Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-52894.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= 52896. 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 14-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= toluene) ---------------------------------------------------------------------- 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=13,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 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 -2.97388 7.92831 6.66682 F -2.01075 10.80766 2.82074 F 2.34904 9.40636 -0.07194 O 1.08732 8.42579 4.44831 N 1.12752 11.18681 5.09671 N 2.11916 10.90772 5.97248 N 2.73529 12.58206 4.58938 N -0.48734 7.38255 6.48895 N 3.76144 4.25263 11.99974 C 3.05586 11.76756 5.62822 C 1.51744 12.18414 4.28263 C -0.10481 10.42856 5.10672 C -0.05636 9.19258 4.1693 C -1.34682 8.33225 4.36749 C -1.3544 7.10783 3.44165 C -1.47116 7.87694 5.79837 C -2.19055 7.23569 8.03155 C -0.87097 7.01867 7.76523 C 2.98195 4.72372 11.28624 C 0.12362 6.43737 8.68436 C -0.11248 6.38033 10.06176 C 0.81838 5.81778 10.91693 C 2.0134 5.30637 10.4028 C 2.2643 5.36665 9.02986 C 1.32467 5.92838 8.18215 C 0.05873 9.65379 2.71981 C 1.16887 9.31035 1.95278 C 1.26687 9.75345 0.64539 C 0.29553 10.53829 0.0506 C -0.81712 10.88878 0.80468 C -0.91205 10.44419 2.10978 H 4.00239 11.81462 6.14782 H 0.88858 12.58351 3.50006 H 0.94533 8.00595 5.31737 H -2.20809 8.96126 4.13252 H -2.74049 7.01162 8.93264 H -1.02485 6.79459 10.47553 H 0.62961 5.77939 11.98339 H 3.19216 4.9714 8.63305 H 1.51442 5.97083 7.11692 H 1.95087 8.70103 2.38456 H 0.41245 10.8642 -0.97568 H -1.61197 11.50076 0.39546 H -0.92715 11.0856 4.82335 H -0.25434 10.10498 6.13624 H -0.46469 6.50067 3.61545 H -2.23852 6.49427 3.62729 H -1.36579 7.41481 2.39452 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973879 7.928314 6.666821 2 9 0 -2.010748 10.807657 2.820742 3 9 0 2.349039 9.406358 -0.071937 4 8 0 1.087323 8.425789 4.448310 5 7 0 1.127517 11.186806 5.096705 6 7 0 2.119161 10.907721 5.972477 7 7 0 2.735293 12.582055 4.589380 8 7 0 -0.487342 7.382552 6.488948 9 7 0 3.761436 4.252625 11.999737 10 6 0 3.055863 11.767564 5.628224 11 6 0 1.517438 12.184136 4.282629 12 6 0 -0.104808 10.428564 5.106720 13 6 0 -0.056358 9.192578 4.169303 14 6 0 -1.346822 8.332255 4.367492 15 6 0 -1.354400 7.107832 3.441648 16 6 0 -1.471161 7.876940 5.798373 17 6 0 -2.190547 7.235693 8.031550 18 6 0 -0.870971 7.018666 7.765225 19 6 0 2.981948 4.723722 11.286237 20 6 0 0.123615 6.437370 8.684363 21 6 0 -0.112475 6.380326 10.061762 22 6 0 0.818378 5.817777 10.916927 23 6 0 2.013399 5.306365 10.402796 24 6 0 2.264301 5.366652 9.029856 25 6 0 1.324673 5.928378 8.182154 26 6 0 0.058729 9.653785 2.719805 27 6 0 1.168874 9.310352 1.952783 28 6 0 1.266874 9.753449 0.645393 29 6 0 0.295534 10.538291 0.050603 30 6 0 -0.817124 10.888776 0.804681 31 6 0 -0.912045 10.444191 2.109780 32 1 0 4.002388 11.814625 6.147824 33 1 0 0.888577 12.583512 3.500059 34 1 0 0.945328 8.005946 5.317367 35 1 0 -2.208094 8.961256 4.132523 36 1 0 -2.740488 7.011616 8.932636 37 1 0 -1.024845 6.794590 10.475526 38 1 0 0.629609 5.779386 11.983391 39 1 0 3.192155 4.971397 8.633051 40 1 0 1.514420 5.970828 7.116922 41 1 0 1.950874 8.701032 2.384556 42 1 0 0.412452 10.864197 -0.975677 43 1 0 -1.611966 11.500760 0.395462 44 1 0 -0.927151 11.085602 4.823347 45 1 0 -0.254335 10.104978 6.136238 46 1 0 -0.464686 6.500672 3.615445 47 1 0 -2.238522 6.494266 3.627290 48 1 0 -1.365792 7.414806 2.394518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900057 0.000000 3 F 8.713721 5.416546 0.000000 4 O 4.654313 4.233240 4.794380 0.000000 5 N 5.468499 3.895185 5.601515 2.836414 0.000000 6 N 5.941215 5.196113 6.232325 3.089945 1.352118 7 N 7.652954 5.366700 5.653505 4.473282 2.188388 8 N 2.551933 5.244792 7.428732 2.780668 4.361016 9 N 9.344258 12.670458 13.201558 9.032731 10.132731 10 C 7.223317 5.871450 6.210212 4.053987 2.082861 11 C 6.630861 4.059545 5.231621 3.786505 1.345149 12 C 4.112996 3.000336 5.821062 2.421939 1.446947 13 C 4.043252 2.871713 4.880548 1.404926 2.497715 14 C 2.845592 2.993468 5.875510 2.437282 3.847410 15 C 3.701033 3.808546 5.598568 2.951676 5.053430 16 C 1.736376 4.212665 7.168932 2.944443 4.266225 17 C 1.719249 6.320109 9.538665 5.000037 5.935837 18 C 2.540900 6.332729 8.802877 4.100834 5.337447 19 C 8.190256 11.558801 12.301860 8.003259 9.138965 20 C 3.985958 7.618200 9.510005 4.777728 6.036245 21 C 4.702077 8.696958 10.858535 6.093790 7.020799 22 C 6.074453 9.922251 11.660873 6.979761 7.924457 23 C 6.760552 10.195367 11.253561 6.785597 7.969879 24 C 6.291627 9.296971 9.958365 5.633308 7.115908 25 C 4.977301 7.979795 9.015303 4.498332 6.099994 26 C 5.268102 2.371570 3.619470 2.356631 3.023593 27 C 6.426086 3.620120 2.345527 2.648916 3.661562 28 C 7.587668 4.072629 1.343918 4.032009 4.678473 29 C 7.827859 3.614577 2.348014 4.942613 5.155183 30 C 6.912352 2.344317 3.604249 4.792625 4.721432 31 C 5.598877 1.358206 4.058529 3.679693 3.692291 32 H 8.002567 6.945593 6.871589 4.782276 3.124723 33 H 6.827724 3.467163 4.998641 4.269115 2.134750 34 H 4.145749 4.777144 5.742487 0.975546 3.193706 35 H 2.841841 2.273524 6.216354 3.353538 4.124199 36 H 2.455346 7.231715 10.616987 6.063102 6.863530 37 H 4.426093 8.698990 11.377759 6.591616 7.270209 38 H 6.772661 10.780034 12.705995 7.999400 8.770094 39 H 7.115433 9.742436 9.805944 5.820240 7.443103 40 H 4.917232 7.367421 8.011189 3.651128 5.606906 41 H 6.571764 4.508057 2.586577 2.254010 3.769979 42 H 8.859708 4.504208 2.586969 5.985058 6.122844 43 H 7.344870 2.553704 4.504946 5.759096 5.450231 44 H 4.189983 2.293875 6.125119 3.357583 2.075242 45 H 3.523536 3.817232 6.768092 2.732915 2.039729 46 H 4.200608 4.644565 5.473285 2.609305 5.166149 47 H 3.440348 4.394058 6.573452 3.932696 5.958971 48 H 4.593714 3.479809 4.883610 3.355283 5.267484 6 7 8 9 10 6 N 0.000000 7 N 2.257426 0.000000 8 N 4.414455 6.405355 0.000000 9 N 9.127718 11.195792 7.630030 0.000000 10 C 1.317289 1.358439 5.702936 9.877668 0.000000 11 C 2.201566 1.317424 5.651743 11.291508 2.085883 12 C 2.434166 3.601574 3.366760 10.030142 3.471992 13 C 3.305455 4.411160 2.973667 10.014708 4.294755 14 C 4.606739 5.896923 2.478148 10.049321 5.724895 15 C 5.736713 6.928925 3.180141 10.371349 6.778247 16 C 4.701740 6.426043 1.299697 8.886656 5.971587 17 C 6.024712 8.043384 2.302628 7.750568 7.337482 18 C 5.222986 7.351356 1.381473 6.858664 6.522180 19 C 8.198920 10.327736 6.489941 1.156986 9.035169 20 C 5.596478 7.832426 2.467080 5.385031 6.808012 21 C 6.496134 8.747468 3.729609 4.825976 7.662699 22 C 7.214371 9.458746 4.874466 3.504821 8.269020 23 C 7.142416 9.340910 5.087481 2.591567 8.101257 24 C 6.330251 8.485382 4.253423 3.507515 7.291731 25 C 5.505247 7.692158 2.874886 4.829068 6.604216 26 C 4.049396 4.385667 4.434313 11.357804 4.680788 27 C 4.428608 4.484345 5.199640 11.543105 4.807025 28 C 5.516934 5.070730 6.545652 12.860911 5.664428 29 C 6.207309 5.543455 7.212757 13.939293 6.343531 30 C 5.943757 5.459927 6.686797 13.796050 6.248109 31 C 4.931886 4.901220 5.360142 12.569334 5.465808 32 H 2.097562 2.150169 6.318015 9.564873 1.080791 33 H 3.230397 2.144057 6.154396 12.243428 3.145153 34 H 3.198023 4.967365 1.952886 8.165289 4.324438 35 H 5.089135 6.144589 3.317534 10.940729 6.149937 36 H 6.896257 8.937440 3.344529 7.700270 8.193648 37 H 6.861492 9.070838 4.065392 5.629679 8.054749 38 H 8.040502 10.265555 5.831520 3.484194 9.062733 39 H 6.593172 8.630302 4.893827 3.489311 7.432055 40 H 5.103761 7.182431 2.528709 5.642977 6.180163 41 H 4.215563 4.531986 4.952708 10.747938 4.598478 42 H 7.154830 6.270286 8.285657 14.942890 7.170439 43 H 6.736178 6.136514 7.440093 14.699255 7.017237 44 H 3.260699 3.963283 4.084145 10.962344 4.120352 45 H 2.510916 4.179301 2.755050 9.206360 3.738941 46 H 5.626184 6.940579 3.005868 9.654542 6.647232 47 H 6.630829 7.919951 3.470558 10.541457 7.735756 48 H 6.094846 6.952466 4.187729 11.337905 6.996741 11 12 13 14 15 11 C 0.000000 12 C 2.528407 0.000000 13 C 3.382173 1.552018 0.000000 14 C 4.800851 2.546285 1.563564 0.000000 15 C 5.892670 3.919337 2.561359 1.535075 0.000000 16 C 5.457210 2.975918 2.527141 1.506716 2.481796 17 C 7.231227 4.806180 4.827123 3.916585 4.667193 18 C 6.671960 4.391134 4.280204 3.673764 4.351433 19 C 10.336977 8.958779 8.936035 8.923497 9.274992 20 C 7.371792 5.364824 5.292384 4.938436 5.488179 21 C 8.351000 6.398494 6.529394 6.144782 6.774773 22 C 9.221341 7.474633 7.595056 7.342056 7.890818 23 C 9.219878 7.666299 7.631709 7.541352 7.940084 24 C 8.340987 6.828369 6.606674 6.600958 6.881480 25 C 7.374141 5.635014 5.353991 5.240912 5.571440 26 C 3.312541 2.514834 1.525451 2.537102 2.999978 27 C 3.715954 3.580500 2.535355 3.621632 3.665341 28 C 4.381838 4.716008 3.805714 4.764999 4.657189 29 C 4.702329 5.073129 4.347236 5.118541 5.097992 30 C 4.384548 4.384829 3.844026 4.417013 4.640883 31 C 3.694735 3.103792 2.557415 3.121949 3.619508 32 H 3.128972 4.458040 5.221407 6.626502 7.627088 33 H 1.080455 2.865654 3.583186 4.880844 5.917553 34 H 4.342265 2.648818 1.931197 2.502537 3.100593 35 H 4.928395 2.743331 2.164447 1.092082 2.154364 36 H 8.155211 5.767146 5.886467 4.952467 5.664049 37 H 8.594323 6.548001 6.815920 6.306835 7.048558 38 H 10.055387 8.333236 8.554554 8.271961 8.869185 39 H 8.588041 7.285990 6.949550 7.077618 7.224000 40 H 6.829233 5.151138 4.640633 4.617619 4.799015 41 H 3.990308 3.823660 2.730553 3.865596 3.818451 42 H 5.532903 6.119876 5.430001 6.168892 6.061749 43 H 5.036888 5.061332 4.689296 5.087902 5.351953 44 H 2.734075 1.090068 2.183940 2.822206 4.232527 45 H 3.301203 1.089483 2.177269 2.732131 4.177780 46 H 6.056048 4.216841 2.778462 2.167587 1.091073 47 H 6.849184 4.713825 3.512336 2.172839 1.092061 48 H 5.884258 4.246040 2.832835 2.175936 1.091258 16 17 18 19 20 16 C 0.000000 17 C 2.432240 0.000000 18 C 2.228311 1.363565 0.000000 19 C 7.738838 6.607397 5.701691 0.000000 20 C 3.597862 2.533541 1.473744 4.228050 0.000000 21 C 4.718301 3.028497 2.501375 3.717409 1.398650 22 C 5.973419 4.403353 3.772169 2.452424 2.418870 23 C 6.320659 5.197911 4.267124 1.434583 2.793469 24 C 5.540551 4.933113 3.762761 2.453494 2.418334 25 C 4.158845 3.753468 2.486646 3.719286 1.397794 26 C 3.869796 6.254682 5.767535 10.307012 6.776835 27 C 4.879858 7.248540 6.572463 10.556409 7.393292 28 C 6.129545 8.535114 7.920949 11.893998 8.770887 29 C 6.575778 8.987951 8.559433 12.933117 9.559755 30 C 5.868209 8.213339 7.964284 12.739853 9.098868 31 C 4.528698 6.855391 6.612108 11.493229 7.768677 32 H 6.751831 7.928902 7.026154 8.816206 7.098858 33 H 5.744774 7.656016 7.228773 11.259799 8.076957 34 H 2.467271 4.218269 3.204009 7.109727 3.804248 35 H 2.119874 4.263835 4.331060 9.801472 5.703167 36 H 3.490499 1.079167 2.204085 6.596982 2.931635 37 H 4.821456 2.743438 2.723898 4.582591 2.157506 38 H 6.860570 5.068645 4.645479 2.670945 3.401846 39 H 6.182564 5.870462 4.631784 2.672999 3.401124 40 H 3.779620 4.020349 2.684837 4.592614 2.146828 41 H 4.903427 7.154518 6.304345 9.804184 6.939064 42 H 7.639336 10.053446 9.635282 13.952142 10.629986 43 H 6.507176 8.765580 8.657462 13.625024 9.866916 44 H 3.397372 5.168224 5.019738 9.875400 6.133320 45 H 2.561049 3.946381 3.543891 8.121203 4.481867 46 H 2.769888 4.798003 4.201673 8.595225 5.103336 47 H 2.685932 4.466489 4.389499 9.436504 5.581838 48 H 3.436699 5.699862 5.407982 10.257068 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383566 0.000000 23 C 2.406042 1.397837 0.000000 24 C 2.782342 2.419761 1.396979 0.000000 25 C 2.408854 2.783442 2.406760 1.384571 0.000000 26 C 8.040471 9.082116 9.041523 7.941083 6.731904 27 C 8.716791 9.626879 9.388709 8.175432 7.089928 28 C 10.096958 11.008863 10.748989 9.515149 8.452057 29 C 10.847970 11.858904 11.725699 10.547458 9.403858 30 C 10.320669 11.430110 11.458577 10.375092 9.144394 31 C 8.965954 10.097718 10.184773 9.151941 7.891084 32 H 7.860192 8.297256 8.026102 7.273473 6.779127 33 H 9.085019 10.039424 10.093061 9.195343 8.148804 34 H 5.125512 6.013258 5.855775 4.742166 3.559100 35 H 6.797698 8.066544 8.396163 7.543697 6.170762 36 H 2.929147 4.245962 5.260104 5.269086 4.273425 37 H 1.084082 2.132245 3.383937 3.866193 3.395602 38 H 2.145804 1.083722 2.153347 3.400873 3.867133 39 H 3.866119 3.401068 2.152595 1.083787 2.146301 40 H 3.389183 3.866256 3.389315 2.141650 1.082832 41 H 8.281460 9.077283 8.707459 7.441528 6.456925 42 H 11.925003 12.925369 12.764097 11.565597 10.443195 43 H 11.041045 12.202626 12.315053 11.278541 10.015381 44 H 7.088322 8.241879 8.554336 7.783731 6.553568 45 H 5.413215 6.510437 6.809759 6.096580 4.911520 46 H 6.457053 7.444746 7.323620 6.168405 4.938032 47 H 6.777572 7.933542 8.086867 7.122826 5.810626 48 H 7.837575 8.941619 8.944103 7.835829 6.553228 26 27 28 29 30 26 C 0.000000 27 C 1.392369 0.000000 28 C 2.402651 1.383910 0.000000 29 C 2.821891 2.426694 1.383204 0.000000 30 C 2.441315 2.784555 2.378526 1.389058 0.000000 31 C 1.392578 2.374966 2.714635 2.388998 1.382009 32 H 5.654466 5.647880 6.481376 7.248855 7.254934 33 H 3.143365 3.631282 4.037510 4.053810 3.612009 34 H 3.201368 3.615505 4.998450 5.879950 5.637489 35 H 2.759321 4.034482 4.986286 5.041554 4.089580 36 H 7.308621 8.323800 9.604946 10.027232 9.208439 37 H 8.336686 9.153066 10.518476 11.155166 10.503845 38 H 10.057380 10.647611 12.031188 12.851078 12.375882 39 H 8.167594 8.218648 9.506703 10.631986 10.600616 40 H 5.917588 6.159558 7.500013 8.501780 8.334668 41 H 2.144841 1.081306 2.144790 3.400442 3.865752 42 H 3.904716 3.400366 2.142817 1.083114 2.163824 43 H 3.406627 3.867326 3.376874 2.164216 1.083401 44 H 2.728910 3.973030 4.903435 4.957176 4.024987 45 H 3.460289 4.489794 5.708505 6.125771 5.418170 46 H 3.319376 3.650653 4.732871 5.439522 5.223032 47 H 4.010418 4.727014 5.639307 5.963914 5.412875 48 H 2.673593 3.195740 3.931872 4.243831 3.859674 31 32 33 34 35 31 C 0.000000 32 H 6.506577 0.000000 33 H 3.122789 4.159046 0.000000 34 H 4.436608 4.953919 4.925438 0.000000 35 H 2.823177 7.125534 4.807299 3.501506 0.000000 36 H 7.853479 8.734440 8.586561 5.257766 5.208227 37 H 9.127870 8.318824 9.264445 5.652926 6.806483 38 H 11.028386 9.047297 10.877965 7.035135 8.933811 39 H 9.452460 7.325476 9.465642 5.024986 8.083094 40 H 7.139340 6.424881 7.563132 2.775602 5.630844 41 H 3.363095 5.297675 4.176898 3.177365 4.518863 42 H 3.383895 8.033382 4.818190 6.932241 6.048318 43 H 2.131927 8.044200 4.130810 6.555809 4.557420 44 H 2.788383 5.156168 2.700314 3.637927 2.575053 45 H 4.093899 4.587234 3.794577 2.552582 3.023268 46 H 4.244820 7.389573 6.232622 2.674047 3.059627 47 H 4.434443 8.579526 6.846448 3.908764 2.518378 48 H 3.076384 7.890695 5.746296 3.772767 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.317551 0.000000 38 H 4.709889 2.457949 0.000000 39 H 6.280804 4.949933 4.294679 0.000000 40 H 4.741761 4.290300 4.949956 2.472307 0.000000 41 H 8.230453 8.829112 10.120247 7.382049 5.480857 42 H 11.088646 12.237548 13.922640 11.609457 9.521006 43 H 9.711298 11.140038 13.116359 11.557250 9.248376 44 H 6.063976 7.097144 9.046859 8.298556 6.114137 45 H 4.854862 5.511967 7.326752 6.668285 4.602329 46 H 5.806278 6.889186 8.469962 6.394336 4.056838 47 H 5.354093 6.961433 8.863501 7.541155 5.151319 48 H 6.693231 8.111942 9.929890 8.103359 5.716799 41 42 43 44 45 41 H 0.000000 42 H 4.282195 0.000000 43 H 4.948616 2.526559 0.000000 44 H 4.462836 5.955857 4.499721 0.000000 45 H 4.572650 7.183339 6.062003 1.771437 0.000000 46 H 3.491647 6.394382 6.056849 4.763873 4.403370 47 H 4.895431 6.878318 5.991850 4.922460 4.823801 48 H 3.557352 5.139909 4.555419 4.423388 4.740552 46 47 48 46 H 0.000000 47 H 1.773887 0.000000 48 H 1.771524 1.768835 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): 0.2306996 0.0724192 0.0654100 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 3121.4927606675 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2447 95. Error on total polarization charges = 0.01343 SCF Done: E(RCAM-B3LYP) = -1795.20384960 A.U. after 16 cycles NFock= 16 Conv=0.39D-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 0.10988382D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2447 95. 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 3 was old state 4 New state 4 was old state 2 New state 5 was old state 10 New state 6 was old state 13 New state 7 was old state 21 New state 8 was old state 3 New state 9 was old state 8 New state 10 was old state 5 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 8 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 176 NMult 164 NNew 12 Iteration 10 Dimension 178 NMult 176 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9215 1.0371 -1.4221 6.7899 0.7538 2 -0.0039 -0.2069 0.7169 0.5567 0.0670 3 0.2118 -0.6783 1.2132 1.9768 0.2525 4 -0.0966 -0.0534 0.0475 0.0144 0.0019 5 0.0891 0.1098 -0.3396 0.1354 0.0189 6 0.0070 0.0774 0.1367 0.0247 0.0035 7 0.6966 -0.4866 0.3834 0.8691 0.1252 8 0.8166 -0.1381 -1.2342 2.2091 0.3231 9 0.0741 -0.1042 0.3499 0.1388 0.0205 10 -0.4593 -0.0356 0.3793 0.3561 0.0541 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3200 -0.1721 0.2363 0.1879 0.7521 2 0.0011 0.0375 -0.1291 0.0181 0.0667 3 -0.0394 0.1304 -0.2341 0.0734 0.2553 4 0.0199 0.0098 -0.0082 0.0006 0.0019 5 -0.0189 -0.0240 0.0706 0.0059 0.0189 6 -0.0006 -0.0137 -0.0276 0.0009 0.0030 7 -0.1510 0.1055 -0.0831 0.0408 0.1260 8 -0.1793 0.0315 0.2723 0.1073 0.3260 9 -0.0165 0.0232 -0.0769 0.0067 0.0202 10 0.1044 0.0089 -0.0864 0.0184 0.0540 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6356 5.0462 -3.8721 2 -2.2755 -0.3396 -0.1483 3 -5.2039 -1.3813 0.2980 4 -0.5336 -0.8114 -0.7501 5 0.6964 -0.0464 -0.4657 6 0.1168 0.2579 -0.0471 7 -2.9753 -2.9127 1.6187 8 2.6087 -4.0381 2.1719 9 -1.4990 -0.3932 0.1927 10 -0.8319 1.9267 -1.5655 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0047 -4.1522 8.0999 3.6427 5.7544 -0.1352 2 -0.1370 1.0661 -3.7723 0.1304 -0.1726 -1.1485 3 -1.0242 3.9025 -4.0634 -0.1173 -0.6816 -2.2840 4 -0.5277 -0.1751 -1.4562 0.8956 -0.3787 1.0283 5 -0.1258 -0.7264 2.0239 -0.4195 -0.1757 0.7511 6 0.0000 -0.4499 -1.1288 -0.0417 0.0038 -0.3319 7 -0.6825 2.5291 -2.1950 -1.4462 -2.8310 0.7101 8 -0.1713 0.5538 8.7294 -2.0497 -2.6330 3.8738 9 -0.0812 0.6289 -0.6493 -0.4262 -0.0753 -1.4060 10 0.2293 0.7114 -2.7124 1.2276 1.5284 -1.3252 <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 1 143.7514 -32.8731 -25.7706 28.3692 89.69 2 -7.7153 63.3701 -39.8901 5.2549 89.26 3 -246.5062 365.3766 -284.1132 -55.0809 91.76 4 -9.9622 42.7297 -78.3956 -15.2094 115.39 5 -110.8836 -51.7930 10.7569 -50.6399 134.12 6 -1.7389 0.4741 -6.4922 -2.5857 105.14 7 -37.5514 142.9246 -81.6759 7.8991 89.54 8 -17.6308 -20.4454 27.2256 -3.6169 90.11 9 16.8760 0.7448 -14.8987 0.9074 89.62 10 50.7759 24.7991 127.4452 67.6734 79.40 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 7657.6529 -3700.7233 -3894.0064 20.9744 2 -6.3100 -49.6878 75.1979 6.4000 3 779.3652 -662.5742 -255.6622 -46.2904 4 -36.4534 -30.6328 25.2067 -13.9598 5 -43.9047 3.6007 -111.8382 -50.7141 6 -0.5820 -14.1260 4.5502 -3.3859 7 1465.7697 -1002.2428 -438.8647 8.2207 8 -1506.3915 -394.2293 1895.6252 -1.6652 9 78.5655 -28.9854 -47.6723 0.6359 10 -270.2189 48.4643 419.9266 66.0573 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6149 -0.1785 -0.3360 1.1294 0.7529 2 -0.0000 -0.0078 -0.0925 0.1003 0.0669 3 -0.0083 -0.0885 -0.2840 0.3808 0.2539 4 -0.0019 -0.0005 -0.0004 0.0028 0.0019 5 -0.0017 -0.0026 -0.0240 0.0283 0.0189 6 -0.0000 -0.0011 -0.0038 0.0048 0.0032 7 -0.1052 -0.0514 -0.0318 0.1884 0.1256 8 -0.1464 -0.0043 -0.3361 0.4868 0.3245 9 -0.0012 -0.0024 -0.0269 0.0305 0.0204 10 -0.0480 -0.0003 -0.0328 0.0810 0.0540 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5313 eV 273.62 nm f=0.7538 =0.000 113 -> 114 0.68386 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.03732772 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 4.9145 eV 252.28 nm f=0.0670 =0.000 109 -> 114 0.48516 113 -> 115 0.36606 113 -> 116 -0.15494 113 -> 117 0.14186 113 -> 118 -0.17347 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2141 eV 237.79 nm f=0.2525 =0.000 109 -> 114 -0.21460 110 -> 120 0.12225 112 -> 115 -0.11595 112 -> 116 -0.32358 113 -> 115 0.44204 113 -> 117 -0.12841 113 -> 118 0.17348 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2589 eV 235.76 nm f=0.0019 =0.000 109 -> 114 -0.14070 110 -> 120 -0.21037 112 -> 115 0.19829 112 -> 116 0.45313 113 -> 115 0.27821 113 -> 116 -0.11525 113 -> 118 0.13492 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6939 eV 217.75 nm f=0.0189 =0.000 103 -> 114 -0.14334 103 -> 115 -0.16998 105 -> 114 0.24889 105 -> 115 0.33135 105 -> 118 0.11758 106 -> 114 0.20343 106 -> 115 0.20252 112 -> 114 0.10228 113 -> 118 -0.13220 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7284 eV 216.44 nm f=0.0035 =0.000 105 -> 114 0.11087 105 -> 115 0.12688 113 -> 118 0.30364 113 -> 119 -0.24635 113 -> 122 -0.25632 113 -> 123 -0.11000 113 -> 124 -0.20302 113 -> 125 0.13688 113 -> 127 -0.11576 113 -> 130 0.13947 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8801 eV 210.85 nm f=0.1252 =0.000 104 -> 114 0.11315 104 -> 115 0.18418 105 -> 114 0.10702 106 -> 114 -0.24743 107 -> 114 0.27798 108 -> 114 -0.25414 109 -> 114 -0.16986 110 -> 114 0.19462 111 -> 114 0.13316 112 -> 114 -0.17791 113 -> 117 0.15549 113 -> 118 -0.15005 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9703 eV 207.67 nm f=0.3231 =0.000 106 -> 114 0.10111 107 -> 114 -0.14451 108 -> 114 0.13278 109 -> 114 -0.33713 113 -> 115 0.11283 113 -> 116 -0.13616 113 -> 117 0.38654 113 -> 118 -0.18848 113 -> 119 -0.18580 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0292 eV 205.64 nm f=0.0205 =0.000 110 -> 115 0.18190 110 -> 116 0.40144 112 -> 115 -0.11147 112 -> 120 0.41893 112 -> 123 0.14934 113 -> 116 0.10224 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1972 eV 200.07 nm f=0.0541 =0.000 109 -> 114 0.10543 113 -> 116 0.13336 113 -> 117 0.39420 113 -> 118 0.37222 113 -> 121 -0.10879 113 -> 122 0.15457 113 -> 131 0.13580 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97934 -24.78744 -24.77608 -19.20492 -14.48089 Alpha occ. eigenvalues -- -14.41605 -14.41513 -14.39776 -14.38359 -10.35205 Alpha occ. eigenvalues -- -10.34765 -10.34326 -10.34135 -10.31725 -10.31199 Alpha occ. eigenvalues -- -10.30419 -10.30400 -10.29855 -10.29848 -10.29450 Alpha occ. eigenvalues -- -10.29176 -10.28809 -10.28737 -10.28162 -10.28052 Alpha occ. eigenvalues -- -10.27777 -10.27522 -10.27499 -10.27151 -10.27037 Alpha occ. eigenvalues -- -10.24837 -8.06781 -6.03153 -6.02769 -6.02494 Alpha occ. eigenvalues -- -1.33268 -1.32402 -1.17645 -1.13388 -1.08309 Alpha occ. eigenvalues -- -1.00712 -0.99842 -0.97922 -0.97826 -0.93820 Alpha occ. eigenvalues -- -0.92271 -0.91034 -0.89677 -0.87401 -0.86171 Alpha occ. eigenvalues -- -0.85330 -0.83436 -0.82620 -0.76648 -0.75217 Alpha occ. eigenvalues -- -0.73747 -0.72679 -0.71863 -0.71080 -0.69673 Alpha occ. eigenvalues -- -0.68122 -0.68044 -0.65080 -0.64912 -0.63458 Alpha occ. eigenvalues -- -0.62671 -0.62366 -0.60965 -0.60414 -0.58681 Alpha occ. eigenvalues -- -0.57670 -0.57245 -0.56485 -0.55819 -0.55554 Alpha occ. eigenvalues -- -0.54491 -0.54247 -0.53274 -0.52974 -0.52663 Alpha occ. eigenvalues -- -0.51849 -0.51614 -0.51365 -0.50957 -0.50465 Alpha occ. eigenvalues -- -0.49546 -0.48923 -0.48529 -0.48069 -0.47198 Alpha occ. eigenvalues -- -0.46406 -0.45875 -0.45592 -0.45057 -0.44597 Alpha occ. eigenvalues -- -0.44259 -0.44030 -0.43124 -0.42842 -0.41993 Alpha occ. eigenvalues -- -0.41210 -0.40787 -0.37791 -0.37239 -0.36344 Alpha occ. eigenvalues -- -0.35991 -0.35766 -0.35585 -0.34090 -0.33641 Alpha occ. eigenvalues -- -0.32944 -0.31529 -0.29855 Alpha virt. eigenvalues -- -0.03977 -0.00837 0.00131 0.00706 0.00969 Alpha virt. eigenvalues -- 0.01346 0.01960 0.02054 0.02331 0.02533 Alpha virt. eigenvalues -- 0.02796 0.03473 0.03833 0.04260 0.04375 Alpha virt. eigenvalues -- 0.04586 0.04742 0.04816 0.05394 0.05634 Alpha virt. eigenvalues -- 0.06095 0.06371 0.06596 0.06958 0.07208 Alpha virt. eigenvalues -- 0.07391 0.07436 0.07716 0.08043 0.08532 Alpha virt. eigenvalues -- 0.08941 0.09248 0.09444 0.09906 0.10033 Alpha virt. eigenvalues -- 0.10180 0.10573 0.10729 0.11167 0.11400 Alpha virt. eigenvalues -- 0.11577 0.11947 0.12268 0.12346 0.12440 Alpha virt. eigenvalues -- 0.12620 0.12841 0.12987 0.13392 0.13664 Alpha virt. eigenvalues -- 0.13890 0.14052 0.14280 0.14492 0.14540 Alpha virt. eigenvalues -- 0.14657 0.14816 0.14955 0.15259 0.15319 Alpha virt. eigenvalues -- 0.15454 0.15709 0.16019 0.16477 0.16542 Alpha virt. eigenvalues -- 0.16659 0.16849 0.16958 0.17079 0.17339 Alpha virt. eigenvalues -- 0.17719 0.18060 0.18191 0.18459 0.18506 Alpha virt. eigenvalues -- 0.18803 0.18931 0.19188 0.19511 0.19765 Alpha virt. eigenvalues -- 0.20046 0.20254 0.20512 0.20621 0.20697 Alpha virt. eigenvalues -- 0.21127 0.21370 0.21501 0.21745 0.22044 Alpha virt. eigenvalues -- 0.22431 0.22511 0.22768 0.23138 0.23397 Alpha virt. eigenvalues -- 0.23549 0.23758 0.23873 0.24177 0.24434 Alpha virt. eigenvalues -- 0.24630 0.24710 0.25118 0.25498 0.25895 Alpha virt. eigenvalues -- 0.26069 0.26337 0.26379 0.26597 0.27014 Alpha virt. eigenvalues -- 0.27404 0.27572 0.27664 0.27773 0.28154 Alpha virt. eigenvalues -- 0.28341 0.28691 0.28844 0.28977 0.29182 Alpha virt. eigenvalues -- 0.29402 0.29530 0.29717 0.29933 0.30161 Alpha virt. eigenvalues -- 0.30253 0.30486 0.30726 0.30811 0.31217 Alpha virt. eigenvalues -- 0.31485 0.31507 0.31603 0.31830 0.32136 Alpha virt. eigenvalues -- 0.32412 0.32533 0.32828 0.33055 0.33322 Alpha virt. eigenvalues -- 0.33359 0.33751 0.34067 0.34238 0.34502 Alpha virt. eigenvalues -- 0.34592 0.35033 0.35473 0.35611 0.35710 Alpha virt. eigenvalues -- 0.36564 0.36676 0.36746 0.36969 0.37433 Alpha virt. eigenvalues -- 0.37509 0.37869 0.37957 0.38518 0.38748 Alpha virt. eigenvalues -- 0.39218 0.39450 0.39546 0.40089 0.40227 Alpha virt. eigenvalues -- 0.40389 0.41215 0.41470 0.41573 0.41959 Alpha virt. eigenvalues -- 0.42525 0.42708 0.42900 0.43481 0.43844 Alpha virt. eigenvalues -- 0.44253 0.44614 0.44714 0.44848 0.45200 Alpha virt. eigenvalues -- 0.45417 0.45574 0.45689 0.46418 0.46690 Alpha virt. eigenvalues -- 0.46949 0.47269 0.48018 0.48271 0.48778 Alpha virt. eigenvalues -- 0.48927 0.49237 0.49462 0.50024 0.50260 Alpha virt. eigenvalues -- 0.50411 0.51033 0.51176 0.51434 0.51807 Alpha virt. eigenvalues -- 0.51985 0.52223 0.52607 0.52995 0.53375 Alpha virt. eigenvalues -- 0.53632 0.53803 0.54007 0.54699 0.55023 Alpha virt. eigenvalues -- 0.55107 0.55583 0.55824 0.56231 0.56493 Alpha virt. eigenvalues -- 0.57212 0.57760 0.58075 0.58322 0.58762 Alpha virt. eigenvalues -- 0.59297 0.59442 0.60007 0.60423 0.60579 Alpha virt. eigenvalues -- 0.60820 0.61182 0.62149 0.62221 0.62449 Alpha virt. eigenvalues -- 0.62955 0.63421 0.63733 0.63894 0.64011 Alpha virt. eigenvalues -- 0.64288 0.64763 0.65020 0.65448 0.66020 Alpha virt. eigenvalues -- 0.66356 0.66511 0.66790 0.67510 0.67784 Alpha virt. eigenvalues -- 0.68083 0.68143 0.68667 0.68826 0.69300 Alpha virt. eigenvalues -- 0.69658 0.70059 0.70141 0.70608 0.70948 Alpha virt. eigenvalues -- 0.71318 0.71684 0.71961 0.72070 0.72405 Alpha virt. eigenvalues -- 0.72681 0.72966 0.73541 0.73763 0.74074 Alpha virt. eigenvalues -- 0.74413 0.74990 0.75197 0.75425 0.76257 Alpha virt. eigenvalues -- 0.76540 0.77053 0.77280 0.77607 0.78024 Alpha virt. eigenvalues -- 0.78268 0.78506 0.78618 0.78865 0.79270 Alpha virt. eigenvalues -- 0.79370 0.79871 0.80246 0.80464 0.80749 Alpha virt. eigenvalues -- 0.80937 0.81080 0.82025 0.82036 0.82242 Alpha virt. eigenvalues -- 0.82404 0.83046 0.83193 0.83540 0.83979 Alpha virt. eigenvalues -- 0.84048 0.84559 0.85054 0.85340 0.85831 Alpha virt. eigenvalues -- 0.85957 0.86512 0.86678 0.86825 0.87208 Alpha virt. eigenvalues -- 0.87502 0.88053 0.88436 0.88643 0.88854 Alpha virt. eigenvalues -- 0.89445 0.89771 0.90212 0.90521 0.91030 Alpha virt. eigenvalues -- 0.91676 0.92170 0.92225 0.92473 0.92674 Alpha virt. eigenvalues -- 0.93258 0.93558 0.93856 0.93963 0.94229 Alpha virt. eigenvalues -- 0.94617 0.94976 0.95004 0.95441 0.96000 Alpha virt. eigenvalues -- 0.96043 0.96306 0.97093 0.97316 0.97603 Alpha virt. eigenvalues -- 0.97903 0.98235 0.98634 0.99146 0.99321 Alpha virt. eigenvalues -- 0.99631 0.99842 1.00143 1.00428 1.00917 Alpha virt. eigenvalues -- 1.01405 1.01842 1.02478 1.02550 1.02749 Alpha virt. eigenvalues -- 1.03350 1.03749 1.04072 1.04456 1.04554 Alpha virt. eigenvalues -- 1.04890 1.05279 1.05643 1.06039 1.06561 Alpha virt. eigenvalues -- 1.07373 1.07523 1.07726 1.08376 1.08786 Alpha virt. eigenvalues -- 1.09353 1.09812 1.10183 1.10415 1.10891 Alpha virt. eigenvalues -- 1.11112 1.12131 1.12290 1.12775 1.13252 Alpha virt. eigenvalues -- 1.13951 1.14614 1.14989 1.15297 1.15819 Alpha virt. eigenvalues -- 1.16015 1.16611 1.16810 1.17347 1.17485 Alpha virt. eigenvalues -- 1.18260 1.19397 1.20308 1.20691 1.21355 Alpha virt. eigenvalues -- 1.21753 1.22125 1.22536 1.23016 1.23535 Alpha virt. eigenvalues -- 1.23917 1.24265 1.24982 1.25118 1.25871 Alpha virt. eigenvalues -- 1.26128 1.26605 1.27407 1.27909 1.28322 Alpha virt. eigenvalues -- 1.29087 1.29562 1.30009 1.30877 1.30972 Alpha virt. eigenvalues -- 1.31716 1.32019 1.32499 1.32991 1.33551 Alpha virt. eigenvalues -- 1.34739 1.35083 1.35247 1.36232 1.36635 Alpha virt. eigenvalues -- 1.37233 1.38087 1.38908 1.39375 1.39665 Alpha virt. eigenvalues -- 1.39884 1.40693 1.40962 1.41958 1.42324 Alpha virt. eigenvalues -- 1.42696 1.44196 1.44541 1.44722 1.45355 Alpha virt. eigenvalues -- 1.46052 1.46844 1.47126 1.47900 1.47977 Alpha virt. eigenvalues -- 1.48830 1.49444 1.49694 1.49724 1.50100 Alpha virt. eigenvalues -- 1.50914 1.51302 1.51623 1.52227 1.53178 Alpha virt. eigenvalues -- 1.53653 1.53930 1.55007 1.55074 1.55817 Alpha virt. eigenvalues -- 1.56096 1.57322 1.57496 1.57919 1.58410 Alpha virt. eigenvalues -- 1.59010 1.59212 1.60118 1.61823 1.62168 Alpha virt. eigenvalues -- 1.62942 1.63294 1.63793 1.64001 1.65192 Alpha virt. eigenvalues -- 1.66067 1.66376 1.67064 1.68441 1.69452 Alpha virt. eigenvalues -- 1.70388 1.71014 1.72570 1.73052 1.73330 Alpha virt. eigenvalues -- 1.74183 1.74741 1.75363 1.77170 1.77375 Alpha virt. eigenvalues -- 1.77729 1.78560 1.78967 1.79794 1.80176 Alpha virt. eigenvalues -- 1.81974 1.82636 1.83779 1.83964 1.85438 Alpha virt. eigenvalues -- 1.85689 1.85920 1.86214 1.87760 1.88375 Alpha virt. eigenvalues -- 1.89715 1.90450 1.91277 1.92303 1.92999 Alpha virt. eigenvalues -- 1.93486 1.94074 1.94865 1.95178 1.96519 Alpha virt. eigenvalues -- 1.96610 1.97112 1.99163 2.00432 2.01943 Alpha virt. eigenvalues -- 2.02643 2.03069 2.04877 2.05874 2.05947 Alpha virt. eigenvalues -- 2.06429 2.07565 2.08243 2.08782 2.10382 Alpha virt. eigenvalues -- 2.10952 2.11388 2.12151 2.12402 2.13436 Alpha virt. eigenvalues -- 2.14308 2.14693 2.16126 2.16456 2.17079 Alpha virt. eigenvalues -- 2.17642 2.19320 2.20833 2.21546 2.22030 Alpha virt. eigenvalues -- 2.22440 2.24048 2.24590 2.25221 2.26227 Alpha virt. eigenvalues -- 2.27760 2.29385 2.30915 2.31573 2.33146 Alpha virt. eigenvalues -- 2.33887 2.35505 2.36183 2.36971 2.37408 Alpha virt. eigenvalues -- 2.39196 2.40106 2.41200 2.42316 2.43022 Alpha virt. eigenvalues -- 2.44114 2.44937 2.46141 2.47095 2.47604 Alpha virt. eigenvalues -- 2.48718 2.50904 2.51337 2.52015 2.53513 Alpha virt. eigenvalues -- 2.54164 2.55920 2.56111 2.57255 2.58906 Alpha virt. eigenvalues -- 2.59887 2.60202 2.60851 2.61813 2.61882 Alpha virt. eigenvalues -- 2.63522 2.64971 2.66590 2.67381 2.68191 Alpha virt. eigenvalues -- 2.69829 2.71203 2.72192 2.72739 2.73939 Alpha virt. eigenvalues -- 2.75160 2.76351 2.77504 2.80538 2.81548 Alpha virt. eigenvalues -- 2.82840 2.84069 2.85777 2.88181 2.89332 Alpha virt. eigenvalues -- 2.89705 2.91423 2.94438 2.94659 2.94786 Alpha virt. eigenvalues -- 2.95334 2.95691 2.96549 2.97244 2.98186 Alpha virt. eigenvalues -- 2.99001 2.99488 3.00349 3.01148 3.01429 Alpha virt. eigenvalues -- 3.02249 3.02696 3.03290 3.03813 3.04358 Alpha virt. eigenvalues -- 3.07192 3.07755 3.09489 3.09534 3.10537 Alpha virt. eigenvalues -- 3.12787 3.13399 3.15088 3.15713 3.16785 Alpha virt. eigenvalues -- 3.17076 3.18617 3.19440 3.19607 3.20563 Alpha virt. eigenvalues -- 3.21251 3.21854 3.23263 3.24138 3.24650 Alpha virt. eigenvalues -- 3.24953 3.25983 3.27349 3.28986 3.29743 Alpha virt. eigenvalues -- 3.30670 3.31405 3.33177 3.33314 3.34447 Alpha virt. eigenvalues -- 3.35439 3.35831 3.36028 3.37355 3.37772 Alpha virt. eigenvalues -- 3.39211 3.39783 3.40044 3.41245 3.41919 Alpha virt. eigenvalues -- 3.42305 3.42708 3.43110 3.44653 3.45978 Alpha virt. eigenvalues -- 3.46218 3.46593 3.47071 3.47531 3.47779 Alpha virt. eigenvalues -- 3.48456 3.48748 3.49857 3.50443 3.50593 Alpha virt. eigenvalues -- 3.51253 3.51757 3.52215 3.53242 3.53938 Alpha virt. eigenvalues -- 3.54209 3.54513 3.55128 3.55615 3.55902 Alpha virt. eigenvalues -- 3.56815 3.58143 3.58642 3.59039 3.59939 Alpha virt. eigenvalues -- 3.60416 3.61213 3.62116 3.62489 3.63680 Alpha virt. eigenvalues -- 3.64218 3.64648 3.65459 3.65797 3.66016 Alpha virt. eigenvalues -- 3.67051 3.67185 3.67404 3.68262 3.68572 Alpha virt. eigenvalues -- 3.69658 3.69975 3.70484 3.71165 3.71868 Alpha virt. eigenvalues -- 3.72067 3.72293 3.72735 3.73750 3.74185 Alpha virt. eigenvalues -- 3.75025 3.75561 3.76042 3.76308 3.77106 Alpha virt. eigenvalues -- 3.78093 3.78218 3.78605 3.78765 3.80356 Alpha virt. eigenvalues -- 3.80574 3.82001 3.83254 3.83491 3.84438 Alpha virt. eigenvalues -- 3.84677 3.85143 3.85552 3.86304 3.87464 Alpha virt. eigenvalues -- 3.88254 3.89714 3.90438 3.90494 3.91865 Alpha virt. eigenvalues -- 3.92605 3.93834 3.94173 3.94635 3.95037 Alpha virt. eigenvalues -- 3.96073 3.96295 3.97905 3.98740 3.99305 Alpha virt. eigenvalues -- 3.99884 4.01513 4.03841 4.04660 4.05099 Alpha virt. eigenvalues -- 4.07581 4.07807 4.08259 4.08937 4.10401 Alpha virt. eigenvalues -- 4.11516 4.12454 4.13440 4.13761 4.14371 Alpha virt. eigenvalues -- 4.14672 4.15148 4.16153 4.17213 4.18530 Alpha virt. eigenvalues -- 4.19749 4.20037 4.22318 4.23203 4.23809 Alpha virt. eigenvalues -- 4.25286 4.26711 4.26779 4.28514 4.30075 Alpha virt. eigenvalues -- 4.32156 4.32440 4.36619 4.39041 4.39901 Alpha virt. eigenvalues -- 4.43573 4.46456 4.49021 4.51225 4.57931 Alpha virt. eigenvalues -- 4.58390 4.59371 4.61541 4.64149 4.66199 Alpha virt. eigenvalues -- 4.71921 4.75350 4.76370 4.82779 4.87496 Alpha virt. eigenvalues -- 4.88937 4.89064 4.89371 4.91245 4.93716 Alpha virt. eigenvalues -- 4.96901 5.03813 5.06646 5.09477 5.10468 Alpha virt. eigenvalues -- 5.13054 5.13802 5.14783 5.17530 5.18623 Alpha virt. eigenvalues -- 5.19614 5.20348 5.22453 5.24178 5.26553 Alpha virt. eigenvalues -- 5.28742 5.29709 5.34008 5.36176 5.37377 Alpha virt. eigenvalues -- 5.39294 5.42266 5.44006 5.49228 5.55104 Alpha virt. eigenvalues -- 5.59852 5.62009 5.68318 5.70559 5.76013 Alpha virt. eigenvalues -- 5.83551 5.88040 6.03036 6.04008 6.43314 Alpha virt. eigenvalues -- 6.50288 6.58184 6.69459 6.85308 6.91036 Alpha virt. eigenvalues -- 7.07824 7.20652 7.24617 7.35976 7.59416 Alpha virt. eigenvalues -- 8.23730 8.33568 8.34163 8.35135 8.37639 Alpha virt. eigenvalues -- 8.37926 8.42835 8.43497 8.44348 8.45290 Alpha virt. eigenvalues -- 8.47735 8.49135 8.49929 8.51147 8.51408 Alpha virt. eigenvalues -- 8.54306 8.56876 8.57593 8.58012 8.58880 Alpha virt. eigenvalues -- 8.59801 8.60497 8.61379 8.62998 8.63413 Alpha virt. eigenvalues -- 8.64383 8.65738 8.66461 8.67695 8.69924 Alpha virt. eigenvalues -- 8.73761 8.74435 8.74983 8.76733 8.77175 Alpha virt. eigenvalues -- 8.78644 8.78768 8.81556 8.82889 8.83964 Alpha virt. eigenvalues -- 8.84833 8.86061 8.86586 8.89068 8.91454 Alpha virt. eigenvalues -- 8.91764 8.93975 8.95472 8.97997 8.98626 Alpha virt. eigenvalues -- 9.02482 9.05542 9.15489 9.22469 9.26603 Alpha virt. eigenvalues -- 9.28706 9.32628 9.35685 9.58187 9.65907 Alpha virt. eigenvalues -- 9.83310 9.87868 17.41646 17.80752 17.92296 Alpha virt. eigenvalues -- 23.76867 23.79366 23.92374 23.97990 24.05091 Alpha virt. eigenvalues -- 24.07782 24.09370 24.10147 24.10829 24.13026 Alpha virt. eigenvalues -- 24.13811 24.14594 24.16328 24.17444 24.20983 Alpha virt. eigenvalues -- 24.23353 24.24976 24.26132 24.27457 24.32001 Alpha virt. eigenvalues -- 24.32680 24.36308 35.67663 35.69118 35.79809 Alpha virt. eigenvalues -- 35.80762 35.94231 50.23145 66.91021 66.94743 Alpha virt. eigenvalues -- 189.39160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.209717 -0.006110 0.000007 0.018972 -0.009545 -0.005388 2 F -0.006110 9.295476 0.000167 -0.004168 -0.000113 -0.001667 3 F 0.000007 0.000167 9.344612 0.003060 0.000661 0.000082 4 O 0.018972 -0.004168 0.003060 8.386961 0.038434 -0.031939 5 N -0.009545 -0.000113 0.000661 0.038434 6.711554 -0.210921 6 N -0.005388 -0.001667 0.000082 -0.031939 -0.210921 7.407503 7 N 0.000370 -0.000234 0.000869 -0.004834 0.035858 -0.026231 8 N -0.203480 -0.000091 -0.000023 0.018517 -0.008927 0.009688 9 N 0.000042 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004892 -0.002465 0.000965 0.013936 -0.015025 0.278151 11 C -0.010686 -0.005725 -0.010626 -0.025309 0.317505 -0.116677 12 C 0.139376 -0.080435 -0.000896 -0.012627 -0.277463 -0.064819 13 C 0.072662 -0.121873 -0.033882 0.192258 -0.096145 -0.025947 14 C 0.152479 -0.026464 0.003659 -0.092772 0.009324 -0.007126 15 C -0.080070 -0.030488 -0.003649 0.110140 -0.003619 0.000794 16 C -0.990054 0.025405 0.000116 -0.034763 0.018098 0.004192 17 C -2.746935 -0.002376 -0.000004 -0.056750 0.007318 0.020168 18 C 2.300864 0.005514 0.000016 -0.009998 -0.001513 -0.012584 19 C -0.012995 -0.000000 -0.000000 -0.000216 -0.000183 0.000233 20 C 0.263702 -0.000046 -0.000002 0.011179 -0.000325 0.001576 21 C -0.197798 -0.000017 -0.000000 0.000902 0.000089 0.002215 22 C -0.027688 -0.000002 -0.000000 0.002483 -0.000240 0.000534 23 C -0.026449 -0.000001 0.000000 0.000941 -0.000716 0.000583 24 C -0.046096 -0.000002 0.000002 -0.007040 0.001424 -0.001965 25 C 0.286057 0.000091 -0.000002 0.020430 -0.002170 -0.008340 26 C -0.025813 0.011208 -0.065326 -0.071626 0.034719 0.067585 27 C 0.037583 0.028843 -0.019122 -0.052119 0.117038 0.024722 28 C 0.018043 -0.001462 0.259849 0.066873 0.037150 -0.010213 29 C -0.005276 0.085437 -0.168532 0.025863 0.022953 0.008877 30 C -0.026573 0.035776 0.029834 -0.009778 0.026488 -0.015671 31 C -0.091503 0.121300 0.020083 -0.047097 0.079232 -0.012741 32 H 0.000354 -0.000063 -0.000013 0.001270 0.014765 -0.040989 33 H -0.000628 0.003285 -0.001057 -0.001341 -0.053187 0.006954 34 H 0.004072 -0.002165 0.000598 0.078417 -0.076537 0.110180 35 H -0.154970 0.019968 0.000167 -0.012291 -0.003892 -0.005175 36 H -0.191193 -0.000044 -0.000000 -0.000060 -0.000574 0.000571 37 H 0.011034 0.000004 0.000000 -0.000257 0.000139 -0.000207 38 H 0.000317 -0.000000 -0.000000 0.000031 0.000009 0.000010 39 H -0.000125 0.000000 -0.000000 -0.000259 -0.000084 0.000417 40 H 0.005766 0.000049 -0.000010 0.001969 0.003620 -0.008973 41 H -0.000408 -0.001361 -0.022292 -0.004673 0.012012 -0.014688 42 H 0.000014 -0.001388 -0.011217 -0.000455 -0.000034 -0.000179 43 H 0.000920 -0.021562 -0.001504 0.000147 -0.001348 0.000153 44 H 0.001686 0.004036 -0.000119 0.007574 0.020167 -0.017664 45 H -0.068674 -0.004255 0.000031 -0.005891 -0.112201 0.051472 46 H -0.007233 -0.001293 0.000754 -0.021872 -0.002352 0.001922 47 H 0.012466 0.000349 -0.000199 -0.001565 -0.000415 0.000400 48 H 0.006389 0.003051 -0.001209 0.006213 0.001700 -0.001789 7 8 9 10 11 12 1 S 0.000370 -0.203480 0.000042 0.004892 -0.010686 0.139376 2 F -0.000234 -0.000091 0.000000 -0.002465 -0.005725 -0.080435 3 F 0.000869 -0.000023 0.000000 0.000965 -0.010626 -0.000896 4 O -0.004834 0.018517 0.000000 0.013936 -0.025309 -0.012627 5 N 0.035858 -0.008927 0.000000 -0.015025 0.317505 -0.277463 6 N -0.026231 0.009688 -0.000000 0.278151 -0.116677 -0.064819 7 N 6.951466 -0.000229 0.000000 0.291910 0.138742 0.057572 8 N -0.000229 7.059631 0.000017 0.001587 0.002359 0.165908 9 N 0.000000 0.000017 6.904343 0.000000 0.000000 -0.000001 10 C 0.291910 0.001587 0.000000 4.987858 -0.220650 -0.031077 11 C 0.138742 0.002359 0.000000 -0.220650 6.040792 -0.914444 12 C 0.057572 0.165908 -0.000001 -0.031077 -0.914444 11.565187 13 C 0.010237 0.008271 -0.000006 -0.012772 0.174126 -1.825778 14 C 0.009909 -0.263196 0.000016 -0.022683 -0.044988 0.443852 15 C 0.001390 0.086933 -0.000000 0.003397 -0.022676 -0.145876 16 C 0.004057 0.494371 -0.000118 -0.013298 0.012894 0.061879 17 C -0.000685 0.152465 -0.000096 -0.004439 0.013125 -0.048397 18 C 0.001303 -0.248094 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-0.033006 -0.031960 -0.000277 35 H -0.000239 -0.000003 0.000026 -0.002560 -0.001750 -0.000273 36 H -0.034289 0.001676 -0.000223 -0.000982 0.000069 0.000000 37 H 0.685696 -0.012272 0.001743 -0.002368 0.000005 -0.000000 38 H -0.012272 0.617262 -0.000885 0.001824 -0.000001 0.000000 39 H 0.001743 -0.000885 0.609770 -0.013801 -0.000038 -0.000000 40 H -0.002368 0.001824 -0.013801 0.698446 0.001601 0.000006 41 H 0.000005 -0.000001 -0.000038 0.001601 0.650240 0.002188 42 H -0.000000 0.000000 -0.000000 0.000006 0.002188 0.637884 43 H -0.000000 0.000000 -0.000000 0.000001 0.001358 0.005028 44 H 0.000282 -0.000010 -0.000002 0.000802 0.001033 -0.000124 45 H 0.000772 -0.000170 0.000051 -0.004782 -0.005599 -0.000227 46 H 0.000472 -0.000044 0.000297 -0.007187 -0.002596 -0.000163 47 H -0.000505 0.000039 -0.000063 0.002005 0.000013 0.000065 48 H 0.000008 0.000001 -0.000025 0.001022 0.000218 -0.000351 43 44 45 46 47 48 1 S 0.000920 0.001686 -0.068674 -0.007233 0.012466 0.006389 2 F -0.021562 0.004036 -0.004255 -0.001293 0.000349 0.003051 3 F -0.001504 -0.000119 0.000031 0.000754 -0.000199 -0.001209 4 O 0.000147 0.007574 -0.005891 -0.021872 -0.001565 0.006213 5 N -0.001348 0.020167 -0.112201 -0.002352 -0.000415 0.001700 6 N 0.000153 -0.017664 0.051472 0.001922 0.000400 -0.001789 7 N 0.000187 -0.005519 0.004393 -0.000086 0.000073 0.000171 8 N -0.000095 0.014242 -0.037847 -0.008891 0.006335 0.005206 9 N -0.000000 -0.000000 -0.000006 0.000000 0.000000 -0.000000 10 C -0.000089 0.001529 -0.030091 -0.001453 0.000344 0.000980 11 C 0.000712 0.045291 0.012331 0.004803 -0.001267 -0.006453 12 C 0.003855 0.413120 0.218670 -0.004767 -0.025929 0.011936 13 C 0.008656 -0.124102 -0.025491 -0.004584 -0.018326 0.009347 14 C -0.002433 0.024203 0.058709 0.022806 -0.059749 -0.114528 15 C 0.004224 0.001643 -0.073093 0.290854 0.508564 0.477913 16 C -0.003019 -0.010444 0.178264 0.028003 0.006068 -0.063041 17 C 0.000015 -0.013001 0.067909 -0.003222 0.008364 -0.010834 18 C -0.000594 0.010344 -0.094680 -0.022062 -0.027368 0.003932 19 C 0.000000 0.000055 0.001502 0.000169 -0.000058 -0.000012 20 C -0.000012 -0.000628 0.002870 -0.002812 -0.003004 0.002194 21 C -0.000012 -0.000535 -0.001494 0.002024 -0.002472 0.000039 22 C -0.000000 -0.000132 -0.001892 0.000383 -0.000261 0.000079 23 C 0.000001 0.000035 0.003678 0.000884 -0.000288 -0.000108 24 C 0.000005 0.000510 0.005645 0.000374 0.001577 -0.001168 25 C 0.000016 0.001767 -0.012401 0.006417 0.002092 -0.001534 26 C -0.001551 -0.010081 -0.034497 0.033650 0.012564 0.009687 27 C 0.008882 -0.005206 0.010784 0.017238 -0.007393 0.025698 28 C -0.014428 -0.000741 0.004031 -0.005807 -0.008018 -0.001468 29 C -0.090942 0.009622 -0.000834 -0.001301 0.001234 0.008720 30 C 0.384313 0.030726 -0.009602 0.002143 0.003445 0.009162 31 C -0.006491 0.006123 -0.025449 -0.003307 0.007507 0.041454 32 H -0.000029 0.001584 -0.004395 -0.000115 0.000017 0.000036 33 H 0.000023 -0.020960 0.017231 0.000198 -0.000244 -0.000406 34 H 0.000126 -0.009554 0.028840 0.010792 0.002349 -0.006645 35 H -0.006797 -0.023082 0.022609 0.008806 -0.034977 -0.023197 36 H -0.000002 -0.000966 -0.001286 -0.000841 0.001647 -0.000428 37 H -0.000000 0.000282 0.000772 0.000472 -0.000505 0.000008 38 H 0.000000 -0.000010 -0.000170 -0.000044 0.000039 0.000001 39 H -0.000000 -0.000002 0.000051 0.000297 -0.000063 -0.000025 40 H 0.000001 0.000802 -0.004782 -0.007187 0.002005 0.001022 41 H 0.001358 0.001033 -0.005599 -0.002596 0.000013 0.000218 42 H 0.005028 -0.000124 -0.000227 -0.000163 0.000065 -0.000351 43 H 0.664966 -0.002796 0.000705 0.000314 0.000208 -0.001289 44 H -0.002796 0.710596 -0.109645 -0.002837 0.001022 0.003394 45 H 0.000705 -0.109645 0.820106 0.010105 -0.005553 -0.006891 46 H 0.000314 -0.002837 0.010105 0.643316 -0.024907 -0.035394 47 H 0.000208 0.001022 -0.005553 -0.024907 0.588700 -0.004377 48 H -0.001289 0.003394 -0.006891 -0.035394 -0.004377 0.605426 Mulliken charges: 1 1 S -0.612095 2 F -0.324090 3 F -0.325850 4 O -0.496871 5 N 0.367274 6 N -0.357088 7 N -0.413329 8 N -0.144189 9 N -0.247839 10 C 0.295472 11 C 0.215709 12 C -0.335767 13 C -0.224610 14 C -0.098992 15 C -0.350092 16 C 1.010918 17 C 0.582860 18 C -0.254084 19 C -0.655857 20 C 0.585060 21 C -0.122209 22 C -0.218388 23 C 0.839562 24 C -0.368232 25 C 0.007833 26 C 0.309661 27 C -0.189289 28 C 0.008206 29 C 0.075857 30 C -0.218620 31 C 0.280393 32 H 0.022586 33 H 0.041904 34 H 0.478719 35 H 0.088809 36 H 0.027200 37 H 0.017143 38 H 0.064212 39 H 0.080052 40 H -0.017709 41 H 0.048810 42 H 0.068712 43 H 0.070178 44 H 0.046765 45 H 0.156238 46 H 0.078404 47 H 0.059493 48 H 0.047171 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.612095 2 F -0.324090 3 F -0.325850 4 O -0.018152 5 N 0.367274 6 N -0.357088 7 N -0.413329 8 N -0.144189 9 N -0.247839 10 C 0.318058 11 C 0.257613 12 C -0.132764 13 C -0.224610 14 C -0.010184 15 C -0.165024 16 C 1.010918 17 C 0.610060 18 C -0.254084 19 C -0.655857 20 C 0.585060 21 C -0.105066 22 C -0.154176 23 C 0.839562 24 C -0.288179 25 C -0.009876 26 C 0.309661 27 C -0.140479 28 C 0.008206 29 C 0.144569 30 C -0.148442 31 C 0.280393 Electronic spatial extent (au): = 99916.1969 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4399 Y= 0.5893 Z= -2.9384 Tot= 10.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.6158 YY= -199.4857 ZZ= -234.4969 XY= -84.9725 XZ= -79.0113 YZ= -6.5578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2503 YY= 13.3805 ZZ= -21.6308 XY= -84.9725 XZ= -79.0113 YZ= -6.5578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -298.0567 YYY= -5180.7669 ZZZ= -3936.7390 XYY= -892.2310 XXY= -1711.0083 XXZ= -1222.4740 XZZ= -909.7755 YZZ= -1591.0043 YYZ= -1220.7431 XYZ= -484.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4201.7138 YYYY= -95007.1654 ZZZZ= -59542.6311 XXXY= -2200.3737 XXXZ= -2803.7192 YYYX= -10636.2708 YYYZ= -27539.4038 ZZZX= -11596.0573 ZZZY= -24383.0564 XXYY= -16465.7366 XXZZ= -10958.3876 YYZZ= -22148.9487 XXYZ= -8546.5081 YYXZ= -4356.3382 ZZXY= -4862.6681 N-N= 3.121492760667D+03 E-N=-1.045125426730D+04 KE= 1.790023550302D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\14-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0 ,-2.973879,7.928314,6.666821\F,0,-2.010748,10.807657,2.820742\F,0,2.34 9039,9.406358,-0.071937\O,0,1.087323,8.425789,4.44831\N,0,1.127517,11. 186806,5.096705\N,0,2.119161,10.907721,5.972477\N,0,2.735293,12.582055 ,4.58938\N,0,-0.487342,7.382552,6.488948\N,0,3.761436,4.252625,11.9997 37\C,0,3.055863,11.767564,5.628224\C,0,1.517438,12.184136,4.282629\C,0 ,-0.104808,10.428564,5.10672\C,0,-0.056358,9.192578,4.169303\C,0,-1.34 6822,8.332255,4.367492\C,0,-1.3544,7.107832,3.441648\C,0,-1.471161,7.8 7694,5.798373\C,0,-2.190547,7.235693,8.03155\C,0,-0.870971,7.018666,7. 765225\C,0,2.981948,4.723722,11.286237\C,0,0.123615,6.43737,8.684363\C ,0,-0.112475,6.380326,10.061762\C,0,0.818378,5.817777,10.916927\C,0,2. 013399,5.306365,10.402796\C,0,2.264301,5.366652,9.029856\C,0,1.324673, 5.928378,8.182154\C,0,0.058729,9.653785,2.719805\C,0,1.168874,9.310352 ,1.952783\C,0,1.266874,9.753449,0.645393\C,0,0.295534,10.538291,0.0506 03\C,0,-0.817124,10.888776,0.804681\C,0,-0.912045,10.444191,2.10978\H, 0,4.002388,11.814625,6.147824\H,0,0.888577,12.583512,3.500059\H,0,0.94 5328,8.005946,5.317367\H,0,-2.208094,8.961256,4.132523\H,0,-2.740488,7 .011616,8.932636\H,0,-1.024845,6.79459,10.475526\H,0,0.629609,5.779386 ,11.983391\H,0,3.192155,4.971397,8.633051\H,0,1.51442,5.970828,7.11692 2\H,0,1.950874,8.701032,2.384556\H,0,0.412452,10.864197,-0.975677\H,0, -1.611966,11.50076,0.395462\H,0,-0.927151,11.085602,4.823347\H,0,-0.25 4335,10.104978,6.136238\H,0,-0.464686,6.500672,3.615445\H,0,-2.238522, 6.494266,3.62729\H,0,-1.365792,7.414806,2.394518\\Version=ES64L-G16Rev A.03\HF=-1795.2038496\RMSD=3.879e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 1 days 9 hours 51 minutes 2.2 seconds. Elapsed time: 0 days 8 hours 28 minutes 24.2 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 12:39:06 2024.