Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-36990.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= 36992. 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 12-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= chlorobenzene) ---------------------------------------------------------------------- 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=-40/1,2,3,8; 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 -2.97656 7.927 6.67089 F -1.99774 10.81511 2.82177 F 2.35973 9.38803 -0.06192 O 1.08562 8.42122 4.46123 N 1.12679 11.19297 5.0921 N 2.13372 10.91462 5.95084 N 2.71583 12.6061 4.57489 N -0.49049 7.38194 6.48962 N 3.76603 4.25411 11.99423 C 3.05873 11.7852 5.60146 C 1.49559 12.20063 4.28251 C -0.10279 10.42798 5.11238 C -0.05557 9.19172 4.17559 C -1.34948 8.33642 4.37134 C -1.36323 7.11383 3.44305 C -1.47558 7.87847 5.80137 C -2.19268 7.2313 8.03313 C -0.87324 7.01504 7.76543 C 2.984 4.72323 11.28183 C 0.12201 6.43287 8.68317 C -0.11418 6.37408 10.06077 C 0.81781 5.81235 10.91524 C 2.01369 5.30388 10.39955 C 2.26486 5.36495 9.02644 C 1.3238 5.92585 8.17985 C 0.06532 9.65116 2.72598 C 1.17469 9.30093 1.96073 C 1.27652 9.74201 0.65313 C 0.31046 10.53061 0.05515 C -0.80152 10.8875 0.80725 C -0.9005 10.4455 2.11302 H 4.01238 11.83526 6.10793 H 0.85119 12.60287 3.51425 H 0.92557 7.98564 5.32049 H -2.20785 8.9694 4.13742 H -2.74284 7.00619 8.93391 H -1.02738 6.78542 10.47527 H 0.62836 5.77274 11.98148 H 3.19276 4.97118 8.62832 H 1.5134 5.9683 7.1146 H 1.95243 8.68649 2.39288 H 0.42944 10.85462 -0.97149 H -1.59242 11.50275 0.39542 H -0.92855 11.0827 4.83459 H -0.24518 10.10447 6.14279 H -0.47811 6.49964 3.61635 H -2.25153 6.50615 3.62733 H -1.37266 7.42261 2.39646 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976562 7.927002 6.670885 2 9 0 -1.997742 10.815109 2.821766 3 9 0 2.359728 9.388029 -0.061924 4 8 0 1.085624 8.421218 4.461225 5 7 0 1.126789 11.192974 5.092099 6 7 0 2.133715 10.914624 5.950841 7 7 0 2.715829 12.606097 4.574887 8 7 0 -0.490486 7.381936 6.489622 9 7 0 3.766029 4.254107 11.994226 10 6 0 3.058734 11.785203 5.601464 11 6 0 1.495585 12.200633 4.282506 12 6 0 -0.102793 10.427984 5.112378 13 6 0 -0.055570 9.191720 4.175586 14 6 0 -1.349484 8.336415 4.371343 15 6 0 -1.363230 7.113833 3.443054 16 6 0 -1.475577 7.878470 5.801367 17 6 0 -2.192683 7.231297 8.033130 18 6 0 -0.873242 7.015040 7.765430 19 6 0 2.984001 4.723228 11.281826 20 6 0 0.122007 6.432873 8.683173 21 6 0 -0.114177 6.374077 10.060768 22 6 0 0.817812 5.812351 10.915238 23 6 0 2.013694 5.303881 10.399551 24 6 0 2.264857 5.364952 9.026437 25 6 0 1.323795 5.925848 8.179847 26 6 0 0.065315 9.651159 2.725983 27 6 0 1.174692 9.300928 1.960734 28 6 0 1.276521 9.742005 0.653128 29 6 0 0.310457 10.530612 0.055145 30 6 0 -0.801519 10.887497 0.807249 31 6 0 -0.900500 10.445501 2.113016 32 1 0 4.012379 11.835259 6.107926 33 1 0 0.851194 12.602870 3.514246 34 1 0 0.925572 7.985635 5.320488 35 1 0 -2.207845 8.969400 4.137418 36 1 0 -2.742844 7.006187 8.933913 37 1 0 -1.027378 6.785424 10.475274 38 1 0 0.628361 5.772738 11.981484 39 1 0 3.192757 4.971175 8.628322 40 1 0 1.513401 5.968299 7.114598 41 1 0 1.952433 8.686492 2.392879 42 1 0 0.429435 10.854623 -0.971493 43 1 0 -1.592419 11.502746 0.395417 44 1 0 -0.928553 11.082696 4.834590 45 1 0 -0.245178 10.104470 6.142794 46 1 0 -0.478109 6.499641 3.616346 47 1 0 -2.251531 6.506145 3.627327 48 1 0 -1.372656 7.422606 2.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910699 0.000000 3 F 8.714431 5.416620 0.000000 4 O 4.650613 4.233874 4.797597 0.000000 5 N 5.476918 3.880707 5.598385 2.842944 0.000000 6 N 5.963160 5.183623 6.207650 3.087802 1.352337 7 N 7.660969 5.338429 5.655333 4.492627 2.188486 8 N 2.551573 5.245156 7.420976 2.771033 4.369515 9 N 9.342947 12.664984 13.178983 9.016401 10.136707 10 C 7.242525 5.851133 6.189428 4.063213 2.083890 11 C 6.630865 4.031969 5.247052 3.805783 1.344183 12 C 4.116115 2.997933 5.823995 2.421455 1.448272 13 C 4.044530 2.870584 4.881464 1.406267 2.498597 14 C 2.846558 2.994220 5.875202 2.438241 3.848551 15 C 3.699051 3.806317 5.596182 2.956825 5.055585 16 C 1.735331 4.215985 7.167044 2.941140 4.273325 17 C 1.718774 6.327719 9.534455 4.992165 5.946717 18 C 2.540405 6.335995 8.794921 4.090509 5.348080 19 C 8.188605 11.554280 12.281317 7.987463 9.144374 20 C 3.985330 7.619280 9.498266 4.765178 6.046814 21 C 4.700652 8.699065 10.847719 6.081545 7.032029 22 C 6.073183 9.922662 11.647363 6.966505 7.934451 23 C 6.759169 10.192550 11.235767 6.770733 7.977284 24 C 6.291677 9.293649 9.939439 5.618942 7.123205 25 C 4.977414 7.977876 8.999258 4.484612 6.108651 26 C 5.271431 2.370687 3.620220 2.358993 3.017023 27 C 6.426983 3.619179 2.345856 2.652221 3.658904 28 C 7.589226 4.071282 1.345339 4.035161 4.672493 29 C 7.832707 3.614265 2.349194 4.946106 5.145486 30 C 6.919362 2.344028 3.605184 4.795350 4.708676 31 C 5.605983 1.357526 4.059273 3.681915 3.680157 32 H 8.027247 6.925396 6.840120 4.788862 3.125870 33 H 6.817612 3.433956 5.039828 4.293942 2.133865 34 H 4.129608 4.774442 5.744029 0.976566 3.221750 35 H 2.845343 2.276340 6.218717 3.354444 4.120131 36 H 2.454347 7.240263 10.612940 6.055115 6.874793 37 H 4.424465 8.703801 11.370074 6.580987 7.283235 38 H 6.770435 10.780647 12.692976 7.986102 8.780149 39 H 7.115404 9.736988 9.783809 5.805816 7.448750 40 H 4.918655 7.365331 7.994579 3.638708 5.615799 41 H 6.570628 4.507642 2.585363 2.258270 3.774908 42 H 8.864408 4.503506 2.589256 5.988862 6.112932 43 H 7.354135 2.554271 4.505625 5.761816 5.435887 44 H 4.186254 2.294826 6.136818 3.358538 2.074344 45 H 3.532804 3.821742 6.767374 2.726178 2.042326 46 H 4.196407 4.643695 5.470446 2.617545 5.175028 47 H 3.436241 4.390958 6.571114 3.936940 5.960283 48 H 4.593221 3.475730 4.882336 3.362089 5.265871 6 7 8 9 10 6 N 0.000000 7 N 2.256809 0.000000 8 N 4.433576 6.421723 0.000000 9 N 9.140538 11.220751 7.629017 0.000000 10 C 1.317434 1.358422 5.724906 9.903791 0.000000 11 C 2.200993 1.318667 5.660007 11.303664 2.087023 12 C 2.437582 3.602458 3.365340 10.022194 3.475126 13 C 3.303467 4.415661 2.969719 10.005787 4.296297 14 C 4.612445 5.899016 2.477098 10.046992 5.730595 15 C 5.741396 6.934316 3.180430 10.373518 6.784851 16 C 4.718852 6.436039 1.300248 8.886053 5.988531 17 C 6.051491 8.058623 2.302734 7.749851 7.363996 18 C 5.247979 7.370272 1.381594 6.857718 6.549629 19 C 8.214364 10.353481 6.488914 1.157219 9.063310 20 C 5.621272 7.855865 2.467293 5.384142 6.838767 21 C 6.523886 8.771653 3.729675 4.825819 7.696300 22 C 7.239477 9.484593 4.874558 3.504900 8.302583 23 C 7.161415 9.367073 5.086922 2.591465 8.131499 24 C 6.346286 8.511983 4.253889 3.506461 7.319857 25 C 5.523796 7.717462 2.875529 4.827910 6.632504 26 C 4.034146 4.378964 4.429816 11.345650 4.667236 27 C 4.409614 4.486986 5.192897 11.526335 4.793344 28 C 5.493230 5.065059 6.538876 12.842709 5.642426 29 C 6.183119 5.524629 7.208201 13.923977 6.315749 30 C 5.922235 5.433270 6.683941 13.784513 6.220283 31 C 4.914818 4.879223 5.358005 12.559784 5.444227 32 H 2.098005 2.150684 6.344570 9.601202 1.080948 33 H 3.229865 2.145188 6.157201 12.251864 3.146155 34 H 3.230469 5.010949 1.933015 8.156671 4.366468 35 H 5.091320 6.136734 3.316961 10.938491 6.148905 36 H 6.924986 8.953056 3.344976 7.700967 8.222075 37 H 6.892989 9.094306 4.065649 5.629523 8.090002 38 H 8.066829 10.291258 5.831114 3.485881 9.097313 39 H 6.604170 8.657357 4.894087 3.488859 7.457266 40 H 5.119106 7.208074 2.530717 5.641237 6.205965 41 H 4.201967 4.550520 4.945000 10.729447 4.595751 42 H 7.129297 6.249607 8.280945 14.926806 7.140235 43 H 6.715110 6.102979 7.438727 14.689728 6.986840 44 H 3.263702 3.958499 4.077580 10.951215 4.120688 45 H 2.520382 4.181391 2.755478 9.195422 3.746163 46 H 5.635918 6.957647 3.005713 9.656293 6.662366 47 H 6.638056 7.923506 3.472898 10.549299 7.743680 48 H 6.092823 6.951968 4.187349 11.338548 6.995824 11 12 13 14 15 11 C 0.000000 12 C 2.527011 0.000000 13 C 3.386897 1.551824 0.000000 14 C 4.799426 2.545198 1.563356 0.000000 15 C 5.895171 3.919048 2.562068 1.535127 0.000000 16 C 5.460388 2.976451 2.526699 1.506845 2.481720 17 C 7.236353 4.808039 4.826091 3.916753 4.665896 18 C 6.680754 4.390952 4.277091 3.673236 4.351182 19 C 10.349756 8.951795 8.927769 8.921266 9.276840 20 C 7.383742 5.363024 5.287827 4.937675 5.488942 21 C 8.362320 6.396941 6.525175 6.143803 6.775065 22 C 9.233778 7.471597 7.589851 7.341024 7.892042 23 C 9.233194 7.660949 7.624624 7.539663 7.941813 24 C 8.356027 6.823483 6.599946 6.600224 6.884458 25 C 7.388620 5.631496 5.348147 5.240416 5.573923 26 C 3.311835 2.515273 1.525466 2.537207 2.998826 27 C 3.728523 3.582608 2.535950 3.621158 3.663565 28 C 4.389217 4.717837 3.805915 4.764106 4.653951 29 C 4.697242 5.075127 4.347947 5.118542 5.094461 30 C 4.367886 4.385602 3.844190 4.417132 4.637190 31 C 3.678097 3.103678 2.557356 3.122478 3.617061 32 H 3.130481 4.461634 5.222111 6.633793 7.634827 33 H 1.080397 2.862559 3.591035 4.876498 5.919313 34 H 4.378188 2.658179 1.930824 2.489940 3.086003 35 H 4.917043 2.740303 2.164063 1.091867 2.153751 36 H 8.159788 5.769116 5.885548 4.952575 5.662548 37 H 8.604662 6.548569 6.813277 6.306132 7.047891 38 H 10.066984 8.330097 8.549225 8.270342 8.869597 39 H 8.604160 7.280060 6.942009 7.076628 7.227379 40 H 6.845659 5.148763 4.635720 4.618391 4.802863 41 H 4.016041 3.827848 2.732284 3.865169 3.817034 42 H 5.527470 6.121991 5.430736 6.168616 6.057671 43 H 5.013210 5.061998 4.689608 5.088483 5.348194 44 H 2.725991 1.089814 2.184531 2.816707 4.228143 45 H 3.299216 1.089354 2.176918 2.735608 4.181213 46 H 6.069641 4.220291 2.781830 2.168652 1.091193 47 H 6.848163 4.712035 3.512143 2.171897 1.091934 48 H 5.883327 4.245125 2.833688 2.176182 1.091237 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.228421 1.363582 0.000000 19 C 7.738141 6.606247 5.700506 0.000000 20 C 3.598171 2.533343 1.473666 4.226925 0.000000 21 C 4.717956 3.027595 2.501118 3.716852 1.398931 22 C 5.973287 4.402617 3.771925 2.452132 2.418947 23 C 6.320349 5.196969 4.266270 1.434246 2.792679 24 C 5.541633 4.933514 3.763057 2.452704 2.418696 25 C 4.160094 3.753843 2.486977 3.718179 1.398108 26 C 3.869724 6.254606 5.764203 10.295906 6.771166 27 C 4.878296 7.245452 6.566111 10.540953 7.384109 28 C 6.127901 8.532494 7.914712 11.877408 8.761557 29 C 6.575929 8.988851 8.556219 12.919439 9.553525 30 C 5.869396 8.216842 7.963501 12.729695 9.095425 31 C 4.530375 6.859198 6.612003 11.484809 7.766187 32 H 6.772578 7.962768 7.060533 8.854817 7.138114 33 H 5.741493 7.651098 7.229806 11.268226 8.081979 34 H 2.451172 4.201305 3.186774 7.100562 3.790044 35 H 2.120158 4.265888 4.331646 9.799378 5.703163 36 H 3.489941 1.079241 2.204732 6.597071 2.932393 37 H 4.820896 2.742409 2.723919 4.581958 2.158009 38 H 6.859629 5.067068 4.644700 2.672084 3.401621 39 H 6.183638 5.870721 4.631880 2.673227 3.401334 40 H 3.782502 4.021682 2.686134 4.591150 2.147611 41 H 4.901218 7.149266 6.296229 9.786980 6.927991 42 H 7.639253 10.054215 9.631884 13.937849 10.623510 43 H 6.509480 8.771559 8.658742 13.616879 9.865585 44 H 3.391306 5.163522 5.013852 9.864977 6.126673 45 H 2.566229 3.952375 3.545700 8.111412 4.479841 46 H 2.769554 4.794066 4.199603 8.596594 5.102679 47 H 2.685485 4.465468 4.391190 9.443566 5.585752 48 H 3.436834 5.699223 5.407533 10.257530 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.405811 1.398073 0.000000 24 C 2.783519 2.421089 1.397231 0.000000 25 C 2.409676 2.784109 2.406219 1.384528 0.000000 26 C 8.035581 9.075604 9.032090 7.931285 6.723567 27 C 8.708513 9.616687 9.375177 8.161160 7.077483 28 C 10.088641 10.998341 10.734670 9.499879 8.439004 29 C 10.842951 11.851625 11.714370 10.535075 9.393694 30 C 10.318479 11.425882 11.450522 10.366109 9.137293 31 C 8.964461 10.094443 10.178185 9.144772 7.885505 32 H 7.904298 8.342118 8.066702 7.310021 6.814872 33 H 9.087725 10.044249 10.101192 9.207071 8.159277 34 H 5.113556 6.003000 5.845742 4.732412 3.546440 35 H 6.797442 8.066003 8.394744 7.543183 6.170650 36 H 2.929037 4.246076 5.260285 5.270605 4.274728 37 H 1.083955 2.131939 3.383611 3.867258 3.396450 38 H 2.145256 1.083670 2.154411 3.402457 3.867753 39 H 3.867279 3.402635 2.153633 1.083769 2.146054 40 H 3.390219 3.866915 3.388607 2.140991 1.082824 41 H 8.271316 9.065244 8.692100 7.425249 6.442464 42 H 11.919798 12.917806 12.752304 11.552656 10.432628 43 H 11.041171 12.200674 12.309049 11.271451 10.010167 44 H 7.081471 8.234112 8.545192 7.775734 6.546518 45 H 5.411424 6.506032 6.802069 6.089228 4.906337 46 H 6.455911 7.444837 7.324670 6.170937 4.939801 47 H 6.780478 7.938253 8.093244 7.130952 5.817658 48 H 7.837402 8.942077 8.944602 7.837225 6.554293 26 27 28 29 30 26 C 0.000000 27 C 1.392474 0.000000 28 C 2.402499 1.383745 0.000000 29 C 2.822571 2.426993 1.383027 0.000000 30 C 2.441613 2.784446 2.377847 1.389071 0.000000 31 C 1.392662 2.374797 2.713964 2.389245 1.382094 32 H 5.638009 5.628011 6.451469 7.214048 7.222814 33 H 3.154610 3.663451 4.068347 4.068419 3.605801 34 H 3.200854 3.616629 4.999225 5.880401 5.636752 35 H 2.761195 4.036015 4.987785 5.044223 4.092295 36 H 7.308901 8.320946 9.602676 10.028796 9.212816 37 H 8.334142 9.147364 10.513034 11.153265 10.504700 38 H 10.051043 10.637764 12.021100 12.844298 12.372099 39 H 8.156025 8.202200 9.488756 10.616702 10.588970 40 H 5.909345 6.146825 7.486492 8.491034 8.327065 41 H 2.145403 1.081278 2.144224 3.400274 3.865604 42 H 3.905411 3.401078 2.143564 1.083109 2.163389 43 H 3.407051 3.867185 3.376010 2.163739 1.083356 44 H 2.735561 3.982133 4.913698 4.968203 4.034069 45 H 3.460707 4.489024 5.708185 6.127789 5.421318 46 H 3.319657 3.649659 4.729938 5.436241 5.220048 47 H 4.008904 4.725182 5.635938 5.959916 5.408477 48 H 2.672601 3.194828 3.928987 4.239611 3.854509 31 32 33 34 35 31 C 0.000000 32 H 6.482832 0.000000 33 H 3.112253 4.160468 0.000000 34 H 4.435466 4.996803 4.958518 0.000000 35 H 2.825992 7.126516 4.790425 3.490809 0.000000 36 H 7.857974 8.771498 8.579788 5.241511 5.210258 37 H 9.129054 8.365029 9.264320 5.641484 6.806737 38 H 11.025370 9.094197 10.880923 7.025248 8.932641 39 H 9.443104 7.357977 9.480478 5.016858 8.082111 40 H 7.133588 6.455966 7.577505 2.762973 5.631863 41 H 3.363282 5.287692 4.219977 3.180651 4.520107 42 H 3.383830 7.994830 4.832815 6.932984 6.050643 43 H 2.132291 8.009812 4.112008 6.554897 4.560610 44 H 2.795312 5.157572 2.687329 3.642206 2.566838 45 H 4.096933 4.596046 3.788575 2.556620 3.026876 46 H 4.243610 7.405489 6.247149 2.661315 3.059937 47 H 4.431360 8.590075 6.841765 3.892257 2.515895 48 H 3.072648 7.889558 5.747182 3.761492 2.474079 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.708939 2.456761 0.000000 39 H 6.282199 4.950987 4.296781 0.000000 40 H 4.743705 4.291549 4.950568 2.471002 0.000000 41 H 8.225216 8.821476 10.108634 7.363609 5.465890 42 H 11.090125 12.235569 13.915629 11.593419 9.509785 43 H 9.718458 11.143425 13.114946 11.547296 9.242490 44 H 6.059210 7.091800 9.038680 8.290253 6.108898 45 H 4.860868 5.513464 7.322382 6.659427 4.598360 46 H 5.801908 6.886818 8.469250 6.397763 4.060321 47 H 5.352690 6.962106 8.866995 7.550255 5.159947 48 H 6.692472 8.111260 9.929699 8.104855 5.718847 41 42 43 44 45 41 H 0.000000 42 H 4.282443 0.000000 43 H 4.948446 2.525153 0.000000 44 H 4.472564 5.967139 4.508150 0.000000 45 H 4.571873 7.185465 6.066513 1.770685 0.000000 46 H 3.490949 6.390444 6.053687 4.763550 4.408173 47 H 4.893985 6.873571 5.987127 4.914527 4.827108 48 H 3.557195 5.135109 4.549724 4.420180 4.743275 46 47 48 46 H 0.000000 47 H 1.773468 0.000000 48 H 1.772065 1.768437 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): 0.2302374 0.0724397 0.0654546 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 3121.4780456903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2215 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1520. Error on total polarization charges = 0.01921 SCF Done: E(RCAM-B3LYP) = -1795.21031241 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0029 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 0.12027469D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2215 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1520. 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 2 was old state 7 New state 4 was old state 2 New state 5 was old state 10 New state 6 was old state 12 New state 7 was old state 16 New state 8 was old state 4 New state 9 was old state 8 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 162 NMult 150 NNew 12 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9419 1.0617 -1.4738 7.0702 0.7810 2 -0.0629 -0.1758 0.6933 0.5155 0.0620 3 0.1799 -0.6618 1.1850 1.8746 0.2396 4 -0.1182 -0.0241 -0.0132 0.0147 0.0019 5 0.1037 0.1202 -0.3614 0.1558 0.0219 6 -0.0513 0.0728 0.2187 0.0557 0.0079 7 0.7768 -0.4918 0.2749 0.9208 0.1326 8 0.7442 -0.0828 -1.2654 2.1619 0.3157 9 0.0560 -0.1022 0.3829 0.1602 0.0237 10 -0.4301 -0.0506 0.3711 0.3253 0.0495 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3218 -0.1754 0.2437 0.1937 0.7792 2 0.0118 0.0317 -0.1248 0.0167 0.0618 3 -0.0332 0.1273 -0.2289 0.0697 0.2424 4 0.0240 0.0041 0.0036 0.0006 0.0021 5 -0.0220 -0.0260 0.0758 0.0069 0.0219 6 0.0118 -0.0128 -0.0453 0.0024 0.0074 7 -0.1682 0.1068 -0.0594 0.0432 0.1334 8 -0.1631 0.0193 0.2787 0.1047 0.3186 9 -0.0123 0.0227 -0.0842 0.0078 0.0233 10 0.0980 0.0121 -0.0847 0.0169 0.0494 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7850 5.1050 -3.8818 2 -2.1341 -0.1735 -0.2791 3 -5.1111 -1.3292 0.1999 4 -0.2880 -0.7267 -0.7960 5 0.8241 -0.0811 -0.4321 6 -0.0313 0.4802 -0.1183 7 -2.7216 -3.2739 1.8377 8 2.9246 -3.7142 2.0170 9 -1.5900 -0.3235 0.1338 10 -0.8922 1.8075 -1.4930 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0269 -4.2378 8.2938 3.6487 5.7934 -0.0817 2 -0.1158 0.9303 -3.6363 0.2435 0.0224 -1.1932 3 -1.0527 3.8059 -3.9010 -0.0234 -0.5954 -2.2461 4 -0.5033 -0.3300 -1.1742 0.9313 -0.2900 1.1192 5 -0.1127 -0.7910 2.1446 -0.4687 -0.2071 0.8124 6 0.0200 -0.3986 -1.6930 0.1271 0.1722 -0.5617 7 -0.7124 2.5149 -1.5162 -1.6410 -3.1035 1.0613 8 -0.0742 0.2681 8.9308 -1.9100 -2.3019 3.7316 9 -0.0805 0.6042 -0.8650 -0.3640 -0.0455 -1.5004 10 0.1946 0.7691 -2.6447 1.1750 1.3957 -1.2382 <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 1 136.3629 -0.6134 -50.3883 28.4537 89.70 2 -3.4804 51.0936 -31.0982 5.5050 89.14 3 -246.8209 356.8330 -276.2996 -55.4292 91.85 4 -2.3874 25.0381 -69.3611 -15.5701 117.73 5 -120.1672 -55.7522 12.1595 -54.5867 128.91 6 -7.2310 6.8388 -3.4829 -1.2917 92.78 7 -48.9250 118.7148 -73.2260 -1.1454 90.06 8 4.0754 14.3480 24.6487 14.3574 89.54 9 20.8497 -6.2278 -11.5998 1.0073 89.62 10 49.4695 26.8206 112.6967 62.9956 79.22 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7944.1783 -3832.8997 -4045.6031 21.8918 2 -94.8814 -21.5692 136.8088 6.7861 3 650.2984 -622.0311 -167.5012 -46.4113 4 -24.0618 -12.3990 -7.4475 -14.6361 5 -60.4053 6.8928 -110.4364 -54.6497 6 -1.1341 -24.7127 18.2848 -2.5207 7 1495.0377 -1138.5159 -357.2486 -0.2423 8 -1539.0604 -217.5853 1804.9215 16.0919 9 62.9187 -23.3841 -36.2378 1.0989 10 -271.3728 64.6126 391.8091 61.6830 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6248 -0.1862 -0.3592 1.1702 0.7801 2 -0.0007 -0.0056 -0.0865 0.0928 0.0619 3 -0.0060 -0.0843 -0.2712 0.3615 0.2410 4 -0.0028 -0.0001 -0.0000 0.0030 0.0020 5 -0.0023 -0.0031 -0.0274 0.0328 0.0219 6 -0.0006 -0.0009 -0.0099 0.0114 0.0076 7 -0.1306 -0.0525 -0.0163 0.1995 0.1330 8 -0.1214 -0.0016 -0.3527 0.4757 0.3171 9 -0.0007 -0.0023 -0.0322 0.0353 0.0235 10 -0.0421 -0.0006 -0.0314 0.0742 0.0495 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5091 eV 274.97 nm f=0.7810 =0.000 113 -> 114 0.68508 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04460717 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 4.9078 eV 252.63 nm f=0.0620 =0.000 109 -> 114 0.49123 113 -> 115 0.36564 113 -> 116 -0.16398 113 -> 117 0.14200 113 -> 118 -0.16479 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2160 eV 237.70 nm f=0.2396 =0.000 108 -> 115 0.10256 109 -> 114 -0.22108 110 -> 120 0.11755 112 -> 115 -0.11951 112 -> 116 -0.30794 113 -> 115 0.44724 113 -> 117 -0.14194 113 -> 118 0.18977 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2617 eV 235.64 nm f=0.0019 =0.000 109 -> 114 -0.13567 110 -> 120 -0.21756 112 -> 115 0.21335 112 -> 116 0.46075 113 -> 115 0.25996 113 -> 116 -0.11898 113 -> 118 0.13726 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7284 eV 216.44 nm f=0.0219 =0.000 103 -> 114 0.11610 103 -> 115 0.14185 105 -> 114 -0.12115 105 -> 115 -0.17595 107 -> 114 0.30918 107 -> 115 0.38416 107 -> 117 -0.11058 107 -> 118 0.16382 112 -> 114 0.10123 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7794 eV 214.53 nm f=0.0079 =0.000 107 -> 115 0.10676 113 -> 118 0.27766 113 -> 119 0.23760 113 -> 122 -0.25928 113 -> 124 -0.24583 113 -> 125 0.20155 113 -> 127 -0.11406 113 -> 131 -0.17584 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8758 eV 211.01 nm f=0.1326 =0.000 104 -> 115 0.17340 106 -> 114 0.13188 108 -> 114 0.42583 109 -> 114 -0.19561 110 -> 114 0.17665 111 -> 114 0.14577 112 -> 114 -0.15558 113 -> 117 0.18995 113 -> 118 -0.16409 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9607 eV 208.00 nm f=0.3157 =0.000 108 -> 114 -0.25764 109 -> 114 -0.31284 113 -> 115 0.11024 113 -> 116 -0.13696 113 -> 117 0.37544 113 -> 118 -0.18611 113 -> 119 0.15817 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0323 eV 205.53 nm f=0.0237 =0.000 110 -> 115 0.19302 110 -> 116 0.40337 112 -> 115 -0.10721 112 -> 120 0.41852 112 -> 123 -0.15154 113 -> 116 0.10566 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2122 eV 199.58 nm f=0.0495 =0.000 113 -> 116 0.13286 113 -> 117 0.37998 113 -> 118 0.38429 113 -> 121 0.15092 113 -> 131 0.16696 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97491 -24.78456 -24.77617 -19.20381 -14.48279 Alpha occ. eigenvalues -- -14.41903 -14.41161 -14.40030 -14.38716 -10.34968 Alpha occ. eigenvalues -- -10.34607 -10.34138 -10.33722 -10.31934 -10.30779 Alpha occ. eigenvalues -- -10.30262 -10.30242 -10.30220 -10.29763 -10.29399 Alpha occ. eigenvalues -- -10.28954 -10.28539 -10.28454 -10.27953 -10.27883 Alpha occ. eigenvalues -- -10.27488 -10.27260 -10.27209 -10.26907 -10.26896 Alpha occ. eigenvalues -- -10.24472 -8.06332 -6.02705 -6.02319 -6.02047 Alpha occ. eigenvalues -- -1.32999 -1.32369 -1.17863 -1.13233 -1.07923 Alpha occ. eigenvalues -- -1.00949 -1.00026 -0.97735 -0.97672 -0.93914 Alpha occ. eigenvalues -- -0.92061 -0.90606 -0.89486 -0.87166 -0.85936 Alpha occ. eigenvalues -- -0.85143 -0.83343 -0.82331 -0.76487 -0.74978 Alpha occ. eigenvalues -- -0.73447 -0.72470 -0.71633 -0.71288 -0.69493 Alpha occ. eigenvalues -- -0.68162 -0.67746 -0.64867 -0.64702 -0.63224 Alpha occ. eigenvalues -- -0.62535 -0.62231 -0.60776 -0.60222 -0.58519 Alpha occ. eigenvalues -- -0.57461 -0.57006 -0.56261 -0.55769 -0.55356 Alpha occ. eigenvalues -- -0.54341 -0.54014 -0.53068 -0.52787 -0.52477 Alpha occ. eigenvalues -- -0.51593 -0.51384 -0.51278 -0.50711 -0.50243 Alpha occ. eigenvalues -- -0.49607 -0.48727 -0.48336 -0.47946 -0.47066 Alpha occ. eigenvalues -- -0.46202 -0.45740 -0.45534 -0.44875 -0.44496 Alpha occ. eigenvalues -- -0.44061 -0.43809 -0.43146 -0.42648 -0.41792 Alpha occ. eigenvalues -- -0.41368 -0.41111 -0.37717 -0.36877 -0.36352 Alpha occ. eigenvalues -- -0.36055 -0.35954 -0.35502 -0.33867 -0.33468 Alpha occ. eigenvalues -- -0.33115 -0.31355 -0.29558 Alpha virt. eigenvalues -- -0.03783 -0.00523 0.00347 0.00982 0.01293 Alpha virt. eigenvalues -- 0.01686 0.02165 0.02209 0.02627 0.02762 Alpha virt. eigenvalues -- 0.02915 0.03587 0.03874 0.04440 0.04490 Alpha virt. eigenvalues -- 0.04679 0.04828 0.05009 0.05608 0.05853 Alpha virt. eigenvalues -- 0.06188 0.06469 0.06672 0.06759 0.07272 Alpha virt. eigenvalues -- 0.07464 0.07544 0.07762 0.08103 0.08668 Alpha virt. eigenvalues -- 0.08888 0.09198 0.09542 0.09908 0.10122 Alpha virt. eigenvalues -- 0.10266 0.10667 0.10810 0.11248 0.11571 Alpha virt. eigenvalues -- 0.11800 0.12105 0.12422 0.12459 0.12678 Alpha virt. eigenvalues -- 0.12836 0.13067 0.13172 0.13539 0.13862 Alpha virt. eigenvalues -- 0.14169 0.14247 0.14423 0.14579 0.14613 Alpha virt. eigenvalues -- 0.14825 0.14918 0.15101 0.15459 0.15500 Alpha virt. eigenvalues -- 0.15680 0.15928 0.16164 0.16615 0.16689 Alpha virt. eigenvalues -- 0.16849 0.17013 0.17147 0.17205 0.17534 Alpha virt. eigenvalues -- 0.17907 0.18207 0.18460 0.18527 0.18667 Alpha virt. eigenvalues -- 0.18890 0.19094 0.19390 0.19673 0.19957 Alpha virt. eigenvalues -- 0.20200 0.20367 0.20600 0.20836 0.20864 Alpha virt. eigenvalues -- 0.21185 0.21544 0.21634 0.21926 0.22195 Alpha virt. eigenvalues -- 0.22603 0.22670 0.22939 0.23270 0.23461 Alpha virt. eigenvalues -- 0.23584 0.23831 0.24034 0.24317 0.24610 Alpha virt. eigenvalues -- 0.24802 0.24870 0.25289 0.25685 0.26003 Alpha virt. eigenvalues -- 0.26164 0.26350 0.26382 0.26704 0.27042 Alpha virt. eigenvalues -- 0.27469 0.27601 0.27692 0.27825 0.28194 Alpha virt. eigenvalues -- 0.28335 0.28647 0.28814 0.29117 0.29279 Alpha virt. eigenvalues -- 0.29463 0.29599 0.29870 0.30049 0.30261 Alpha virt. eigenvalues -- 0.30341 0.30614 0.30799 0.30872 0.31252 Alpha virt. eigenvalues -- 0.31402 0.31686 0.31733 0.31955 0.32273 Alpha virt. eigenvalues -- 0.32524 0.32648 0.32910 0.33135 0.33426 Alpha virt. eigenvalues -- 0.33565 0.33836 0.34161 0.34438 0.34683 Alpha virt. eigenvalues -- 0.34805 0.35244 0.35682 0.35810 0.35912 Alpha virt. eigenvalues -- 0.36724 0.36859 0.36904 0.37066 0.37530 Alpha virt. eigenvalues -- 0.37603 0.37885 0.38106 0.38653 0.38851 Alpha virt. eigenvalues -- 0.39345 0.39528 0.39666 0.40191 0.40411 Alpha virt. eigenvalues -- 0.40558 0.41448 0.41612 0.41861 0.42088 Alpha virt. eigenvalues -- 0.42704 0.42854 0.43037 0.43730 0.44091 Alpha virt. eigenvalues -- 0.44353 0.44806 0.44980 0.45023 0.45388 Alpha virt. eigenvalues -- 0.45662 0.45788 0.45854 0.46635 0.46902 Alpha virt. eigenvalues -- 0.47122 0.47408 0.48285 0.48567 0.48875 Alpha virt. eigenvalues -- 0.49116 0.49436 0.49656 0.50150 0.50422 Alpha virt. eigenvalues -- 0.50607 0.51215 0.51274 0.51514 0.51863 Alpha virt. eigenvalues -- 0.52172 0.52253 0.52828 0.53150 0.53665 Alpha virt. eigenvalues -- 0.53754 0.54011 0.54189 0.54793 0.55253 Alpha virt. eigenvalues -- 0.55388 0.55775 0.56019 0.56346 0.56700 Alpha virt. eigenvalues -- 0.57423 0.57977 0.58263 0.58516 0.58922 Alpha virt. eigenvalues -- 0.59592 0.59627 0.60194 0.60597 0.60692 Alpha virt. eigenvalues -- 0.60974 0.61358 0.62336 0.62395 0.62575 Alpha virt. eigenvalues -- 0.63054 0.63641 0.63931 0.64110 0.64144 Alpha virt. eigenvalues -- 0.64508 0.65050 0.65154 0.65637 0.66161 Alpha virt. eigenvalues -- 0.66542 0.66667 0.67075 0.67668 0.67904 Alpha virt. eigenvalues -- 0.68231 0.68335 0.68778 0.69143 0.69458 Alpha virt. eigenvalues -- 0.69802 0.70248 0.70313 0.70882 0.71104 Alpha virt. eigenvalues -- 0.71559 0.71923 0.72109 0.72150 0.72551 Alpha virt. eigenvalues -- 0.72929 0.73147 0.73699 0.73990 0.74246 Alpha virt. eigenvalues -- 0.74598 0.75156 0.75376 0.75654 0.76430 Alpha virt. eigenvalues -- 0.76610 0.77227 0.77502 0.77800 0.78166 Alpha virt. eigenvalues -- 0.78408 0.78651 0.78772 0.79011 0.79418 Alpha virt. eigenvalues -- 0.79644 0.80000 0.80395 0.80643 0.80848 Alpha virt. eigenvalues -- 0.81094 0.81353 0.82153 0.82227 0.82434 Alpha virt. eigenvalues -- 0.82594 0.83172 0.83417 0.83803 0.84102 Alpha virt. eigenvalues -- 0.84156 0.84743 0.85274 0.85452 0.86092 Alpha virt. eigenvalues -- 0.86279 0.86724 0.86903 0.86948 0.87519 Alpha virt. eigenvalues -- 0.87767 0.88117 0.88579 0.88723 0.88943 Alpha virt. eigenvalues -- 0.89647 0.89926 0.90321 0.90639 0.91285 Alpha virt. eigenvalues -- 0.91760 0.92111 0.92243 0.92571 0.92815 Alpha virt. eigenvalues -- 0.93432 0.93652 0.93915 0.94066 0.94373 Alpha virt. eigenvalues -- 0.94716 0.94810 0.94959 0.95480 0.95980 Alpha virt. eigenvalues -- 0.96213 0.96479 0.97279 0.97500 0.97784 Alpha virt. eigenvalues -- 0.98063 0.98400 0.98627 0.99325 0.99403 Alpha virt. eigenvalues -- 0.99798 1.00021 1.00358 1.00719 1.01010 Alpha virt. eigenvalues -- 1.01623 1.02007 1.02645 1.02727 1.02942 Alpha virt. eigenvalues -- 1.03532 1.03959 1.04224 1.04677 1.04822 Alpha virt. eigenvalues -- 1.05121 1.05461 1.05856 1.06369 1.06939 Alpha virt. eigenvalues -- 1.07614 1.07625 1.07921 1.08537 1.08894 Alpha virt. eigenvalues -- 1.09350 1.10000 1.10404 1.10636 1.11064 Alpha virt. eigenvalues -- 1.11298 1.12342 1.12507 1.13055 1.13444 Alpha virt. eigenvalues -- 1.14103 1.14739 1.15213 1.15357 1.16053 Alpha virt. eigenvalues -- 1.16151 1.16669 1.16932 1.17332 1.17624 Alpha virt. eigenvalues -- 1.18394 1.19518 1.20555 1.20871 1.21579 Alpha virt. eigenvalues -- 1.22062 1.22270 1.22620 1.23243 1.23669 Alpha virt. eigenvalues -- 1.24073 1.24505 1.25221 1.25344 1.25966 Alpha virt. eigenvalues -- 1.26245 1.26742 1.27589 1.28030 1.28555 Alpha virt. eigenvalues -- 1.29230 1.29768 1.30216 1.30925 1.31110 Alpha virt. eigenvalues -- 1.31903 1.32266 1.32742 1.33256 1.33791 Alpha virt. eigenvalues -- 1.34942 1.35227 1.35514 1.36378 1.36780 Alpha virt. eigenvalues -- 1.37493 1.38203 1.38897 1.39564 1.39762 Alpha virt. eigenvalues -- 1.40237 1.40885 1.41219 1.42070 1.42537 Alpha virt. eigenvalues -- 1.42805 1.44297 1.44640 1.44964 1.45586 Alpha virt. eigenvalues -- 1.46172 1.47082 1.47254 1.47951 1.48112 Alpha virt. eigenvalues -- 1.48715 1.49529 1.49737 1.49847 1.50068 Alpha virt. eigenvalues -- 1.51006 1.51504 1.51570 1.52361 1.53267 Alpha virt. eigenvalues -- 1.53745 1.54109 1.55062 1.55186 1.56095 Alpha virt. eigenvalues -- 1.56240 1.57470 1.57641 1.57983 1.58680 Alpha virt. eigenvalues -- 1.59190 1.59275 1.60346 1.61866 1.62459 Alpha virt. eigenvalues -- 1.63100 1.63368 1.63804 1.64188 1.65348 Alpha virt. eigenvalues -- 1.66277 1.66653 1.67279 1.68309 1.69615 Alpha virt. eigenvalues -- 1.70483 1.71268 1.72811 1.73291 1.73605 Alpha virt. eigenvalues -- 1.74325 1.74884 1.75518 1.77175 1.77480 Alpha virt. eigenvalues -- 1.77876 1.78742 1.79139 1.79902 1.80331 Alpha virt. eigenvalues -- 1.82158 1.82957 1.83790 1.83940 1.85569 Alpha virt. eigenvalues -- 1.85790 1.86113 1.86305 1.87819 1.88465 Alpha virt. eigenvalues -- 1.89938 1.90634 1.91396 1.92548 1.93323 Alpha virt. eigenvalues -- 1.93529 1.94248 1.94979 1.95416 1.96690 Alpha virt. eigenvalues -- 1.96735 1.97354 1.99366 2.00660 2.01971 Alpha virt. eigenvalues -- 2.02784 2.03280 2.04648 2.05813 2.06115 Alpha virt. eigenvalues -- 2.06340 2.07617 2.08307 2.08810 2.10201 Alpha virt. eigenvalues -- 2.10914 2.11067 2.12256 2.12651 2.13268 Alpha virt. eigenvalues -- 2.14430 2.14949 2.16265 2.16475 2.17150 Alpha virt. eigenvalues -- 2.17754 2.19181 2.20839 2.21584 2.22251 Alpha virt. eigenvalues -- 2.22766 2.24275 2.24638 2.25468 2.26323 Alpha virt. eigenvalues -- 2.27981 2.29649 2.31141 2.31938 2.33363 Alpha virt. eigenvalues -- 2.34115 2.35563 2.36564 2.36919 2.37606 Alpha virt. eigenvalues -- 2.39274 2.40433 2.41566 2.42662 2.43280 Alpha virt. eigenvalues -- 2.44490 2.45239 2.46435 2.47546 2.47914 Alpha virt. eigenvalues -- 2.48986 2.51265 2.51646 2.52346 2.53809 Alpha virt. eigenvalues -- 2.54427 2.55811 2.56407 2.57494 2.59161 Alpha virt. eigenvalues -- 2.59882 2.60532 2.60992 2.62035 2.62166 Alpha virt. eigenvalues -- 2.63724 2.65150 2.66929 2.67616 2.68531 Alpha virt. eigenvalues -- 2.70094 2.71421 2.72425 2.73053 2.74150 Alpha virt. eigenvalues -- 2.75215 2.76728 2.77840 2.80738 2.82019 Alpha virt. eigenvalues -- 2.83184 2.84268 2.86094 2.88567 2.89116 Alpha virt. eigenvalues -- 2.90024 2.91641 2.94625 2.94813 2.94967 Alpha virt. eigenvalues -- 2.95393 2.95717 2.96687 2.97506 2.98264 Alpha virt. eigenvalues -- 2.99297 2.99733 3.00286 3.01289 3.01668 Alpha virt. eigenvalues -- 3.02529 3.02817 3.03386 3.04094 3.04429 Alpha virt. eigenvalues -- 3.07421 3.07569 3.09551 3.09630 3.10791 Alpha virt. eigenvalues -- 3.13213 3.13773 3.15305 3.15932 3.17018 Alpha virt. eigenvalues -- 3.17348 3.18638 3.19720 3.19960 3.20728 Alpha virt. eigenvalues -- 3.21528 3.22171 3.23466 3.24402 3.24822 Alpha virt. eigenvalues -- 3.25138 3.26152 3.27598 3.29190 3.29916 Alpha virt. eigenvalues -- 3.30831 3.31796 3.33329 3.33619 3.34650 Alpha virt. eigenvalues -- 3.35602 3.35984 3.36251 3.37569 3.37917 Alpha virt. eigenvalues -- 3.39325 3.39619 3.40201 3.41416 3.42090 Alpha virt. eigenvalues -- 3.42478 3.42940 3.43325 3.44671 3.46155 Alpha virt. eigenvalues -- 3.46195 3.46583 3.47131 3.47754 3.47982 Alpha virt. eigenvalues -- 3.48712 3.49027 3.49911 3.50561 3.50857 Alpha virt. eigenvalues -- 3.51319 3.51903 3.52374 3.53402 3.54205 Alpha virt. eigenvalues -- 3.54280 3.54622 3.55344 3.55752 3.56174 Alpha virt. eigenvalues -- 3.57023 3.58290 3.58761 3.59208 3.60146 Alpha virt. eigenvalues -- 3.60498 3.61458 3.62411 3.62786 3.63817 Alpha virt. eigenvalues -- 3.64377 3.64795 3.65654 3.65934 3.66222 Alpha virt. eigenvalues -- 3.67289 3.67443 3.67658 3.68490 3.68777 Alpha virt. eigenvalues -- 3.69839 3.70086 3.70729 3.71419 3.72072 Alpha virt. eigenvalues -- 3.72242 3.72556 3.73051 3.73953 3.74376 Alpha virt. eigenvalues -- 3.75188 3.75728 3.76215 3.76530 3.77349 Alpha virt. eigenvalues -- 3.78276 3.78461 3.78828 3.79080 3.80698 Alpha virt. eigenvalues -- 3.80888 3.82241 3.83388 3.83789 3.84677 Alpha virt. eigenvalues -- 3.84749 3.85363 3.85743 3.86570 3.87638 Alpha virt. eigenvalues -- 3.88539 3.89925 3.90622 3.90714 3.92020 Alpha virt. eigenvalues -- 3.92817 3.93868 3.94399 3.94781 3.95214 Alpha virt. eigenvalues -- 3.96160 3.96535 3.98008 3.98926 3.99397 Alpha virt. eigenvalues -- 4.00057 4.01639 4.04103 4.04648 4.04897 Alpha virt. eigenvalues -- 4.07326 4.08086 4.08264 4.09082 4.10584 Alpha virt. eigenvalues -- 4.11763 4.12566 4.13673 4.13867 4.14228 Alpha virt. eigenvalues -- 4.14801 4.15345 4.16287 4.17412 4.18749 Alpha virt. eigenvalues -- 4.19888 4.20254 4.22513 4.23492 4.23917 Alpha virt. eigenvalues -- 4.25511 4.27017 4.27102 4.28743 4.30316 Alpha virt. eigenvalues -- 4.32345 4.32706 4.36574 4.38957 4.40097 Alpha virt. eigenvalues -- 4.43757 4.46824 4.49117 4.51415 4.58093 Alpha virt. eigenvalues -- 4.58680 4.59569 4.61780 4.64231 4.66441 Alpha virt. eigenvalues -- 4.71544 4.75547 4.76530 4.82438 4.87148 Alpha virt. eigenvalues -- 4.88613 4.89262 4.89630 4.91551 4.93600 Alpha virt. eigenvalues -- 4.97056 5.03441 5.06420 5.09090 5.10789 Alpha virt. eigenvalues -- 5.12709 5.13586 5.15013 5.17305 5.18306 Alpha virt. eigenvalues -- 5.19223 5.20148 5.22207 5.24334 5.26166 Alpha virt. eigenvalues -- 5.28594 5.30091 5.33754 5.36352 5.37521 Alpha virt. eigenvalues -- 5.39286 5.42521 5.44150 5.48865 5.54679 Alpha virt. eigenvalues -- 5.60095 5.61632 5.67941 5.70794 5.76359 Alpha virt. eigenvalues -- 5.83173 5.87832 6.02968 6.04030 6.43265 Alpha virt. eigenvalues -- 6.50763 6.58175 6.69741 6.85074 6.91461 Alpha virt. eigenvalues -- 7.07694 7.20681 7.24774 7.36382 7.59793 Alpha virt. eigenvalues -- 8.24274 8.33931 8.34530 8.35409 8.37653 Alpha virt. eigenvalues -- 8.38244 8.43060 8.43772 8.44278 8.45660 Alpha virt. eigenvalues -- 8.48167 8.49358 8.50310 8.51357 8.51694 Alpha virt. eigenvalues -- 8.54679 8.57284 8.57512 8.58232 8.59202 Alpha virt. eigenvalues -- 8.60183 8.60872 8.61719 8.63291 8.63578 Alpha virt. eigenvalues -- 8.64750 8.66047 8.66770 8.67919 8.70232 Alpha virt. eigenvalues -- 8.74083 8.74773 8.75343 8.77174 8.77522 Alpha virt. eigenvalues -- 8.78887 8.79017 8.81853 8.83426 8.84372 Alpha virt. eigenvalues -- 8.84858 8.86271 8.86868 8.89289 8.91771 Alpha virt. eigenvalues -- 8.92125 8.94142 8.95746 8.98161 8.98874 Alpha virt. eigenvalues -- 9.02564 9.05868 9.15433 9.22568 9.26877 Alpha virt. eigenvalues -- 9.28889 9.32756 9.35784 9.58254 9.66045 Alpha virt. eigenvalues -- 9.83336 9.88067 17.42072 17.81242 17.92768 Alpha virt. eigenvalues -- 23.77138 23.79624 23.92819 23.98119 24.05361 Alpha virt. eigenvalues -- 24.08068 24.09567 24.09910 24.11033 24.13124 Alpha virt. eigenvalues -- 24.14097 24.14777 24.16462 24.17580 24.21279 Alpha virt. eigenvalues -- 24.23499 24.25001 24.26323 24.27582 24.31802 Alpha virt. eigenvalues -- 24.32799 24.36584 35.67313 35.68751 35.79521 Alpha virt. eigenvalues -- 35.81134 35.93928 50.23308 66.90952 66.95033 Alpha virt. eigenvalues -- 189.39699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.175137 -0.006193 0.000007 0.018539 -0.010319 -0.005042 2 F -0.006193 9.296392 0.000171 -0.004106 -0.000619 -0.001900 3 F 0.000007 0.000171 9.355381 0.003044 0.000670 0.000088 4 O 0.018539 -0.004106 0.003044 8.427156 0.040440 -0.036558 5 N -0.010319 -0.000619 0.000670 0.040440 6.706272 -0.229297 6 N -0.005042 -0.001900 0.000088 -0.036558 -0.229297 7.472713 7 N 0.000321 -0.000173 0.000863 -0.004980 0.022665 -0.022712 8 N -0.196644 -0.000075 -0.000024 0.024192 -0.007293 0.006699 9 N 0.000038 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004448 -0.002421 0.000967 0.014757 -0.014150 0.283374 11 C -0.009402 -0.007236 -0.010640 -0.023626 0.341459 -0.134582 12 C 0.145448 -0.076200 -0.000606 -0.023255 -0.286141 -0.082927 13 C 0.077271 -0.124348 -0.034759 0.165957 -0.119589 -0.012251 14 C 0.134467 -0.027487 0.003476 -0.083736 0.011048 -0.023204 15 C -0.083680 -0.030309 -0.003743 0.107483 -0.004597 -0.000801 16 C -0.982717 0.026077 0.000090 -0.017910 0.016036 0.002457 17 C -2.704369 -0.002329 -0.000004 -0.056079 0.006863 0.021662 18 C 2.280431 0.005614 0.000015 -0.013813 0.000137 -0.017495 19 C -0.012610 -0.000000 -0.000000 -0.000197 -0.000184 0.000263 20 C 0.262501 -0.000049 -0.000002 0.010084 0.000424 0.000539 21 C -0.195842 -0.000017 -0.000000 0.000708 0.000195 0.002182 22 C -0.028722 -0.000002 -0.000000 0.002413 -0.000227 0.000545 23 C -0.025457 -0.000001 0.000000 0.001098 -0.000715 0.000661 24 C -0.046397 -0.000003 0.000002 -0.006015 0.001023 -0.001318 25 C 0.283463 0.000085 -0.000001 0.022015 -0.002007 -0.008513 26 C -0.028041 0.007810 -0.062988 -0.075461 0.025120 0.090102 27 C 0.037000 0.030703 -0.020436 -0.052478 0.126078 0.029649 28 C 0.017802 -0.001058 0.252964 0.065689 0.037057 -0.011236 29 C -0.005049 0.084637 -0.165295 0.026224 0.024989 0.009578 30 C -0.025849 0.036870 0.028763 -0.010909 0.028991 -0.014026 31 C -0.090482 0.124032 0.020013 -0.048241 0.084947 -0.008048 32 H 0.000322 -0.000064 -0.000017 0.001137 0.013157 -0.037999 33 H -0.000467 0.003539 -0.001035 -0.001469 -0.052164 0.005475 34 H 0.003934 -0.002224 0.000639 0.073753 -0.076138 0.109347 35 H -0.148394 0.020044 0.000168 -0.012384 -0.003142 -0.006464 36 H -0.188570 -0.000044 -0.000000 -0.000050 -0.000571 0.000573 37 H 0.011154 0.000004 0.000000 -0.000232 0.000158 -0.000212 38 H 0.000248 -0.000000 -0.000000 0.000029 0.000007 0.000011 39 H -0.000133 0.000000 -0.000000 -0.000251 -0.000082 0.000409 40 H 0.005519 0.000050 -0.000011 0.001391 0.003682 -0.008772 41 H -0.000507 -0.001401 -0.021657 -0.004571 0.011004 -0.014070 42 H 0.000014 -0.001382 -0.011690 -0.000420 -0.000015 -0.000164 43 H 0.000872 -0.021821 -0.001561 0.000149 -0.001417 0.000159 44 H 0.001157 0.002382 -0.000107 0.006991 0.021596 -0.019750 45 H -0.063651 -0.003636 0.000032 -0.006779 -0.103399 0.048443 46 H -0.005964 -0.001229 0.000758 -0.020557 -0.002342 0.001788 47 H 0.009655 0.000336 -0.000205 -0.000998 -0.000464 0.000358 48 H 0.005693 0.003069 -0.001190 0.005527 0.001599 -0.001652 7 8 9 10 11 12 1 S 0.000321 -0.196644 0.000038 0.004448 -0.009402 0.145448 2 F -0.000173 -0.000075 0.000000 -0.002421 -0.007236 -0.076200 3 F 0.000863 -0.000024 0.000000 0.000967 -0.010640 -0.000606 4 O -0.004980 0.024192 0.000000 0.014757 -0.023626 -0.023255 5 N 0.022665 -0.007293 0.000000 -0.014150 0.341459 -0.286141 6 N -0.022712 0.006699 -0.000000 0.283374 -0.134582 -0.082927 7 N 6.987733 -0.000220 0.000000 0.289804 0.136847 0.059635 8 N -0.000220 7.067614 0.000015 0.001631 0.002877 0.159528 9 N 0.000000 0.000015 6.919501 -0.000000 0.000000 -0.000001 10 C 0.289804 0.001631 -0.000000 4.977468 -0.216349 -0.032312 11 C 0.136847 0.002877 0.000000 -0.216349 5.998651 -0.891143 12 C 0.059635 0.159528 -0.000001 -0.032312 -0.891143 11.366306 13 C 0.009468 0.000164 -0.000007 -0.015574 0.168557 -1.709544 14 C 0.009894 -0.247811 0.000016 -0.021558 -0.045314 0.505820 15 C 0.001297 0.089397 -0.000000 0.003171 -0.022377 -0.122589 16 C 0.004071 0.495413 -0.000109 -0.012992 0.013223 0.081128 17 C -0.000592 0.132670 -0.000068 -0.003959 0.011778 -0.070154 18 C 0.001162 -0.238319 -0.002975 0.002491 -0.019355 -0.133472 19 C -0.000004 -0.000075 -0.050416 -0.000151 0.000078 0.000763 20 C 0.000090 -0.192854 0.018579 -0.000549 -0.000142 -0.002996 21 C -0.000074 -0.068819 0.001873 -0.000551 0.000758 -0.005836 22 C -0.000011 -0.025633 -0.040711 -0.000096 0.000238 0.003171 23 C 0.000000 0.015430 0.451085 -0.000074 -0.000038 0.004990 24 C -0.000029 0.047577 -0.026748 -0.000479 0.001047 0.001738 25 C 0.000006 0.078995 0.005027 0.002464 -0.001415 0.042135 26 C -0.015954 0.036260 -0.000002 0.033671 0.175194 -1.398993 27 C -0.010394 -0.014008 0.000000 0.029053 0.001289 -0.999130 28 C 0.016083 -0.000354 0.000000 0.015043 -0.127938 0.288214 29 C -0.008201 0.001028 -0.000000 0.000139 0.061791 -0.205051 30 C 0.002970 -0.006683 0.000000 -0.000400 -0.010825 -0.419203 31 C -0.005536 -0.001296 -0.000000 -0.001459 0.011734 -0.659889 32 H -0.025568 0.000118 0.000000 0.412510 -0.025873 0.039386 33 H -0.009027 0.000058 0.000000 -0.019189 0.357951 0.117126 34 H 0.000050 -0.010664 -0.000015 -0.000330 -0.022395 0.016874 35 H -0.000176 0.013966 0.000000 -0.002801 -0.001568 0.049811 36 H -0.000001 0.017290 -0.000032 0.000106 -0.000203 -0.004681 37 H -0.000008 0.003919 0.000299 -0.000094 0.000212 -0.000059 38 H 0.000000 -0.000271 -0.001063 0.000008 -0.000008 0.000024 39 H -0.000004 0.000406 -0.001053 -0.000092 0.000116 -0.000088 40 H 0.000048 -0.012584 0.000138 0.000975 -0.001276 -0.009623 41 H 0.001027 -0.000391 0.000000 -0.001069 0.000986 -0.028168 42 H -0.000009 0.000029 -0.000000 0.000075 0.001907 -0.004162 43 H 0.000150 -0.000087 -0.000000 -0.000128 0.000770 0.004346 44 H -0.005606 0.014263 -0.000000 0.003619 0.044553 0.394524 45 H 0.004276 -0.036953 -0.000005 -0.029268 0.014254 0.233836 46 H -0.000083 -0.009473 0.000000 -0.001445 0.004760 -0.004916 47 H 0.000071 0.006771 0.000000 0.000341 -0.001280 -0.024736 48 H 0.000165 0.004793 -0.000000 0.000945 -0.006484 0.010455 13 14 15 16 17 18 1 S 0.077271 0.134467 -0.083680 -0.982717 -2.704369 2.280431 2 F -0.124348 -0.027487 -0.030309 0.026077 -0.002329 0.005614 3 F -0.034759 0.003476 -0.003743 0.000090 -0.000004 0.000015 4 O 0.165957 -0.083736 0.107483 -0.017910 -0.056079 -0.013813 5 N -0.119589 0.011048 -0.004597 0.016036 0.006863 0.000137 6 N -0.012251 -0.023204 -0.000801 0.002457 0.021662 -0.017495 7 N 0.009468 0.009894 0.001297 0.004071 -0.000592 0.001162 8 N 0.000164 -0.247811 0.089397 0.495413 0.132670 -0.238319 9 N -0.000007 0.000016 -0.000000 -0.000109 -0.000068 -0.002975 10 C -0.015574 -0.021558 0.003171 -0.012992 -0.003959 0.002491 11 C 0.168557 -0.045314 -0.022377 0.013223 0.011778 -0.019355 12 C -1.709544 0.505820 -0.122589 0.081128 -0.070154 -0.133472 13 C 11.532049 -0.956842 0.187362 -1.493933 -0.066233 -0.114542 14 C -0.956842 8.081866 -0.498667 1.061396 -0.270383 0.460840 15 C 0.187362 -0.498667 6.078118 -0.565399 0.055971 -0.033758 16 C -1.493933 1.061396 -0.565399 8.848038 1.053558 -2.432841 17 C -0.066233 -0.270383 0.055971 1.053558 11.207097 -3.979383 18 C -0.114542 0.460840 -0.033758 -2.432841 -3.979383 10.463486 19 C 0.001325 -0.004750 -0.000421 0.032212 0.036167 0.100902 20 C -0.025559 0.014635 0.028076 -0.314485 -0.712542 0.861251 21 C -0.014253 0.017098 0.005505 -0.249669 0.711459 -0.193514 22 C -0.012900 0.004876 0.003539 0.004537 0.091100 -0.013141 23 C -0.006139 -0.007614 -0.003951 0.058557 -0.016684 -0.182618 24 C 0.016183 -0.027791 -0.016811 0.198218 0.235505 -0.223766 25 C -0.030639 0.007858 -0.044211 0.034276 -1.198796 0.211650 26 C 1.983356 -1.185186 0.292357 -0.686220 0.068291 -0.184796 27 C -0.972692 -0.514911 -0.046486 -0.214401 -0.031846 0.026304 28 C -0.066394 0.126457 -0.080202 0.034788 -0.013106 0.014427 29 C -0.187850 -0.077724 -0.009658 -0.012132 0.002106 -0.001994 30 C -1.410217 -0.028800 -0.104965 0.073450 0.006747 0.011590 31 C -0.264337 -0.435614 0.035744 -0.224651 0.099990 -0.055026 32 H -0.020520 -0.000157 -0.000026 0.000317 0.000061 -0.000521 33 H -0.017863 0.009504 -0.001331 0.003532 -0.000316 0.000675 34 H -0.010562 -0.037452 -0.061830 0.042556 0.008909 -0.058130 35 H -0.170036 0.271527 -0.053236 -0.007189 0.081138 0.074120 36 H -0.010685 0.000548 0.002032 -0.021143 0.660157 -0.232651 37 H 0.009050 -0.003281 -0.001196 0.010653 -0.026949 0.003275 38 H -0.000746 0.000194 0.000106 -0.000527 0.008051 -0.005812 39 H -0.001250 0.000423 -0.000334 0.000800 0.000825 -0.005336 40 H 0.058264 -0.013420 0.012347 -0.003147 0.009674 0.007124 41 H 0.033700 -0.021930 0.020592 -0.002824 0.002604 0.001205 42 H 0.009634 -0.005123 0.001588 -0.000324 0.000027 -0.000022 43 H 0.008583 -0.002613 0.004209 -0.003016 0.000024 -0.000597 44 H -0.117021 0.023373 0.003852 -0.012682 -0.012500 0.010469 45 H -0.031620 0.053442 -0.072028 0.172558 0.062663 -0.090211 46 H -0.005215 0.028051 0.290535 0.025544 -0.006005 -0.017273 47 H -0.014439 -0.065133 0.512994 0.004960 0.010495 -0.030903 48 H 0.009132 -0.114854 0.477416 -0.061301 -0.010119 0.002545 19 20 21 22 23 24 1 S -0.012610 0.262501 -0.195842 -0.028722 -0.025457 -0.046397 2 F -0.000000 -0.000049 -0.000017 -0.000002 -0.000001 -0.000003 3 F -0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000002 4 O -0.000197 0.010084 0.000708 0.002413 0.001098 -0.006015 5 N -0.000184 0.000424 0.000195 -0.000227 -0.000715 0.001023 6 N 0.000263 0.000539 0.002182 0.000545 0.000661 -0.001318 7 N -0.000004 0.000090 -0.000074 -0.000011 0.000000 -0.000029 8 N -0.000075 -0.192854 -0.068819 -0.025633 0.015430 0.047577 9 N -0.050416 0.018579 0.001873 -0.040711 0.451085 -0.026748 10 C -0.000151 -0.000549 -0.000551 -0.000096 -0.000074 -0.000479 11 C 0.000078 -0.000142 0.000758 0.000238 -0.000038 0.001047 12 C 0.000763 -0.002996 -0.005836 0.003171 0.004990 0.001738 13 C 0.001325 -0.025559 -0.014253 -0.012900 -0.006139 0.016183 14 C -0.004750 0.014635 0.017098 0.004876 -0.007614 -0.027791 15 C -0.000421 0.028076 0.005505 0.003539 -0.003951 -0.016811 16 C 0.032212 -0.314485 -0.249669 0.004537 0.058557 0.198218 17 C 0.036167 -0.712542 0.711459 0.091100 -0.016684 0.235505 18 C 0.100902 0.861251 -0.193514 -0.013141 -0.182618 -0.223766 19 C 10.896604 -0.834157 -0.350800 0.360278 -3.238025 0.342046 20 C -0.834157 6.069033 0.601886 -0.479929 0.094462 -0.809003 21 C -0.350800 0.601886 5.523367 0.423534 -0.031894 -0.143076 22 C 0.360278 -0.479929 0.423534 6.147838 0.326878 -0.621536 23 C -3.238025 0.094462 -0.031894 0.326878 7.199854 0.393365 24 C 0.342046 -0.809003 -0.143076 -0.621536 0.393365 6.618230 25 C -0.511304 0.960694 -0.344107 -0.288702 0.126883 0.007608 26 C 0.000878 -0.011868 -0.000002 0.000454 0.000769 0.005894 27 C -0.000111 0.007003 0.001129 0.000057 -0.000242 -0.007913 28 C -0.000025 0.000897 -0.000186 -0.000011 -0.000032 -0.001214 29 C 0.000001 0.000455 0.000076 0.000011 -0.000005 -0.000107 30 C -0.000000 -0.001675 0.000183 -0.000048 0.000009 0.000456 31 C 0.000068 -0.005768 0.004106 -0.000098 0.000144 0.002459 32 H -0.000005 -0.000347 -0.000117 -0.000013 0.000045 0.000381 33 H 0.000001 0.000308 0.000023 0.000011 0.000002 -0.000062 34 H 0.002491 -0.003092 0.002701 0.009495 0.009640 0.000159 35 H -0.000198 -0.003749 0.010753 -0.000129 -0.000603 -0.002141 36 H 0.002571 -0.062375 0.048092 -0.010534 0.006874 0.010478 37 H 0.005250 -0.039229 0.391349 -0.023850 -0.004089 -0.002744 38 H -0.060861 0.022945 -0.019799 0.394860 -0.013259 0.006043 39 H -0.045899 0.015777 0.000439 0.013769 -0.013656 0.397162 40 H -0.008562 -0.040073 -0.009174 -0.017289 -0.015086 0.014050 41 H 0.000012 -0.001094 0.000023 -0.000116 -0.000180 0.000119 42 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 43 H 0.000000 -0.000011 -0.000012 -0.000000 0.000001 0.000005 44 H 0.000053 -0.000483 -0.000512 -0.000110 0.000021 0.000423 45 H 0.001430 0.002340 -0.000793 -0.001523 0.003671 0.005617 46 H 0.000147 -0.002684 0.002084 0.000408 0.000882 0.000418 47 H -0.000052 -0.002904 -0.002531 -0.000267 -0.000287 0.001572 48 H -0.000010 0.002119 0.000010 0.000071 -0.000106 -0.001142 25 26 27 28 29 30 1 S 0.283463 -0.028041 0.037000 0.017802 -0.005049 -0.025849 2 F 0.000085 0.007810 0.030703 -0.001058 0.084637 0.036870 3 F -0.000001 -0.062988 -0.020436 0.252964 -0.165295 0.028763 4 O 0.022015 -0.075461 -0.052478 0.065689 0.026224 -0.010909 5 N -0.002007 0.025120 0.126078 0.037057 0.024989 0.028991 6 N -0.008513 0.090102 0.029649 -0.011236 0.009578 -0.014026 7 N 0.000006 -0.015954 -0.010394 0.016083 -0.008201 0.002970 8 N 0.078995 0.036260 -0.014008 -0.000354 0.001028 -0.006683 9 N 0.005027 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 C 0.002464 0.033671 0.029053 0.015043 0.000139 -0.000400 11 C -0.001415 0.175194 0.001289 -0.127938 0.061791 -0.010825 12 C 0.042135 -1.398993 -0.999130 0.288214 -0.205051 -0.419203 13 C -0.030639 1.983356 -0.972692 -0.066394 -0.187850 -1.410217 14 C 0.007858 -1.185186 -0.514911 0.126457 -0.077724 -0.028800 15 C -0.044211 0.292357 -0.046486 -0.080202 -0.009658 -0.104965 16 C 0.034276 -0.686220 -0.214401 0.034788 -0.012132 0.073450 17 C -1.198796 0.068291 -0.031846 -0.013106 0.002106 0.006747 18 C 0.211650 -0.184796 0.026304 0.014427 -0.001994 0.011590 19 C -0.511304 0.000878 -0.000111 -0.000025 0.000001 -0.000000 20 C 0.960694 -0.011868 0.007003 0.000897 0.000455 -0.001675 21 C -0.344107 -0.000002 0.001129 -0.000186 0.000076 0.000183 22 C -0.288702 0.000454 0.000057 -0.000011 0.000011 -0.000048 23 C 0.126883 0.000769 -0.000242 -0.000032 -0.000005 0.000009 24 C 0.007608 0.005894 -0.007913 -0.001214 -0.000107 0.000456 25 C 6.371260 -0.019109 0.004424 0.002067 -0.000723 0.000766 26 C -0.019109 8.510580 0.044693 -0.935895 -0.031003 -2.041375 27 C 0.004424 0.044693 7.700309 -0.132866 -0.256639 0.986928 28 C 0.002067 -0.935895 -0.132866 6.925902 0.000442 -0.187591 29 C -0.000723 -0.031003 -0.256639 0.000442 6.499886 0.436553 30 C 0.000766 -2.041375 0.986928 -0.187591 0.436553 9.517444 31 C -0.008363 1.266379 0.001301 -0.134112 -0.579333 -1.131055 32 H 0.000245 -0.000423 -0.002372 0.000371 -0.000313 -0.000590 33 H -0.000046 -0.009448 -0.012704 0.018839 0.003293 -0.031711 34 H -0.010614 -0.029965 -0.029574 0.006021 0.015164 -0.013399 35 H -0.008880 -0.115544 -0.011981 0.011563 0.018770 0.107449 36 H -0.044226 -0.000086 -0.000636 -0.000164 0.000011 0.000251 37 H 0.011303 0.000891 0.000147 -0.000000 0.000002 0.000008 38 H -0.002183 -0.000045 -0.000006 0.000000 0.000000 -0.000001 39 H -0.040199 -0.000119 -0.000040 -0.000013 0.000001 -0.000004 40 H 0.392367 0.008869 0.000297 -0.000474 -0.000017 0.000263 41 H -0.000124 -0.029806 0.446721 -0.066122 -0.035871 0.031524 42 H -0.000007 -0.007942 -0.000538 -0.061187 0.392377 -0.036942 43 H 0.000016 -0.003256 0.008500 -0.013600 -0.090020 0.388786 44 H 0.001486 0.000834 -0.005123 -0.002228 0.009465 0.028496 45 H -0.011435 -0.040340 0.011543 0.003520 -0.001076 -0.007095 46 H 0.006928 0.031997 0.015789 -0.006017 -0.001668 0.002319 47 H 0.001863 0.012796 -0.007151 -0.007706 0.001397 0.002809 48 H -0.001542 0.012669 0.026121 -0.002259 0.008810 0.007958 31 32 33 34 35 36 1 S -0.090482 0.000322 -0.000467 0.003934 -0.148394 -0.188570 2 F 0.124032 -0.000064 0.003539 -0.002224 0.020044 -0.000044 3 F 0.020013 -0.000017 -0.001035 0.000639 0.000168 -0.000000 4 O -0.048241 0.001137 -0.001469 0.073753 -0.012384 -0.000050 5 N 0.084947 0.013157 -0.052164 -0.076138 -0.003142 -0.000571 6 N -0.008048 -0.037999 0.005475 0.109347 -0.006464 0.000573 7 N -0.005536 -0.025568 -0.009027 0.000050 -0.000176 -0.000001 8 N -0.001296 0.000118 0.000058 -0.010664 0.013966 0.017290 9 N -0.000000 0.000000 0.000000 -0.000015 0.000000 -0.000032 10 C -0.001459 0.412510 -0.019189 -0.000330 -0.002801 0.000106 11 C 0.011734 -0.025873 0.357951 -0.022395 -0.001568 -0.000203 12 C -0.659889 0.039386 0.117126 0.016874 0.049811 -0.004681 13 C -0.264337 -0.020520 -0.017863 -0.010562 -0.170036 -0.010685 14 C -0.435614 -0.000157 0.009504 -0.037452 0.271527 0.000548 15 C 0.035744 -0.000026 -0.001331 -0.061830 -0.053236 0.002032 16 C -0.224651 0.000317 0.003532 0.042556 -0.007189 -0.021143 17 C 0.099990 0.000061 -0.000316 0.008909 0.081138 0.660157 18 C -0.055026 -0.000521 0.000675 -0.058130 0.074120 -0.232651 19 C 0.000068 -0.000005 0.000001 0.002491 -0.000198 0.002571 20 C -0.005768 -0.000347 0.000308 -0.003092 -0.003749 -0.062375 21 C 0.004106 -0.000117 0.000023 0.002701 0.010753 0.048092 22 C -0.000098 -0.000013 0.000011 0.009495 -0.000129 -0.010534 23 C 0.000144 0.000045 0.000002 0.009640 -0.000603 0.006874 24 C 0.002459 0.000381 -0.000062 0.000159 -0.002141 0.010478 25 C -0.008363 0.000245 -0.000046 -0.010614 -0.008880 -0.044226 26 C 1.266379 -0.000423 -0.009448 -0.029965 -0.115544 -0.000086 27 C 0.001301 -0.002372 -0.012704 -0.029574 -0.011981 -0.000636 28 C -0.134112 0.000371 0.018839 0.006021 0.011563 -0.000164 29 C -0.579333 -0.000313 0.003293 0.015164 0.018770 0.000011 30 C -1.131055 -0.000590 -0.031711 -0.013399 0.107449 0.000251 31 C 7.719175 -0.001565 -0.016334 -0.016429 -0.025013 0.001887 32 H -0.001565 0.621972 0.002282 0.002576 -0.000227 0.000015 33 H -0.016334 0.002282 0.606367 0.001261 0.004817 0.000002 34 H -0.016429 0.002576 0.001261 0.617407 0.002687 0.000297 35 H -0.025013 -0.000227 0.004817 0.002687 0.867096 0.007171 36 H 0.001887 0.000015 0.000002 0.000297 0.007171 0.821899 37 H 0.000070 -0.000023 -0.000002 -0.001103 -0.000250 -0.034852 38 H -0.000007 0.000006 0.000000 0.000155 -0.000002 0.001698 39 H -0.000016 -0.000001 0.000004 0.001124 0.000029 -0.000221 40 H 0.002311 -0.000120 -0.000132 -0.032502 -0.002653 -0.001061 41 H 0.017668 -0.000302 -0.001932 -0.030867 -0.001455 0.000069 42 H 0.012338 -0.000002 -0.000254 -0.000247 -0.000241 0.000000 43 H -0.009930 -0.000032 -0.000093 0.000148 -0.006457 -0.000002 44 H 0.010870 0.001534 -0.022244 -0.010914 -0.024519 -0.000943 45 H -0.023725 -0.004282 0.017355 0.031670 0.022155 -0.001379 46 H -0.004192 -0.000118 0.000186 0.010258 0.009149 -0.000864 47 H 0.008342 0.000018 -0.000233 0.001765 -0.035474 0.001650 48 H 0.041983 0.000033 -0.000445 -0.006047 -0.023283 -0.000415 37 38 39 40 41 42 1 S 0.011154 0.000248 -0.000133 0.005519 -0.000507 0.000014 2 F 0.000004 -0.000000 0.000000 0.000050 -0.001401 -0.001382 3 F 0.000000 -0.000000 -0.000000 -0.000011 -0.021657 -0.011690 4 O -0.000232 0.000029 -0.000251 0.001391 -0.004571 -0.000420 5 N 0.000158 0.000007 -0.000082 0.003682 0.011004 -0.000015 6 N -0.000212 0.000011 0.000409 -0.008772 -0.014070 -0.000164 7 N -0.000008 0.000000 -0.000004 0.000048 0.001027 -0.000009 8 N 0.003919 -0.000271 0.000406 -0.012584 -0.000391 0.000029 9 N 0.000299 -0.001063 -0.001053 0.000138 0.000000 -0.000000 10 C -0.000094 0.000008 -0.000092 0.000975 -0.001069 0.000075 11 C 0.000212 -0.000008 0.000116 -0.001276 0.000986 0.001907 12 C -0.000059 0.000024 -0.000088 -0.009623 -0.028168 -0.004162 13 C 0.009050 -0.000746 -0.001250 0.058264 0.033700 0.009634 14 C -0.003281 0.000194 0.000423 -0.013420 -0.021930 -0.005123 15 C -0.001196 0.000106 -0.000334 0.012347 0.020592 0.001588 16 C 0.010653 -0.000527 0.000800 -0.003147 -0.002824 -0.000324 17 C -0.026949 0.008051 0.000825 0.009674 0.002604 0.000027 18 C 0.003275 -0.005812 -0.005336 0.007124 0.001205 -0.000022 19 C 0.005250 -0.060861 -0.045899 -0.008562 0.000012 0.000000 20 C -0.039229 0.022945 0.015777 -0.040073 -0.001094 0.000000 21 C 0.391349 -0.019799 0.000439 -0.009174 0.000023 0.000000 22 C -0.023850 0.394860 0.013769 -0.017289 -0.000116 0.000000 23 C -0.004089 -0.013259 -0.013656 -0.015086 -0.000180 -0.000000 24 C -0.002744 0.006043 0.397162 0.014050 0.000119 -0.000001 25 C 0.011303 -0.002183 -0.040199 0.392367 -0.000124 -0.000007 26 C 0.000891 -0.000045 -0.000119 0.008869 -0.029806 -0.007942 27 C 0.000147 -0.000006 -0.000040 0.000297 0.446721 -0.000538 28 C -0.000000 0.000000 -0.000013 -0.000474 -0.066122 -0.061187 29 C 0.000002 0.000000 0.000001 -0.000017 -0.035871 0.392377 30 C 0.000008 -0.000001 -0.000004 0.000263 0.031524 -0.036942 31 C 0.000070 -0.000007 -0.000016 0.002311 0.017668 0.012338 32 H -0.000023 0.000006 -0.000001 -0.000120 -0.000302 -0.000002 33 H -0.000002 0.000000 0.000004 -0.000132 -0.001932 -0.000254 34 H -0.001103 0.000155 0.001124 -0.032502 -0.030867 -0.000247 35 H -0.000250 -0.000002 0.000029 -0.002653 -0.001455 -0.000241 36 H -0.034852 0.001698 -0.000221 -0.001061 0.000069 0.000000 37 H 0.679344 -0.012508 0.001717 -0.002232 0.000006 -0.000000 38 H -0.012508 0.613577 -0.000858 0.001822 -0.000001 0.000000 39 H 0.001717 -0.000858 0.607470 -0.013673 -0.000035 -0.000000 40 H -0.002232 0.001822 -0.013673 0.694748 0.001518 0.000006 41 H 0.000006 -0.000001 -0.000035 0.001518 0.651616 0.001997 42 H -0.000000 0.000000 -0.000000 0.000006 0.001997 0.634619 43 H -0.000000 0.000000 -0.000000 0.000000 0.001351 0.004730 44 H 0.000286 -0.000011 -0.000005 0.000888 0.001171 -0.000098 45 H 0.000769 -0.000166 0.000058 -0.004930 -0.005527 -0.000234 46 H 0.000473 -0.000043 0.000290 -0.007124 -0.002414 -0.000162 47 H -0.000507 0.000040 -0.000061 0.002001 0.000069 0.000070 48 H 0.000008 0.000000 -0.000024 0.001016 -0.000032 -0.000386 43 44 45 46 47 48 1 S 0.000872 0.001157 -0.063651 -0.005964 0.009655 0.005693 2 F -0.021821 0.002382 -0.003636 -0.001229 0.000336 0.003069 3 F -0.001561 -0.000107 0.000032 0.000758 -0.000205 -0.001190 4 O 0.000149 0.006991 -0.006779 -0.020557 -0.000998 0.005527 5 N -0.001417 0.021596 -0.103399 -0.002342 -0.000464 0.001599 6 N 0.000159 -0.019750 0.048443 0.001788 0.000358 -0.001652 7 N 0.000150 -0.005606 0.004276 -0.000083 0.000071 0.000165 8 N -0.000087 0.014263 -0.036953 -0.009473 0.006771 0.004793 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000128 0.003619 -0.029268 -0.001445 0.000341 0.000945 11 C 0.000770 0.044553 0.014254 0.004760 -0.001280 -0.006484 12 C 0.004346 0.394524 0.233836 -0.004916 -0.024736 0.010455 13 C 0.008583 -0.117021 -0.031620 -0.005215 -0.014439 0.009132 14 C -0.002613 0.023373 0.053442 0.028051 -0.065133 -0.114854 15 C 0.004209 0.003852 -0.072028 0.290535 0.512994 0.477416 16 C -0.003016 -0.012682 0.172558 0.025544 0.004960 -0.061301 17 C 0.000024 -0.012500 0.062663 -0.006005 0.010495 -0.010119 18 C -0.000597 0.010469 -0.090211 -0.017273 -0.030903 0.002545 19 C 0.000000 0.000053 0.001430 0.000147 -0.000052 -0.000010 20 C -0.000011 -0.000483 0.002340 -0.002684 -0.002904 0.002119 21 C -0.000012 -0.000512 -0.000793 0.002084 -0.002531 0.000010 22 C -0.000000 -0.000110 -0.001523 0.000408 -0.000267 0.000071 23 C 0.000001 0.000021 0.003671 0.000882 -0.000287 -0.000106 24 C 0.000005 0.000423 0.005617 0.000418 0.001572 -0.001142 25 C 0.000016 0.001486 -0.011435 0.006928 0.001863 -0.001542 26 C -0.003256 0.000834 -0.040340 0.031997 0.012796 0.012669 27 C 0.008500 -0.005123 0.011543 0.015789 -0.007151 0.026121 28 C -0.013600 -0.002228 0.003520 -0.006017 -0.007706 -0.002259 29 C -0.090020 0.009465 -0.001076 -0.001668 0.001397 0.008810 30 C 0.388786 0.028496 -0.007095 0.002319 0.002809 0.007958 31 C -0.009930 0.010870 -0.023725 -0.004192 0.008342 0.041983 32 H -0.000032 0.001534 -0.004282 -0.000118 0.000018 0.000033 33 H -0.000093 -0.022244 0.017355 0.000186 -0.000233 -0.000445 34 H 0.000148 -0.010914 0.031670 0.010258 0.001765 -0.006047 35 H -0.006457 -0.024519 0.022155 0.009149 -0.035474 -0.023283 36 H -0.000002 -0.000943 -0.001379 -0.000864 0.001650 -0.000415 37 H -0.000000 0.000286 0.000769 0.000473 -0.000507 0.000008 38 H 0.000000 -0.000011 -0.000166 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000005 0.000058 0.000290 -0.000061 -0.000024 40 H 0.000000 0.000888 -0.004930 -0.007124 0.002001 0.001016 41 H 0.001351 0.001171 -0.005527 -0.002414 0.000069 -0.000032 42 H 0.004730 -0.000098 -0.000234 -0.000162 0.000070 -0.000386 43 H 0.660555 -0.002623 0.000703 0.000300 0.000204 -0.001266 44 H -0.002623 0.708300 -0.108794 -0.002755 0.001039 0.003381 45 H 0.000703 -0.108794 0.804737 0.009572 -0.005329 -0.006442 46 H 0.000300 -0.002755 0.009572 0.643940 -0.024789 -0.035270 47 H 0.000204 0.001039 -0.005329 -0.024789 0.586043 -0.003722 48 H -0.001266 0.003381 -0.006442 -0.035270 -0.003722 0.605058 Mulliken charges: 1 1 S -0.610942 2 F -0.325487 3 F -0.332138 4 O -0.513703 5 N 0.389254 6 N -0.388083 7 N -0.439335 8 N -0.150569 9 N -0.273367 10 C 0.300429 11 C 0.228435 12 C -0.329383 13 C -0.231493 14 C -0.105456 15 C -0.351089 16 C 1.021166 17 C 0.596822 18 C -0.257451 19 C -0.664724 20 C 0.573522 21 C -0.117956 22 C -0.222485 23 C 0.865435 24 C -0.369477 25 C 0.001264 26 C 0.304002 27 C -0.190357 28 C 0.013846 29 C 0.072521 30 C -0.218222 31 C 0.284958 32 H 0.025110 33 H 0.045891 34 H 0.493411 35 H 0.095773 36 H 0.032715 37 H 0.023070 38 H 0.068353 39 H 0.082627 40 H -0.015433 41 H 0.047487 42 H 0.072139 43 H 0.073978 44 H 0.054003 45 H 0.155980 46 H 0.076027 47 H 0.061515 48 H 0.047418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.610942 2 F -0.325487 3 F -0.332138 4 O -0.020292 5 N 0.389254 6 N -0.388083 7 N -0.439335 8 N -0.150569 9 N -0.273367 10 C 0.325539 11 C 0.274327 12 C -0.119400 13 C -0.231493 14 C -0.009683 15 C -0.166130 16 C 1.021166 17 C 0.629538 18 C -0.257451 19 C -0.664724 20 C 0.573522 21 C -0.094887 22 C -0.154133 23 C 0.865435 24 C -0.286850 25 C -0.014169 26 C 0.304002 27 C -0.142869 28 C 0.013846 29 C 0.144660 30 C -0.144244 31 C 0.284958 Electronic spatial extent (au): = 99917.1201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5617 Y= 0.7392 Z= -3.0807 Tot= 11.9879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.7172 YY= -198.1133 ZZ= -237.3980 XY= -94.1249 XZ= -86.7113 YZ= -5.9376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0256 YY= 15.6296 ZZ= -23.6552 XY= -94.1249 XZ= -86.7113 YZ= -5.9376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -310.2349 YYY= -5175.7870 ZZZ= -3986.8894 XYY= -977.4950 XXY= -1717.4883 XXZ= -1234.3881 XZZ= -980.9291 YZZ= -1587.4615 YYZ= -1214.4401 XYZ= -536.6378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4221.7664 YYYY= -95132.2833 ZZZZ= -60279.0849 XXXY= -2283.1170 XXXZ= -2899.8774 YYYX= -11511.7678 YYYZ= -27546.9120 ZZZX= -12332.0419 ZZZY= -24424.3875 XXYY= -16531.0002 XXZZ= -11114.4715 YYZZ= -22050.5454 XXYZ= -8593.3755 YYXZ= -4776.5834 ZZXY= -5278.5157 N-N= 3.121478045690D+03 E-N=-1.045115606904D+04 KE= 1.790010009252D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\13-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0 ,1\S,0,-2.976562,7.927002,6.670885\F,0,-1.997742,10.815109,2.821766\F, 0,2.359728,9.388029,-0.061924\O,0,1.085624,8.421218,4.461225\N,0,1.126 789,11.192974,5.092099\N,0,2.133715,10.914624,5.950841\N,0,2.715829,12 .606097,4.574887\N,0,-0.490486,7.381936,6.489622\N,0,3.766029,4.254107 ,11.994226\C,0,3.058734,11.785203,5.601464\C,0,1.495585,12.200633,4.28 2506\C,0,-0.102793,10.427984,5.112378\C,0,-0.05557,9.19172,4.175586\C, 0,-1.349484,8.336415,4.371343\C,0,-1.36323,7.113833,3.443054\C,0,-1.47 5577,7.87847,5.801367\C,0,-2.192683,7.231297,8.03313\C,0,-0.873242,7.0 1504,7.76543\C,0,2.984001,4.723228,11.281826\C,0,0.122007,6.432873,8.6 83173\C,0,-0.114177,6.374077,10.060768\C,0,0.817812,5.812351,10.915238 \C,0,2.013694,5.303881,10.399551\C,0,2.264857,5.364952,9.026437\C,0,1. 323795,5.925848,8.179847\C,0,0.065315,9.651159,2.725983\C,0,1.174692,9 .300928,1.960734\C,0,1.276521,9.742005,0.653128\C,0,0.310457,10.530612 ,0.055145\C,0,-0.801519,10.887497,0.807249\C,0,-0.9005,10.445501,2.113 016\H,0,4.012379,11.835259,6.107926\H,0,0.851194,12.60287,3.514246\H,0 ,0.925572,7.985635,5.320488\H,0,-2.207845,8.9694,4.137418\H,0,-2.74284 4,7.006187,8.933913\H,0,-1.027378,6.785424,10.475274\H,0,0.628361,5.77 2738,11.981484\H,0,3.192757,4.971175,8.628322\H,0,1.513401,5.968299,7. 114598\H,0,1.952433,8.686492,2.392879\H,0,0.429435,10.854623,-0.971493 \H,0,-1.592419,11.502746,0.395417\H,0,-0.928553,11.082696,4.83459\H,0, -0.245178,10.10447,6.142794\H,0,-0.478109,6.499641,3.616346\H,0,-2.251 531,6.506145,3.627327\H,0,-1.372656,7.422606,2.396455\\Version=ES64L-G 16RevA.03\HF=-1795.2103124\RMSD=3.439e-09\PG=C01 [X(C22H17F2N5O1S1)]\\ @ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 1 days 9 hours 55 minutes 0.4 seconds. Elapsed time: 0 days 8 hours 29 minutes 25.1 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 02:51:44 2024.