.0110 -0.0295 0.0521 0.0348 8 -0.0334 -0.0118 -0.0035 0.0487 0.0325 9 -0.0056 -0.0049 -0.0054 0.0158 0.0106 10 -0.0100 -0.0000 -0.0032 0.0132 0.0088 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1426 eV 299.29 nm f=0.7310 =0.000 113 -> 114 0.69922 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50465536 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 4.6099 eV 268.95 nm f=0.0202 =0.000 109 -> 114 0.28556 112 -> 114 0.47315 113 -> 115 0.36695 113 -> 116 0.12260 113 -> 117 -0.14539 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6160 eV 268.59 nm f=0.0991 =0.000 109 -> 114 -0.26380 112 -> 114 0.50737 113 -> 115 -0.36747 113 -> 116 -0.10359 113 -> 117 0.11919 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8690 eV 254.64 nm f=0.0801 =0.000 109 -> 114 -0.37869 113 -> 115 0.44575 113 -> 116 -0.12724 113 -> 117 0.31608 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8890 eV 253.60 nm f=0.0108 =0.000 111 -> 114 0.69567 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0922 eV 243.48 nm f=0.0776 =0.000 110 -> 114 0.11064 110 -> 118 0.22170 112 -> 115 -0.38933 112 -> 116 0.43617 113 -> 116 -0.21115 113 -> 117 -0.11417 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1557 eV 240.48 nm f=0.0348 =0.000 106 -> 114 -0.19356 110 -> 114 0.64002 112 -> 116 -0.12179 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2733 eV 235.12 nm f=0.0324 =0.000 104 -> 114 -0.14498 106 -> 114 0.48312 106 -> 115 0.14730 107 -> 114 0.23286 109 -> 114 -0.15802 110 -> 114 0.19635 112 -> 115 0.13979 113 -> 117 -0.17630 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2907 eV 234.34 nm f=0.0105 =0.000 106 -> 114 -0.10705 109 -> 114 0.11383 112 -> 115 0.45705 112 -> 116 0.12959 112 -> 117 0.10643 113 -> 116 -0.44871 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3487 eV 231.80 nm f=0.0089 =0.000 107 -> 114 -0.11375 110 -> 118 0.12358 111 -> 115 0.15847 112 -> 115 0.21059 112 -> 116 0.32935 112 -> 117 0.14412 113 -> 116 0.43008 113 -> 117 0.16288 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00162 -24.76126 -24.75246 -19.17602 -14.44821 Alpha occ. eigenvalues -- -14.38234 -14.37919 -14.36306 -14.35172 -10.30291 Alpha occ. eigenvalues -- -10.29903 -10.29460 -10.29122 -10.26819 -10.26309 Alpha occ. eigenvalues -- -10.25744 -10.25461 -10.25354 -10.25085 -10.24757 Alpha occ. eigenvalues -- -10.24508 -10.23978 -10.23926 -10.23471 -10.23400 Alpha occ. eigenvalues -- -10.22869 -10.22798 -10.22657 -10.22502 -10.22296 Alpha occ. eigenvalues -- -10.19826 -8.03477 -5.98055 -5.97691 -5.97449 Alpha occ. eigenvalues -- -1.27034 -1.26353 -1.11464 -1.06984 -1.01549 Alpha occ. eigenvalues -- -0.94195 -0.93596 -0.90940 -0.90849 -0.87371 Alpha occ. eigenvalues -- -0.85473 -0.84114 -0.82862 -0.80511 -0.79356 Alpha occ. eigenvalues -- -0.78534 -0.76689 -0.75799 -0.70002 -0.68675 Alpha occ. eigenvalues -- -0.67080 -0.66085 -0.65291 -0.65015 -0.63202 Alpha occ. eigenvalues -- -0.61820 -0.61638 -0.58738 -0.58413 -0.57143 Alpha occ. eigenvalues -- -0.56403 -0.56019 -0.54660 -0.54041 -0.52393 Alpha occ. eigenvalues -- -0.51319 -0.50724 -0.50213 -0.49472 -0.49303 Alpha occ. eigenvalues -- -0.48345 -0.48055 -0.46976 -0.46645 -0.46464 Alpha occ. eigenvalues -- -0.45636 -0.45459 -0.45278 -0.44826 -0.44424 Alpha occ. eigenvalues -- -0.43589 -0.42838 -0.42477 -0.42017 -0.41034 Alpha occ. eigenvalues -- -0.40399 -0.39862 -0.39792 -0.38993 -0.38665 Alpha occ. eigenvalues -- -0.38220 -0.38091 -0.37387 -0.36847 -0.36230 Alpha occ. eigenvalues -- -0.35600 -0.35309 -0.32184 -0.32041 -0.30991 Alpha occ. eigenvalues -- -0.30689 -0.30562 -0.30228 -0.29206 -0.28601 Alpha occ. eigenvalues -- -0.27724 -0.26481 -0.25170 Alpha virt. eigenvalues -- -0.07997 -0.04998 -0.03884 -0.03245 -0.02056 Alpha virt. eigenvalues -- -0.00993 -0.00798 -0.00151 0.00686 0.01017 Alpha virt. eigenvalues -- 0.01145 0.01389 0.01739 0.01759 0.02120 Alpha virt. eigenvalues -- 0.02838 0.03068 0.03143 0.03351 0.03378 Alpha virt. eigenvalues -- 0.03705 0.04130 0.04779 0.04932 0.05208 Alpha virt. eigenvalues -- 0.05686 0.05828 0.06108 0.06298 0.06797 Alpha virt. eigenvalues -- 0.06987 0.07249 0.07711 0.07923 0.08271 Alpha virt. eigenvalues -- 0.08399 0.08737 0.08824 0.09066 0.09394 Alpha virt. eigenvalues -- 0.09604 0.09877 0.10432 0.10567 0.10595 Alpha virt. eigenvalues -- 0.10831 0.11101 0.11299 0.11446 0.11689 Alpha virt. eigenvalues -- 0.11886 0.12257 0.12351 0.12708 0.12864 Alpha virt. eigenvalues -- 0.12949 0.13076 0.13208 0.13313 0.13389 Alpha virt. eigenvalues -- 0.13621 0.13833 0.13978 0.14093 0.14265 Alpha virt. eigenvalues -- 0.14561 0.14829 0.14860 0.15176 0.15481 Alpha virt. eigenvalues -- 0.15620 0.15756 0.16052 0.16140 0.16398 Alpha virt. eigenvalues -- 0.16551 0.16735 0.17063 0.17150 0.17498 Alpha virt. eigenvalues -- 0.17732 0.17946 0.18050 0.18297 0.18541 Alpha virt. eigenvalues -- 0.18838 0.19172 0.19228 0.19429 0.19537 Alpha virt. eigenvalues -- 0.19751 0.20120 0.20255 0.20855 0.21058 Alpha virt. eigenvalues -- 0.21149 0.21274 0.21559 0.21607 0.21805 Alpha virt. eigenvalues -- 0.22291 0.22327 0.22689 0.22940 0.23173 Alpha virt. eigenvalues -- 0.23525 0.23612 0.23845 0.24147 0.24345 Alpha virt. eigenvalues -- 0.24856 0.24981 0.25072 0.25264 0.25499 Alpha virt. eigenvalues -- 0.25697 0.25706 0.25889 0.26094 0.26643 Alpha virt. eigenvalues -- 0.26794 0.26852 0.27060 0.27175 0.27268 Alpha virt. eigenvalues -- 0.27497 0.27706 0.27951 0.28004 0.28389 Alpha virt. eigenvalues -- 0.28509 0.28585 0.28708 0.28996 0.29368 Alpha virt. eigenvalues -- 0.29582 0.29826 0.29875 0.30200 0.30245 Alpha virt. eigenvalues -- 0.30720 0.30882 0.30960 0.31386 0.31639 Alpha virt. eigenvalues -- 0.31791 0.32063 0.32306 0.32707 0.32926 Alpha virt. eigenvalues -- 0.33335 0.33812 0.33998 0.34124 0.34214 Alpha virt. eigenvalues -- 0.34630 0.34880 0.35088 0.35538 0.35653 Alpha virt. eigenvalues -- 0.36146 0.36238 0.36569 0.36949 0.37332 Alpha virt. eigenvalues -- 0.37635 0.38107 0.38316 0.38594 0.38888 Alpha virt. eigenvalues -- 0.39072 0.39227 0.39827 0.40190 0.40513 Alpha virt. eigenvalues -- 0.40796 0.41155 0.41527 0.41687 0.41981 Alpha virt. eigenvalues -- 0.42127 0.42168 0.42570 0.42869 0.43284 Alpha virt. eigenvalues -- 0.43830 0.44087 0.44340 0.44795 0.45159 Alpha virt. eigenvalues -- 0.45483 0.45655 0.45825 0.46266 0.46614 Alpha virt. eigenvalues -- 0.46873 0.47431 0.47499 0.47661 0.48143 Alpha virt. eigenvalues -- 0.48440 0.48629 0.49044 0.49609 0.49862 Alpha virt. eigenvalues -- 0.50051 0.50265 0.50388 0.51252 0.51392 Alpha virt. eigenvalues -- 0.51698 0.52034 0.52255 0.52719 0.52956 Alpha virt. eigenvalues -- 0.53495 0.53804 0.53996 0.54682 0.55066 Alpha virt. eigenvalues -- 0.55432 0.55513 0.56108 0.56361 0.56579 Alpha virt. eigenvalues -- 0.56949 0.56999 0.57906 0.58439 0.58481 Alpha virt. eigenvalues -- 0.58998 0.59408 0.59636 0.59869 0.60176 Alpha virt. eigenvalues -- 0.60519 0.60645 0.61000 0.61654 0.61969 Alpha virt. eigenvalues -- 0.62202 0.62504 0.62630 0.63409 0.63757 Alpha virt. eigenvalues -- 0.63965 0.64325 0.64678 0.65143 0.65214 Alpha virt. eigenvalues -- 0.65660 0.66042 0.66083 0.66603 0.66758 Alpha virt. eigenvalues -- 0.67365 0.67572 0.67625 0.68033 0.68354 Alpha virt. eigenvalues -- 0.68652 0.69011 0.69285 0.69594 0.69832 Alpha virt. eigenvalues -- 0.70305 0.70886 0.71131 0.71311 0.71921 Alpha virt. eigenvalues -- 0.72450 0.72698 0.72924 0.73337 0.73769 Alpha virt. eigenvalues -- 0.73971 0.74325 0.74521 0.74670 0.74881 Alpha virt. eigenvalues -- 0.75179 0.75684 0.75950 0.76606 0.76734 Alpha virt. eigenvalues -- 0.77023 0.77124 0.77457 0.78008 0.78235 Alpha virt. eigenvalues -- 0.78433 0.78809 0.79035 0.79569 0.79838 Alpha virt. eigenvalues -- 0.80168 0.80497 0.81010 0.81511 0.81774 Alpha virt. eigenvalues -- 0.81907 0.82290 0.82509 0.82865 0.82971 Alpha virt. eigenvalues -- 0.83155 0.83839 0.83992 0.84394 0.84644 Alpha virt. eigenvalues -- 0.85337 0.85451 0.86231 0.86336 0.86892 Alpha virt. eigenvalues -- 0.87275 0.87730 0.88049 0.88577 0.88696 Alpha virt. eigenvalues -- 0.88856 0.89214 0.89557 0.89688 0.89998 Alpha virt. eigenvalues -- 0.90360 0.90404 0.90584 0.91000 0.91403 Alpha virt. eigenvalues -- 0.91523 0.91933 0.92379 0.92878 0.93330 Alpha virt. eigenvalues -- 0.93527 0.93709 0.94204 0.94886 0.95067 Alpha virt. eigenvalues -- 0.95360 0.95692 0.95980 0.96106 0.96569 Alpha virt. eigenvalues -- 0.96928 0.97512 0.97921 0.97997 0.98181 Alpha virt. eigenvalues -- 0.98813 0.99243 0.99702 1.00029 1.00270 Alpha virt. eigenvalues -- 1.00422 1.00873 1.01379 1.01958 1.02468 Alpha virt. eigenvalues -- 1.02868 1.03346 1.03724 1.04197 1.04335 Alpha virt. eigenvalues -- 1.05251 1.05576 1.05730 1.05927 1.06157 Alpha virt. eigenvalues -- 1.06721 1.07592 1.07885 1.08157 1.08538 Alpha virt. eigenvalues -- 1.09114 1.10320 1.10437 1.10556 1.10984 Alpha virt. eigenvalues -- 1.11477 1.11702 1.12145 1.12792 1.12966 Alpha virt. eigenvalues -- 1.13815 1.14629 1.15511 1.15802 1.16199 Alpha virt. eigenvalues -- 1.16912 1.17211 1.17705 1.18159 1.18782 Alpha virt. eigenvalues -- 1.18928 1.19346 1.20149 1.20630 1.20951 Alpha virt. eigenvalues -- 1.21367 1.21593 1.22513 1.22972 1.23089 Alpha virt. eigenvalues -- 1.23836 1.24561 1.25020 1.25545 1.25615 Alpha virt. eigenvalues -- 1.26524 1.27284 1.27730 1.28038 1.28602 Alpha virt. eigenvalues -- 1.29933 1.29949 1.30753 1.31100 1.31179 Alpha virt. eigenvalues -- 1.32597 1.32884 1.33989 1.34219 1.34853 Alpha virt. eigenvalues -- 1.35458 1.35571 1.35898 1.36473 1.36964 Alpha virt. eigenvalues -- 1.37384 1.39230 1.39596 1.39692 1.40132 Alpha virt. eigenvalues -- 1.40760 1.41670 1.41954 1.42496 1.42824 Alpha virt. eigenvalues -- 1.43491 1.43807 1.44191 1.44542 1.44804 Alpha virt. eigenvalues -- 1.45791 1.46010 1.47008 1.47127 1.47528 Alpha virt. eigenvalues -- 1.48120 1.48657 1.49479 1.49840 1.50363 Alpha virt. eigenvalues -- 1.51007 1.51856 1.52485 1.52688 1.52804 Alpha virt. eigenvalues -- 1.53642 1.53724 1.54830 1.56317 1.56822 Alpha virt. eigenvalues -- 1.57676 1.58134 1.58317 1.58562 1.60272 Alpha virt. eigenvalues -- 1.60737 1.60973 1.62165 1.63128 1.64294 Alpha virt. eigenvalues -- 1.65073 1.65720 1.66907 1.67462 1.67871 Alpha virt. eigenvalues -- 1.68659 1.69199 1.69799 1.71311 1.71883 Alpha virt. eigenvalues -- 1.72190 1.73027 1.73486 1.73973 1.74502 Alpha virt. eigenvalues -- 1.76042 1.77226 1.77687 1.78309 1.79377 Alpha virt. eigenvalues -- 1.79836 1.80276 1.81222 1.81803 1.82318 Alpha virt. eigenvalues -- 1.83680 1.84731 1.85111 1.86732 1.87052 Alpha virt. eigenvalues -- 1.87930 1.88254 1.89207 1.89356 1.90392 Alpha virt. eigenvalues -- 1.90741 1.91484 1.93127 1.94327 1.96026 Alpha virt. eigenvalues -- 1.96720 1.97081 1.98972 2.00167 2.00221 Alpha virt. eigenvalues -- 2.00638 2.01727 2.02421 2.02736 2.04198 Alpha virt. eigenvalues -- 2.04836 2.05093 2.06369 2.06833 2.07622 Alpha virt. eigenvalues -- 2.08828 2.09493 2.10375 2.10571 2.11040 Alpha virt. eigenvalues -- 2.11795 2.13329 2.14832 2.16027 2.17168 Alpha virt. eigenvalues -- 2.17352 2.18011 2.19293 2.19654 2.20242 Alpha virt. eigenvalues -- 2.22594 2.23516 2.25634 2.26076 2.27316 Alpha virt. eigenvalues -- 2.27879 2.29567 2.30854 2.30916 2.31915 Alpha virt. eigenvalues -- 2.33254 2.34795 2.36251 2.37068 2.37604 Alpha virt. eigenvalues -- 2.38531 2.39379 2.40316 2.42004 2.42197 Alpha virt. eigenvalues -- 2.43171 2.45558 2.45815 2.46673 2.48241 Alpha virt. eigenvalues -- 2.48718 2.50182 2.50696 2.51957 2.53324 Alpha virt. eigenvalues -- 2.54221 2.54309 2.55035 2.56057 2.56569 Alpha virt. eigenvalues -- 2.57896 2.59498 2.61057 2.61715 2.62522 Alpha virt. eigenvalues -- 2.65201 2.65439 2.67156 2.68106 2.68509 Alpha virt. eigenvalues -- 2.69689 2.70551 2.71726 2.74847 2.75970 Alpha virt. eigenvalues -- 2.77572 2.79500 2.80086 2.83732 2.84171 Alpha virt. eigenvalues -- 2.84386 2.85981 2.89268 2.89649 2.89922 Alpha virt. eigenvalues -- 2.90306 2.90596 2.91930 2.92153 2.93001 Alpha virt. eigenvalues -- 2.93849 2.94585 2.95369 2.96302 2.96832 Alpha virt. eigenvalues -- 2.97339 2.97740 2.98936 2.99268 2.99981 Alpha virt. eigenvalues -- 3.02830 3.03785 3.04746 3.04872 3.05900 Alpha virt. eigenvalues -- 3.08223 3.08677 3.09890 3.11094 3.11996 Alpha virt. eigenvalues -- 3.12288 3.13980 3.14852 3.14994 3.15803 Alpha virt. eigenvalues -- 3.16076 3.17012 3.18259 3.19354 3.19555 Alpha virt. eigenvalues -- 3.19978 3.21009 3.22639 3.23599 3.24075 Alpha virt. eigenvalues -- 3.25132 3.26804 3.27531 3.28079 3.29010 Alpha virt. eigenvalues -- 3.30274 3.30477 3.31069 3.32056 3.32519 Alpha virt. eigenvalues -- 3.34086 3.34647 3.35056 3.35612 3.36839 Alpha virt. eigenvalues -- 3.37073 3.37627 3.38063 3.39153 3.40538 Alpha virt. eigenvalues -- 3.40691 3.41419 3.41692 3.41989 3.42285 Alpha virt. eigenvalues -- 3.43391 3.43840 3.44741 3.45103 3.45564 Alpha virt. eigenvalues -- 3.46192 3.46716 3.47310 3.47851 3.48612 Alpha virt. eigenvalues -- 3.49193 3.49272 3.49986 3.50338 3.51071 Alpha virt. eigenvalues -- 3.51685 3.53215 3.53667 3.53699 3.54967 Alpha virt. eigenvalues -- 3.55461 3.56369 3.56644 3.57421 3.58412 Alpha virt. eigenvalues -- 3.58921 3.59125 3.59760 3.60369 3.60963 Alpha virt. eigenvalues -- 3.61096 3.61482 3.62144 3.62699 3.63203 Alpha virt. eigenvalues -- 3.64250 3.64318 3.64947 3.65374 3.66411 Alpha virt. eigenvalues -- 3.66459 3.67301 3.67739 3.68807 3.69198 Alpha virt. eigenvalues -- 3.69697 3.70275 3.70877 3.71179 3.71897 Alpha virt. eigenvalues -- 3.72887 3.73165 3.73403 3.73924 3.75018 Alpha virt. eigenvalues -- 3.75271 3.76625 3.77843 3.78673 3.78998 Alpha virt. eigenvalues -- 3.79191 3.79344 3.80133 3.81551 3.82390 Alpha virt. eigenvalues -- 3.82846 3.83969 3.85007 3.85979 3.86436 Alpha virt. eigenvalues -- 3.87154 3.88381 3.88996 3.89286 3.89454 Alpha virt. eigenvalues -- 3.91015 3.91256 3.92532 3.93376 3.93851 Alpha virt. eigenvalues -- 3.94654 3.96407 3.97994 3.99378 3.99838 Alpha virt. eigenvalues -- 4.02062 4.02455 4.03572 4.04137 4.05021 Alpha virt. eigenvalues -- 4.06147 4.07093 4.08058 4.08344 4.08924 Alpha virt. eigenvalues -- 4.09175 4.09866 4.10855 4.12560 4.13542 Alpha virt. eigenvalues -- 4.14216 4.14830 4.17046 4.17756 4.18421 Alpha virt. eigenvalues -- 4.19817 4.21268 4.21749 4.23597 4.25088 Alpha virt. eigenvalues -- 4.26938 4.27044 4.31823 4.33303 4.35141 Alpha virt. eigenvalues -- 4.37621 4.41930 4.43748 4.45293 4.52273 Alpha virt. eigenvalues -- 4.52941 4.53873 4.55933 4.58111 4.60768 Alpha virt. eigenvalues -- 4.67109 4.69441 4.70564 4.77639 4.80960 Alpha virt. eigenvalues -- 4.82504 4.83065 4.83299 4.86106 4.88077 Alpha virt. eigenvalues -- 4.91163 4.97837 5.00730 5.03717 5.04772 Alpha virt. eigenvalues -- 5.07405 5.09092 5.10132 5.11867 5.12762 Alpha virt. eigenvalues -- 5.12878 5.15273 5.16799 5.19638 5.19854 Alpha virt. eigenvalues -- 5.23063 5.24500 5.28558 5.29788 5.30594 Alpha virt. eigenvalues -- 5.34836 5.38117 5.40063 5.43217 5.48956 Alpha virt. eigenvalues -- 5.54601 5.56865 5.63229 5.65368 5.73435 Alpha virt. eigenvalues -- 5.76315 5.81980 5.96843 6.00247 6.39463 Alpha virt. eigenvalues -- 6.46940 6.54151 6.65755 6.81164 6.87503 Alpha virt. eigenvalues -- 7.02161 7.15859 7.19637 7.31267 7.54961 Alpha virt. eigenvalues -- 8.20108 8.27695 8.28617 8.29197 8.31958 Alpha virt. eigenvalues -- 8.32154 8.37192 8.37549 8.39299 8.40045 Alpha virt. eigenvalues -- 8.42453 8.43437 8.44241 8.45240 8.45893 Alpha virt. eigenvalues -- 8.48573 8.50994 8.51455 8.52296 8.53222 Alpha virt. eigenvalues -- 8.54006 8.54682 8.55672 8.57101 8.57678 Alpha virt. eigenvalues -- 8.58935 8.60220 8.61280 8.62330 8.64455 Alpha virt. eigenvalues -- 8.68080 8.68894 8.69329 8.71356 8.72105 Alpha virt. eigenvalues -- 8.73170 8.73291 8.76775 8.77895 8.78527 Alpha virt. eigenvalues -- 8.79295 8.80759 8.81890 8.84071 8.86160 Alpha virt. eigenvalues -- 8.86952 8.89047 8.90206 8.92804 8.93439 Alpha virt. eigenvalues -- 8.97519 9.00357 9.10086 9.17119 9.21257 Alpha virt. eigenvalues -- 9.23877 9.27378 9.30429 9.52839 9.60669 Alpha virt. eigenvalues -- 9.78081 9.82763 17.40825 17.79934 17.91654 Alpha virt. eigenvalues -- 23.78237 23.81941 23.94499 23.99415 24.06281 Alpha virt. eigenvalues -- 24.08098 24.09714 24.10909 24.11492 24.13514 Alpha virt. eigenvalues -- 24.14428 24.15378 24.16311 24.18697 24.21792 Alpha virt. eigenvalues -- 24.23841 24.25998 24.26851 24.27744 24.32372 Alpha virt. eigenvalues -- 24.32910 24.36826 35.70218 35.71756 35.81885 Alpha virt. eigenvalues -- 35.83565 35.95357 50.28218 66.97434 67.01392 Alpha virt. eigenvalues -- 189.54997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.338438 -0.007351 0.000009 0.015467 -0.017475 -0.005785 2 F -0.007351 9.255048 0.000186 -0.004024 -0.001502 -0.002013 3 F 0.000009 0.000186 9.325748 0.003001 0.000835 0.000148 4 O 0.015467 -0.004024 0.003001 8.550989 0.059536 -0.032359 5 N -0.017475 -0.001502 0.000835 0.059536 6.864065 -0.359025 6 N -0.005785 -0.002013 0.000148 -0.032359 -0.359025 7.600734 7 N 0.000197 -0.000305 0.001340 -0.005176 0.071969 -0.022823 8 N -0.239189 0.000198 -0.000030 0.043503 -0.011167 0.004133 9 N 0.000058 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007108 -0.002385 0.001512 0.019627 0.027176 0.244023 11 C -0.012004 -0.009323 -0.016629 -0.031334 0.205001 -0.165885 12 C 0.247093 -0.064228 -0.000674 0.001449 -0.470321 -0.178160 13 C 0.132768 -0.102480 -0.041280 0.026011 -0.183528 0.038653 14 C 0.276045 -0.030068 0.003659 -0.068712 -0.010226 -0.050553 15 C -0.169496 -0.028963 -0.003247 0.111687 -0.009807 -0.002111 16 C -1.876528 0.027443 0.000161 0.045776 0.002571 -0.005355 17 C -3.673134 -0.002241 -0.000004 -0.066363 0.000145 0.024714 18 C 3.100957 0.005706 0.000015 -0.031955 0.011977 -0.019067 19 C -0.017872 -0.000000 -0.000000 -0.000480 -0.000262 0.000274 20 C 0.320807 -0.000034 -0.000002 0.006603 0.002064 -0.001702 21 C -0.257825 -0.000024 0.000000 0.000186 -0.000356 0.002087 22 C -0.039284 -0.000003 -0.000000 0.003046 -0.000481 0.000300 23 C -0.043004 -0.000002 0.000000 0.000888 -0.000865 0.000592 24 C -0.066170 -0.000003 0.000002 -0.004454 0.001167 -0.000936 25 C 0.359315 0.000082 -0.000003 0.034738 0.000086 -0.009760 26 C -0.045410 0.048562 -0.069055 -0.096131 0.016218 0.152154 27 C 0.055129 0.015887 -0.023874 -0.037674 0.222471 0.068725 28 C 0.023068 -0.004535 0.293826 0.082744 0.095262 -0.009733 29 C -0.006706 0.083386 -0.183639 0.030144 0.032422 0.015884 30 C -0.024550 -0.009888 0.034829 -0.016122 0.038332 -0.014567 31 C -0.110125 0.144954 0.018619 -0.065231 0.101247 0.001843 32 H 0.000517 -0.000051 -0.000045 0.001356 0.020017 -0.049696 33 H -0.000354 0.003801 -0.002119 -0.001867 -0.073209 0.008775 34 H -0.002702 -0.002082 0.000524 -0.014209 -0.098849 0.140391 35 H -0.169746 0.016491 0.000172 -0.012120 -0.001035 -0.008114 36 H -0.198352 -0.000041 -0.000000 0.000009 -0.000946 0.000599 37 H 0.013135 0.000003 0.000000 -0.000341 0.000337 -0.000145 38 H 0.000660 -0.000000 0.000000 0.000043 0.000004 0.000006 39 H 0.000066 0.000000 -0.000000 -0.000386 -0.000134 0.000467 40 H 0.003804 0.000057 -0.000011 0.003258 0.004950 -0.009936 41 H -0.000012 -0.001325 -0.025127 -0.005010 0.014595 -0.017049 42 H 0.000033 -0.001493 -0.015211 -0.000570 -0.000053 -0.000185 43 H 0.001066 -0.025711 -0.001554 0.000177 -0.001552 0.000278 44 H -0.003648 0.002521 -0.000102 0.006201 0.022197 -0.019096 45 H -0.107740 -0.002527 0.000035 -0.001218 -0.075170 0.043402 46 H -0.004752 -0.001819 0.000613 -0.014455 -0.003256 0.002502 47 H -0.010991 0.000485 -0.000187 -0.000236 -0.000653 0.000541 48 H -0.001071 0.003845 -0.001160 0.006127 0.002064 -0.002294 7 8 9 10 11 12 1 S 0.000197 -0.239189 0.000058 0.007108 -0.012004 0.247093 2 F -0.000305 0.000198 0.000000 -0.002385 -0.009323 -0.064228 3 F 0.001340 -0.000030 0.000000 0.001512 -0.016629 -0.000674 4 O -0.005176 0.043503 0.000000 0.019627 -0.031334 0.001449 5 N 0.071969 -0.011167 0.000000 0.027176 0.205001 -0.470321 6 N -0.022823 0.004133 0.000000 0.244023 -0.165885 -0.178160 7 N 7.019292 -0.000563 0.000000 0.280531 0.047457 0.074912 8 N -0.000563 7.146515 0.000036 0.001795 0.006152 0.210035 9 N 0.000000 0.000036 7.039454 0.000000 -0.000000 -0.000003 10 C 0.280531 0.001795 0.000000 5.096984 -0.339060 -0.050426 11 C 0.047457 0.006152 -0.000000 -0.339060 6.668481 -1.392143 12 C 0.074912 0.210035 -0.000003 -0.050426 -1.392143 14.815867 13 C 0.005285 -0.019310 -0.000008 -0.054669 0.432481 -3.031152 14 C 0.008636 -0.306707 0.000028 -0.034694 -0.056462 0.999137 15 C 0.000571 0.149684 -0.000000 0.001008 -0.014391 -0.192494 16 C 0.004131 0.427823 -0.000175 -0.020765 0.024041 0.231576 17 C -0.000507 0.127058 -0.000199 -0.005660 0.006414 -0.094141 18 C 0.001052 -0.322186 -0.004384 0.002055 -0.014989 -0.144050 19 C -0.000004 -0.001632 -0.378717 -0.000242 0.000083 0.001284 20 C 0.000126 -0.231254 0.032934 -0.000631 0.000116 0.001702 21 C -0.000077 -0.101930 0.002436 -0.000751 0.000098 -0.006224 22 C -0.000016 -0.030346 -0.053684 -0.000132 0.000274 0.005414 23 C 0.000005 0.019702 0.709968 -0.000145 -0.000183 0.007275 24 C -0.000017 0.048301 -0.033231 -0.001038 0.001717 -0.003766 25 C -0.000094 0.121261 0.004887 0.003790 -0.000260 0.042644 26 C -0.013277 0.039781 -0.000003 0.031942 0.326439 -2.345990 27 C -0.001717 -0.038992 0.000001 0.054895 -0.039833 -1.601609 28 C 0.020857 -0.005230 0.000000 0.032092 -0.214549 0.288289 29 C -0.012130 0.000909 -0.000000 -0.001366 0.080300 -0.291879 30 C 0.007562 -0.009511 0.000000 0.003907 -0.056783 -0.536937 31 C -0.001801 -0.002194 -0.000000 0.003811 -0.024391 -0.840535 32 H -0.023760 0.000227 0.000000 0.413682 -0.035291 0.061723 33 H -0.013612 0.000274 0.000000 -0.035225 0.391691 0.116672 34 H 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-0.025711 0.002521 -0.002527 -0.001819 0.000485 0.003845 3 F -0.001554 -0.000102 0.000035 0.000613 -0.000187 -0.001160 4 O 0.000177 0.006201 -0.001218 -0.014455 -0.000236 0.006127 5 N -0.001552 0.022197 -0.075170 -0.003256 -0.000653 0.002064 6 N 0.000278 -0.019096 0.043402 0.002502 0.000541 -0.002294 7 N 0.000186 -0.008222 0.006402 0.000066 0.000051 0.000161 8 N -0.000193 0.019708 -0.045945 -0.017872 0.011914 0.008803 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000100 0.002754 -0.033585 -0.001562 0.000247 0.001202 11 C 0.000156 0.056011 0.020482 0.005732 -0.001069 -0.010284 12 C 0.003096 0.469113 0.135726 -0.033887 -0.031163 0.027097 13 C 0.004195 -0.193781 -0.032912 -0.015308 -0.023469 0.000052 14 C -0.002640 0.035767 0.078344 0.003356 -0.101568 -0.148360 15 C 0.003637 0.006799 -0.079467 0.316364 0.550269 0.509795 16 C -0.002852 -0.000963 0.230643 0.040657 0.011814 -0.095728 17 C -0.000053 -0.003254 0.072810 -0.005533 0.019045 -0.008753 18 C -0.000511 -0.000055 -0.088525 -0.019626 -0.044184 0.003650 19 C 0.000000 0.000092 0.001718 0.000073 -0.000016 -0.000005 20 C -0.000023 -0.001473 0.006206 -0.002394 -0.004186 0.003191 21 C -0.000015 -0.000476 0.003150 0.002544 -0.002213 0.000177 22 C -0.000001 -0.000063 -0.001470 0.000801 -0.000279 0.000077 23 C 0.000001 0.000030 0.005308 0.001219 -0.000203 -0.000145 24 C 0.000007 0.000687 0.005507 -0.000239 0.002209 -0.001694 25 C 0.000026 0.000551 -0.017742 0.007138 0.002177 -0.002715 26 C -0.005719 -0.023641 -0.066296 0.060886 0.019420 -0.011075 27 C 0.013091 -0.022733 0.020983 0.014757 -0.002813 0.033954 28 C -0.008347 -0.008384 0.005054 -0.010923 -0.008424 -0.005099 29 C -0.100922 0.008789 -0.000346 -0.003548 0.003130 0.014005 30 C 0.400738 0.035431 -0.013818 0.002129 0.004818 0.023473 31 C -0.027998 0.018373 -0.032388 -0.002381 0.017055 0.062141 32 H -0.000049 0.002217 -0.006174 -0.000134 0.000011 0.000040 33 H -0.000443 -0.022536 0.019259 0.000243 -0.000316 -0.000641 34 H 0.000142 -0.009724 0.039983 0.014412 0.000749 -0.006409 35 H -0.006252 -0.027941 0.032521 0.007810 -0.034367 -0.017226 36 H -0.000003 -0.000812 -0.001607 -0.000611 0.001302 -0.000395 37 H 0.000000 0.000231 0.000639 0.000414 -0.000367 0.000005 38 H 0.000000 -0.000009 -0.000197 -0.000047 0.000032 0.000000 39 H -0.000000 -0.000004 0.000020 0.000318 -0.000042 -0.000027 40 H 0.000004 0.001012 -0.005840 -0.009293 0.002167 0.001398 41 H 0.001229 0.000948 -0.006777 -0.001673 -0.000190 -0.001050 42 H -0.000135 -0.000010 -0.000326 -0.000087 0.000073 -0.000784 43 H 0.688670 -0.002838 0.000642 0.000293 0.000236 -0.001705 44 H -0.002838 0.753732 -0.119733 -0.003736 0.001540 0.003723 45 H 0.000642 -0.119733 0.866084 0.009281 -0.004538 -0.006672 46 H 0.000293 -0.003736 0.009281 0.679236 -0.026437 -0.053486 47 H 0.000236 0.001540 -0.004538 -0.026437 0.620220 -0.007777 48 H -0.001705 0.003723 -0.006672 -0.053486 -0.007777 0.652707 Mulliken charges: 1 1 S -0.784464 2 F -0.304237 3 F -0.301283 4 O -0.542141 5 N 0.503165 6 N -0.364875 7 N -0.448856 8 N -0.016872 9 N -0.309594 10 C 0.357624 11 C 0.197887 12 C -0.509726 13 C -0.045832 14 C -0.089499 15 C -0.432754 16 C 1.202844 17 C 0.679033 18 C -0.321601 19 C -0.833295 20 C 0.800672 21 C -0.198329 22 C -0.348534 23 C 1.213655 24 C -0.510841 25 C 0.025981 26 C 0.525254 27 C -0.318537 28 C -0.083207 29 C 0.173912 30 C -0.336102 31 C 0.213765 32 H -0.011504 33 H 0.017039 34 H 0.565738 35 H 0.083255 36 H 0.012707 37 H 0.010906 38 H 0.050471 39 H 0.064824 40 H -0.039042 41 H 0.013089 42 H 0.070662 43 H 0.071746 44 H 0.024806 45 H 0.146818 46 H 0.062216 47 H 0.036186 48 H 0.026869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.784464 2 F -0.304237 3 F -0.301283 4 O 0.023597 5 N 0.503165 6 N -0.364875 7 N -0.448856 8 N -0.016872 9 N -0.309594 10 C 0.346121 11 C 0.214926 12 C -0.338102 13 C -0.045832 14 C -0.006243 15 C -0.307483 16 C 1.202844 17 C 0.691739 18 C -0.321601 19 C -0.833295 20 C 0.800672 21 C -0.187423 22 C -0.298063 23 C 1.213655 24 C -0.446016 25 C -0.013061 26 C 0.525254 27 C -0.305448 28 C -0.083207 29 C 0.244574 30 C -0.264356 31 C 0.213765 Electronic spatial extent (au): = 99745.2817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5772 Y= 0.8100 Z= -2.9724 Tot= 11.9801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.6619 YY= -194.3922 ZZ= -232.8957 XY= -94.4447 XZ= -87.2578 YZ= -4.2666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6547 YY= 15.9244 ZZ= -22.5791 XY= -94.4447 XZ= -87.2578 YZ= -4.2666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.4903 YYY= -5090.4543 ZZZ= -3907.5343 XYY= -976.2133 XXY= -1697.2828 XXZ= -1224.7827 XZZ= -976.7481 YZZ= -1550.4673 YYZ= -1178.9715 XYZ= -545.0528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4239.4472 YYYY= -93415.6247 ZZZZ= -58742.9751 XXXY= -2266.4524 XXXZ= -2878.7397 YYYX= -11376.4136 YYYZ= -26975.9548 ZZZX= -12159.9324 ZZZY= -23939.1705 XXYY= -16294.4413 XXZZ= -10999.0352 YYZZ= -21536.9950 XXYZ= -8511.2409 YYXZ= -4821.0998 ZZXY= -5307.1351 N-N= 3.134982744717D+03 E-N=-1.047696460329D+04 KE= 1.788446761155D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\26-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0,-2. 995933,7.980039,6.701043\F,0,-2.023376,10.794023,2.825016\F,0,2.453634 ,9.489754,0.045726\O,0,1.048729,8.394753,4.496553\N,0,1.085627,11.1510 11,5.101072\N,0,2.09916,10.864262,5.943957\N,0,2.720099,12.465439,4.47 002\N,0,-0.528352,7.36166,6.4746\N,0,3.815257,4.274195,11.918044\C,0,3 .051921,11.679442,5.526753\C,0,1.474349,12.097756,4.227889\C,0,-0.1454 79,10.401975,5.141275\C,0,-0.085826,9.166864,4.199561\C,0,-1.387691,8. 318527,4.36846\C,0,-1.373734,7.096054,3.44359\C,0,-1.51834,7.871262,5. 796138\C,0,-2.201461,7.295589,8.058544\C,0,-0.887475,7.03688,7.762692\ C,0,3.017579,4.745692,11.214966\C,0,0.113073,6.454863,8.663755\C,0,-0. 089183,6.42254,10.051707\C,0,0.8581,5.86003,10.892433\C,0,2.036347,5.3 2409,10.351617\C,0,2.254301,5.358984,8.967167\C,0,1.297605,5.92074,8.1 35307\C,0,0.057075,9.646511,2.764079\C,0,1.197642,9.329746,2.02656\C,0 ,1.341938,9.809633,0.732621\C,0,0.382603,10.608165,0.125782\C,0,-0.760 67,10.930799,0.851132\C,0,-0.902508,10.449401,2.143535\H,0,4.019778,11 .711754,6.008369\H,0,0.825618,12.483195,3.454283\H,0,0.860967,7.951812 ,5.348073\H,0,-2.24408,8.95152,4.121464\H,0,-2.739453,7.102573,8.97608 3\H,0,-0.985675,6.857087,10.48278\H,0,0.69838,5.840216,11.965567\H,0,3 .167633,4.944043,8.553195\H,0,1.457863,5.943445,7.062752\H,0,1.969174, 8.7147,2.472977\H,0,0.530395,10.966646,-0.887194\H,0,-1.543315,11.5515 46,0.427777\H,0,-0.972227,11.058487,4.867401\H,0,-0.283421,10.075673,6 .173363\H,0,-0.493024,6.482793,3.647102\H,0,-2.268685,6.487752,3.59769 7\H,0,-1.344299,7.409091,2.396674\\Version=ES64L-G16RevA.03\HF=-1794.6 56893\RMSD=5.598e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 1 days 7 hours 43 minutes 7.2 seconds. Elapsed time: 0 days 7 hours 56 minutes 30.0 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 04:55:44 2024.