Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_chloroform_UV.com Output=isavuconazole_2113413_B3LYP_6311Gdp_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-121202.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= 121204. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_6311Gdp_chloroform_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 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=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------------- isavuconazole_2113413_B3LYP_6311Gdp_chloroform_UV ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1043 5.33728 7.71078 F -0.41737 7.45112 1.45462 F 2.94264 10.18003 4.78675 O 2.69278 5.91887 5.02074 H 1.75771 5.72242 4.88391 N 5.30477 6.04575 1.66308 N 4.95821 8.1135 2.51027 N 4.7806 7.16707 3.4738 N 1.87181 7.72311 8.74714 N -0.03458 9.14645 15.98451 C 5.26862 7.39211 1.44883 C 4.99133 5.94284 2.94283 C 4.40803 7.53229 4.82653 C 2.88877 7.32212 5.11414 C 1.98998 8.11309 4.09623 C 1.1521 7.42154 3.21194 C 0.39062 8.14511 2.30848 C 0.38147 9.53816 2.28142 C 1.23523 10.21757 3.13583 C 2.02022 9.50587 3.99608 C 2.54236 7.83437 6.46375 C 2.17265 7.11823 7.58385 C 1.68215 5.50282 9.33868 C 1.60634 6.8538 9.72887 C 1.25529 7.32947 11.08019 C 1.10195 6.43825 12.15306 C 0.77033 6.90168 13.41769 C 0.58551 8.2754 13.63007 C 0.73797 9.1756 12.56451 C 1.07062 8.70279 11.30463 C 0.24267 8.75732 14.93194 H 5.48139 7.84814 0.49396 H 4.90761 5.03347 3.51576 H 1.10904 6.34191 3.1681 H -0.32566 10.04498 1.62986 H 2.57468 8.90857 6.60022 H 1.49917 4.62758 9.94306 H 1.24681 5.37447 12.01534 H 0.65621 6.20697 14.2398 H 0.59535 10.2361 12.72853 H 1.18816 9.3949 10.48174 H 4.68047 8.57318 4.973 H 4.9667 6.90969 5.52648 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.104296 5.337284 7.710778 2 9 0 -0.417366 7.451124 1.454616 3 9 0 2.942640 10.180029 4.786745 4 8 0 2.692780 5.918868 5.020736 5 1 0 1.757706 5.722416 4.883906 6 7 0 5.304774 6.045755 1.663081 7 7 0 4.958214 8.113498 2.510267 8 7 0 4.780596 7.167072 3.473800 9 7 0 1.871808 7.723110 8.747143 10 7 0 -0.034584 9.146451 15.984513 11 6 0 5.268620 7.392108 1.448833 12 6 0 4.991327 5.942844 2.942826 13 6 0 4.408027 7.532292 4.826533 14 6 0 2.888772 7.322121 5.114142 15 6 0 1.989980 8.113093 4.096231 16 6 0 1.152099 7.421537 3.211943 17 6 0 0.390618 8.145114 2.308482 18 6 0 0.381466 9.538158 2.281419 19 6 0 1.235229 10.217572 3.135828 20 6 0 2.020224 9.505874 3.996080 21 6 0 2.542364 7.834372 6.463753 22 6 0 2.172650 7.118229 7.583854 23 6 0 1.682153 5.502815 9.338680 24 6 0 1.606336 6.853799 9.728871 25 6 0 1.255291 7.329474 11.080195 26 6 0 1.101949 6.438250 12.153063 27 6 0 0.770325 6.901683 13.417689 28 6 0 0.585514 8.275399 13.630068 29 6 0 0.737971 9.175600 12.564509 30 6 0 1.070616 8.702792 11.304631 31 6 0 0.242673 8.757319 14.931936 32 1 0 5.481390 7.848136 0.493956 33 1 0 4.907607 5.033470 3.515762 34 1 0 1.109038 6.341909 3.168097 35 1 0 -0.325663 10.044978 1.629856 36 1 0 2.574684 8.908570 6.600224 37 1 0 1.499172 4.627575 9.943060 38 1 0 1.246809 5.374466 12.015339 39 1 0 0.656213 6.206965 14.239804 40 1 0 0.595353 10.236101 12.728531 41 1 0 1.188160 9.394904 10.481740 42 1 0 4.680468 8.573180 4.972998 43 1 0 4.966698 6.909692 5.526479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068710 0.000000 3 F 5.718826 5.462568 0.000000 4 O 2.814406 4.973734 4.274889 0.000000 5 H 2.873962 4.413547 4.613439 0.965235 0.000000 6 N 6.878926 5.895880 5.694662 4.255874 4.802078 7 N 6.549620 5.518152 3.676335 4.031259 4.647008 8 N 5.335043 5.583601 3.765610 2.882707 3.635009 9 N 2.611564 7.648218 4.782038 4.220829 4.352057 10 N 9.356241 14.633474 11.632805 11.749903 11.754139 11 C 7.310759 5.686295 4.931972 4.643692 5.187882 12 C 5.606694 5.808927 5.054789 3.098645 3.777921 13 C 4.294660 5.887345 3.026459 2.362821 3.209851 14 C 3.361175 4.933490 2.877104 1.419949 1.972657 15 C 4.558852 3.634783 2.378360 2.482592 2.527789 16 C 5.048793 2.356331 3.646274 2.811306 2.459519 17 C 6.324983 1.365118 4.098229 4.196718 3.790937 18 C 7.077671 2.382739 3.639817 5.093652 4.819425 19 C 6.745566 3.634663 2.375329 4.914895 4.851308 20 C 5.584191 4.077117 1.389420 3.790628 3.895087 21 C 2.825318 5.830809 2.911131 2.402931 2.751720 22 C 1.786770 6.662324 4.217976 2.877251 3.067604 23 C 1.689873 8.388227 6.647200 4.454111 4.460823 24 C 2.573030 8.539055 6.105254 4.921483 4.977613 25 C 4.005322 9.770586 7.111984 6.385392 6.420985 26 C 4.685160 10.853156 8.464732 7.326021 7.333695 27 C 6.065942 12.034434 9.484709 8.670097 8.671277 28 C 6.780650 12.244461 9.348156 9.171391 9.186245 29 C 6.337051 11.302139 8.146352 8.446070 8.482688 30 C 5.030996 10.040098 6.940428 7.061798 7.111993 31 C 8.204109 13.556546 10.594283 10.596778 10.605134 32 H 8.354140 5.989642 5.505544 5.655984 6.136462 33 H 5.054603 6.200702 5.653633 2.820343 3.502619 34 H 4.757705 2.548781 4.551185 2.473757 1.936115 35 H 8.065029 2.601384 4.545986 6.134643 5.797742 36 H 3.769440 6.128115 2.245152 3.383348 3.710091 37 H 2.419286 9.148728 7.713685 5.226989 5.182717 38 H 4.389295 10.890861 8.844312 7.163217 7.158172 39 H 6.743995 12.890366 10.505870 9.445730 9.432969 40 H 7.173086 11.656880 8.281598 9.080077 9.124832 41 H 4.998181 9.372564 6.010623 6.645997 6.719174 42 H 4.960154 6.294913 2.374174 3.316407 4.083789 43 H 3.928992 6.772102 3.916519 2.531444 3.481401 6 7 8 9 10 6 N 0.000000 7 N 2.261280 0.000000 8 N 2.193358 1.362228 0.000000 9 N 8.048771 6.969715 6.048006 0.000000 10 N 15.595720 14.406607 13.550714 7.618383 0.000000 11 C 1.363773 1.320378 2.095066 8.056874 15.572016 12 C 1.321585 2.213581 1.350953 6.825748 14.339054 13 C 3.608514 2.450631 1.449855 4.673329 12.117872 14 C 4.401818 3.418923 2.508737 3.793904 11.403471 15 C 4.602387 3.365367 3.011630 4.668729 12.103633 16 C 4.640739 3.931624 3.646822 5.589934 12.943032 17 C 5.382637 4.572160 4.646121 6.620300 13.719231 18 C 6.067799 4.798818 5.137720 6.879034 13.715003 19 C 6.011176 4.321929 4.689286 6.173688 12.955633 20 C 5.310704 3.574652 3.655465 5.076699 12.168564 21 C 5.820353 4.641583 3.794047 2.382414 9.950230 22 C 6.783506 5.872922 4.867886 1.345224 8.919453 23 C 8.504880 8.010959 6.838634 2.305557 7.771124 24 C 8.910014 8.057926 7.021394 1.337896 6.861627 25 C 10.330938 9.368564 8.385189 2.445031 5.386791 26 C 11.307410 10.519541 9.454799 3.720731 4.827636 27 C 12.627931 11.746436 10.725373 4.868471 3.503633 28 C 13.055708 11.949757 11.044314 5.079619 2.585859 29 C 12.226723 10.955651 10.149778 4.238820 3.506297 30 C 10.860360 9.633355 8.800244 2.853494 4.829037 31 C 14.458214 13.302206 12.426203 6.478837 1.155947 32 H 2.155603 2.099914 3.135990 9.008874 16.494513 33 H 2.148229 3.240394 2.137791 6.619485 14.028956 34 H 4.467324 4.288056 3.775538 5.797869 13.169428 35 H 6.906280 5.694304 6.144620 7.802290 14.385696 36 H 6.326491 4.800115 4.203973 2.551198 9.743190 37 H 9.222358 8.908594 7.685578 3.339373 7.698818 38 H 11.139432 10.565189 9.415890 4.072819 5.623538 39 H 13.409290 12.638201 11.568889 5.826293 3.487376 40 H 12.735063 11.311628 10.610619 4.878105 3.490785 41 H 10.292330 8.910650 8.184134 2.504216 5.642459 42 H 4.211079 2.520614 2.057853 4.780728 11.992240 43 H 3.973226 3.247577 2.077106 4.540118 11.806201 11 12 13 14 15 11 C 0.000000 12 C 2.099827 0.000000 13 C 3.488428 2.532772 0.000000 14 C 4.370705 3.322312 1.560457 0.000000 15 C 4.275280 3.879228 2.591838 1.571498 0.000000 16 C 4.478300 4.122939 3.635964 2.577650 1.400807 17 C 5.010082 5.139933 4.780764 3.845753 2.398964 18 C 5.402130 5.883414 5.168588 4.384259 2.812769 19 C 5.205520 5.693753 4.487300 3.877057 2.433281 20 C 4.637731 4.757308 3.207223 2.602540 1.396705 21 C 5.725163 4.687454 2.500488 1.484537 2.447034 22 C 6.877392 5.555683 3.573678 2.579512 3.631341 23 C 8.870280 7.214652 5.648773 4.755263 5.864433 24 C 9.069792 7.637958 5.687068 4.812452 5.784431 25 C 10.434264 9.060766 7.006366 6.185637 7.066087 26 C 11.526124 10.010053 8.112036 7.315762 8.276850 27 C 12.795651 11.333975 9.350856 8.579830 9.478642 28 C 13.080297 11.792758 9.626320 8.873259 9.638097 29 C 12.135315 11.005387 8.720438 7.973036 8.626018 30 C 10.792492 9.638935 7.380660 6.598037 7.290679 31 C 14.453996 13.198854 10.998638 10.268920 10.994572 32 H 1.079362 3.141220 4.474717 5.323953 5.023597 33 H 3.156850 1.078066 2.865626 3.445060 4.281772 34 H 4.621786 3.909241 3.879530 2.813425 2.185082 35 H 6.194069 6.842644 6.240205 5.466881 3.895817 36 H 6.007810 5.292660 2.898494 2.196340 2.691588 37 H 9.695529 7.932739 6.563358 5.701755 6.824598 38 H 11.484637 9.831325 8.144228 7.356353 8.412173 39 H 13.648729 12.103086 10.219700 9.460740 10.406937 40 H 12.536320 11.554941 9.180884 8.469355 8.998264 41 H 10.112109 9.122282 6.768917 5.999968 6.562064 42 H 3.763056 3.337199 1.085875 2.189805 2.866902 43 H 4.117169 2.758743 1.090719 2.158216 3.514916 16 17 18 19 20 16 C 0.000000 17 C 1.385518 0.000000 18 C 2.437178 1.393337 0.000000 19 C 2.798306 2.385991 1.385832 0.000000 20 C 2.390183 2.712060 2.372052 1.364831 0.000000 21 C 3.560553 4.689653 5.006424 4.296898 3.025882 22 C 4.499681 5.662127 6.097558 5.501783 4.312332 23 C 6.442000 7.620596 8.232904 7.804105 6.684471 24 C 6.557363 7.629393 8.010657 7.410864 6.330063 25 C 7.869467 8.851886 9.113743 8.453075 7.450270 26 C 8.995165 10.016744 10.371976 9.778117 8.762986 27 C 10.226106 11.185025 11.450708 10.813321 9.854480 28 C 10.468401 11.324013 11.420509 10.692205 9.817647 29 C 9.524638 10.313518 10.295654 9.499105 8.670134 30 C 8.193891 9.039032 9.087966 8.309693 7.413610 31 C 11.830875 12.639156 12.675352 11.927517 11.104637 32 H 5.129542 5.412639 5.662192 5.533859 5.195444 33 H 4.460831 5.616319 6.503981 6.364403 5.345099 34 H 1.081376 2.122879 3.395816 3.877851 3.395069 35 H 3.401356 2.140812 1.086937 2.175804 3.375327 36 H 3.964273 4.875660 4.884533 3.938231 2.728693 37 H 7.296206 8.478724 9.168633 8.812272 7.709466 38 H 9.038764 10.130776 10.622351 10.114422 9.054017 39 H 11.105620 12.090633 12.416735 11.820259 10.847913 40 H 9.939677 10.629749 10.472584 9.614038 8.878017 41 H 7.532956 8.306636 8.241149 7.391984 6.539758 42 H 4.108161 5.068106 5.163061 4.236613 2.983485 43 H 4.491128 5.729073 6.201903 5.530022 4.214735 21 22 23 24 25 21 C 0.000000 22 C 1.379919 0.000000 23 C 3.800175 2.435070 0.000000 24 C 3.535345 2.234219 1.408245 0.000000 25 C 4.819026 3.620852 2.559642 1.474983 0.000000 26 C 6.032595 4.741987 3.021991 2.510736 1.403153 27 C 7.236522 6.003919 4.407559 3.782669 2.425299 28 C 7.441763 6.357259 5.225500 4.275788 2.800933 29 C 6.501842 5.576558 4.978635 3.766386 2.424663 30 C 5.133643 4.191599 3.805101 2.487728 1.403737 31 C 8.823295 7.772113 6.629360 5.705686 4.230845 32 H 6.654062 7.857937 9.907768 10.064214 11.410407 33 H 4.704262 5.326874 6.673096 7.267373 8.708139 34 H 3.891429 4.607912 6.253690 6.599477 7.974833 35 H 6.039778 7.089254 9.169980 8.916854 9.959030 36 H 1.083314 2.081941 4.460372 3.866292 4.929958 37 H 4.845346 3.496110 1.079260 2.239070 2.941566 38 H 6.208841 4.851386 2.714867 2.746930 2.167169 39 H 8.165353 6.887064 5.056619 4.655067 3.406178 40 H 6.986172 6.219059 5.922518 4.632495 3.406026 41 H 4.518113 3.814474 4.086438 2.683076 2.151431 42 H 2.709184 3.901615 6.121782 5.918183 7.111715 43 H 2.758788 3.476059 5.224980 5.381009 6.692871 26 27 28 29 30 26 C 0.000000 27 C 1.387092 0.000000 28 C 2.413165 1.402268 0.000000 29 C 2.791926 2.428922 1.403218 0.000000 30 C 2.418464 2.792702 2.413637 1.386179 0.000000 31 C 3.720023 2.452498 1.429912 2.454585 3.720995 32 H 12.534036 13.788139 14.025320 13.036887 11.707094 33 H 9.542505 10.892910 11.466899 10.789946 9.426182 34 H 8.985485 10.270453 10.652009 9.821408 8.472215 35 H 11.215367 12.248857 12.164158 11.020607 9.866728 36 H 6.253435 7.332199 7.333240 6.246400 4.943279 37 H 2.884518 4.216139 5.266443 5.304333 4.317977 38 H 1.082400 2.127443 3.385273 3.874161 3.407918 39 H 2.146313 1.082371 2.157590 3.409705 3.875064 40 H 3.874464 3.409384 2.158059 1.082546 2.145787 41 H 3.397434 3.874343 3.395356 2.142123 1.081659 42 H 8.301630 9.454942 9.581346 8.575385 7.289541 43 H 7.685711 8.937606 9.312791 8.517649 7.195950 31 32 33 34 35 31 C 0.000000 32 H 15.385904 0.000000 33 H 12.882457 4.169278 0.000000 34 H 12.040461 5.342023 4.032618 0.000000 35 H 13.376337 6.311755 7.487254 4.258788 0.000000 36 H 8.653241 6.845434 5.474745 4.529389 5.865833 37 H 6.597155 10.747820 7.286449 6.999376 10.088986 38 H 4.578048 12.521701 9.260698 8.901046 11.495417 39 H 2.674765 14.660290 11.595539 11.081785 13.217610 40 H 2.676971 13.388822 11.425323 10.335884 11.138464 41 H 4.593986 10.980899 9.021155 7.925681 9.003894 42 H 10.904512 4.607492 3.834668 4.581632 6.197107 43 H 10.686101 5.145082 2.750761 4.556960 7.281674 36 37 38 39 40 36 H 0.000000 37 H 5.536984 0.000000 38 H 6.601258 2.217177 0.000000 39 H 8.327207 4.654789 2.447469 0.000000 40 H 6.575427 6.327029 4.956665 4.303671 0.000000 41 H 4.150318 4.807737 4.303404 4.956709 2.471255 42 H 2.682290 7.098589 8.462645 10.376285 8.921982 43 H 3.296994 6.061187 7.635430 9.746596 9.057771 41 42 43 41 H 0.000000 42 H 6.574016 0.000000 43 H 6.708818 1.776362 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3066867 0.0580313 0.0548563 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.3892615072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.02D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.20D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2962 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 902 536. EnCoef did 3 forward-backward iterations EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.02022 SCF Done: E(RB3LYP) = -1755.16859387 A.U. after 20 cycles NFock= 20 Conv=0.36D-08 -V/T= 2.0034 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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.13309473D+03 **** Warning!!: The smallest alpha delta epsilon is 0.30957044D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2962 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 902 536. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 10 was old state 12 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 98 NMult 80 NNew 18 Iteration 5 Dimension 110 NMult 98 NNew 12 *********************************************************************** 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 -0.3097 1.3379 -2.3719 7.5117 0.1654 2 0.1339 -0.4529 1.1079 1.4506 0.0483 3 -0.2772 0.3695 -1.1114 1.4486 0.0666 4 0.5181 0.0809 -1.6186 2.8950 0.1673 5 -0.0476 0.1703 0.0815 0.0379 0.0024 6 0.0376 0.3371 0.0647 0.1192 0.0076 7 0.1258 0.0345 -0.4865 0.2537 0.0176 8 0.0747 -0.0726 -0.0335 0.0120 0.0009 9 -0.2414 -0.0777 0.6335 0.4657 0.0355 10 0.2165 0.0308 -0.3802 0.1924 0.0150 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0103 -0.0445 0.0785 0.0082 0.1664 2 -0.0069 0.0227 -0.0550 0.0036 0.0480 3 0.0189 -0.0255 0.0766 0.0069 0.0665 4 -0.0450 -0.0072 0.1401 0.0217 0.1669 5 0.0042 -0.0160 -0.0074 0.0003 0.0024 6 -0.0035 -0.0324 -0.0064 0.0011 0.0077 7 -0.0131 -0.0037 0.0507 0.0028 0.0176 8 -0.0079 0.0079 0.0036 0.0001 0.0008 9 0.0276 0.0090 -0.0727 0.0061 0.0357 10 -0.0263 -0.0036 0.0443 0.0027 0.0152 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.5684 -0.4333 -0.3458 2 -0.8622 0.1809 0.2259 3 1.5585 -0.2619 -0.3689 4 1.8053 -1.2261 0.5398 5 0.4466 0.0356 -0.0671 6 0.5189 -0.0229 -0.0497 7 0.8215 -0.3641 0.1491 8 0.0246 -0.1181 0.2010 9 -1.2427 0.5513 -0.0623 10 0.6004 -0.5711 0.8806 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0711 -1.4375 1.9472 0.0295 0.2664 0.7797 2 -0.0484 0.6837 -1.3423 -0.0119 -0.1697 -0.6083 3 0.1350 -0.7348 1.9801 0.2272 0.2730 0.8744 4 -0.4432 -0.1134 4.5050 -0.6717 -0.1523 1.9776 5 -0.0864 -0.4487 -1.0507 0.0638 0.2266 -0.4405 6 -0.0445 -0.7463 -0.3707 -0.1745 -0.0004 -0.6476 7 -0.1083 -0.1073 1.8685 -0.1900 -0.0722 0.6351 8 -0.0840 0.2301 0.0223 -0.0641 0.0022 0.0852 9 0.4116 0.2386 -1.5763 0.3552 -0.1507 -0.8639 10 -0.3257 -0.0806 0.9289 -0.3955 -0.0347 0.4968 <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 67.2715 -56.8324 166.2313 58.8901 86.87 2 -27.0221 -20.8132 14.2273 -11.2027 92.49 3 14.2844 2.0960 65.0002 27.1269 86.62 4 -44.0424 -2.6232 71.9017 8.4120 89.46 5 11.7144 3.7772 -1.7428 4.5829 77.28 6 7.9703 -1.2698 -12.3212 -1.8736 92.52 7 -3.3509 -6.4350 -2.7755 -4.1871 92.22 8 -1.4733 0.3001 -1.4112 -0.8615 98.26 9 -46.3386 -85.5737 -21.1567 -51.0230 103.45 10 70.7076 83.8025 -1.6834 50.9422 66.09 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) 1 343.5211 409.9208 -579.9670 57.8249 2 81.6151 57.9529 -176.9576 -12.4632 3 305.4928 68.4286 -289.9412 27.9934 4 -661.4384 70.1831 617.8335 8.8594 5 15.0474 -4.2864 3.8667 4.8759 6 -13.8140 5.4489 2.2754 -2.0299 7 -73.0974 8.8875 51.2914 -4.3062 8 -1.2991 -6.0654 4.7665 -0.8660 9 -212.1863 30.3094 27.9093 -51.3225 10 -91.9180 12.4408 236.7789 52.4339 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0032 -0.0595 -0.1862 0.2489 0.1659 2 -0.0009 -0.0103 -0.0610 0.0722 0.0481 3 -0.0052 -0.0094 -0.0851 0.0998 0.0665 4 -0.0233 -0.0006 -0.2267 0.2506 0.1671 5 -0.0002 -0.0027 -0.0006 0.0035 0.0024 6 -0.0001 -0.0109 -0.0004 0.0115 0.0076 7 -0.0016 -0.0001 -0.0246 0.0264 0.0176 8 -0.0006 -0.0006 -0.0001 0.0013 0.0009 9 -0.0067 -0.0007 -0.0460 0.0534 0.0356 10 -0.0057 -0.0001 -0.0168 0.0226 0.0151 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8990 eV 1379.21 nm f=0.1654 =0.000 107 ->109 0.14209 108 ->109 0.80116 108 <-109 -0.41106 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.13555803 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 1.3583 eV 912.79 nm f=0.0483 =0.000 107 ->109 0.68987 108 ->109 -0.16436 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8755 eV 661.07 nm f=0.0666 =0.000 105 ->109 -0.12467 106 ->109 0.68827 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3581 eV 525.77 nm f=0.1673 =0.000 104 ->109 0.16007 105 ->109 0.65580 106 ->109 0.10270 108 ->110 -0.17193 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5315 eV 489.77 nm f=0.0024 =0.000 104 ->109 0.63938 108 ->110 0.28346 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6032 eV 476.28 nm f=0.0076 =0.000 104 ->109 -0.24686 105 ->109 0.21021 108 ->110 0.62088 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.8335 eV 437.57 nm f=0.0176 =0.000 103 ->109 0.70448 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.9437 eV 421.18 nm f=0.0009 =0.000 102 ->109 0.70604 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1143 eV 398.12 nm f=0.0355 =0.000 100 ->109 0.37349 101 ->109 0.59620 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.1857 eV 389.19 nm f=0.0150 =0.000 100 ->109 0.59181 101 ->109 -0.36720 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93798 -24.69490 -24.68628 -19.17347 -14.41521 Alpha occ. eigenvalues -- -14.36311 -14.35042 -14.33320 -14.31878 -10.29854 Alpha occ. eigenvalues -- -10.28480 -10.26758 -10.26516 -10.26338 -10.25680 Alpha occ. eigenvalues -- -10.25099 -10.24890 -10.24597 -10.24153 -10.23297 Alpha occ. eigenvalues -- -10.23024 -10.22825 -10.22036 -10.21709 -10.21595 Alpha occ. eigenvalues -- -10.21415 -10.20896 -10.19558 -10.18560 -10.16229 Alpha occ. eigenvalues -- -8.02211 -5.98450 -5.98090 -5.97929 -1.22898 Alpha occ. eigenvalues -- -1.21635 -1.09545 -1.08215 -1.01636 -0.93544 Alpha occ. eigenvalues -- -0.92244 -0.90340 -0.88142 -0.86243 -0.85419 Alpha occ. eigenvalues -- -0.85110 -0.82182 -0.78973 -0.78836 -0.76053 Alpha occ. eigenvalues -- -0.75119 -0.73466 -0.68715 -0.67798 -0.64986 Alpha occ. eigenvalues -- -0.64553 -0.63123 -0.62236 -0.61910 -0.60834 Alpha occ. eigenvalues -- -0.59587 -0.58485 -0.56642 -0.56087 -0.54596 Alpha occ. eigenvalues -- -0.53880 -0.52966 -0.51898 -0.51173 -0.50661 Alpha occ. eigenvalues -- -0.49683 -0.48427 -0.47769 -0.47546 -0.47059 Alpha occ. eigenvalues -- -0.46850 -0.46039 -0.45729 -0.44980 -0.44715 Alpha occ. eigenvalues -- -0.44200 -0.43790 -0.43437 -0.42839 -0.42624 Alpha occ. eigenvalues -- -0.42277 -0.40577 -0.40062 -0.39312 -0.39039 Alpha occ. eigenvalues -- -0.38845 -0.38102 -0.37576 -0.36250 -0.35848 Alpha occ. eigenvalues -- -0.34784 -0.34005 -0.33913 -0.33141 -0.32667 Alpha occ. eigenvalues -- -0.30684 -0.29822 -0.29522 -0.28400 -0.27512 Alpha occ. eigenvalues -- -0.26766 -0.24874 -0.20340 Alpha virt. eigenvalues -- -0.17245 -0.09555 -0.05098 -0.03832 -0.02598 Alpha virt. eigenvalues -- -0.02274 -0.01891 -0.01654 -0.00938 -0.00611 Alpha virt. eigenvalues -- -0.00006 0.00141 0.00775 0.00833 0.01068 Alpha virt. eigenvalues -- 0.01213 0.01892 0.02121 0.02348 0.02795 Alpha virt. eigenvalues -- 0.02893 0.03211 0.03484 0.03848 0.04275 Alpha virt. eigenvalues -- 0.04429 0.04849 0.05106 0.05584 0.05841 Alpha virt. eigenvalues -- 0.06067 0.06417 0.06488 0.06690 0.07163 Alpha virt. eigenvalues -- 0.07306 0.07624 0.08014 0.08159 0.08320 Alpha virt. eigenvalues -- 0.08645 0.08955 0.09407 0.09471 0.09829 Alpha virt. eigenvalues -- 0.10006 0.10184 0.10411 0.10517 0.10873 Alpha virt. eigenvalues -- 0.11111 0.11529 0.11774 0.11829 0.11935 Alpha virt. eigenvalues -- 0.12124 0.12280 0.12428 0.12697 0.12766 Alpha virt. eigenvalues -- 0.12848 0.13102 0.13289 0.13518 0.13720 Alpha virt. eigenvalues -- 0.13803 0.13874 0.14261 0.14599 0.14704 Alpha virt. eigenvalues -- 0.14922 0.15121 0.15303 0.15664 0.15837 Alpha virt. eigenvalues -- 0.16043 0.16295 0.16644 0.16957 0.17282 Alpha virt. eigenvalues -- 0.17365 0.17933 0.18040 0.18174 0.18268 Alpha virt. eigenvalues -- 0.18445 0.18683 0.18814 0.19290 0.19333 Alpha virt. eigenvalues -- 0.19837 0.20010 0.20067 0.20282 0.20601 Alpha virt. eigenvalues -- 0.20766 0.21203 0.21591 0.21756 0.21964 Alpha virt. eigenvalues -- 0.22275 0.22419 0.22607 0.22791 0.23049 Alpha virt. eigenvalues -- 0.23245 0.23648 0.23752 0.23798 0.24221 Alpha virt. eigenvalues -- 0.24541 0.24673 0.24738 0.24967 0.25268 Alpha virt. eigenvalues -- 0.25374 0.25666 0.25930 0.26069 0.26228 Alpha virt. eigenvalues -- 0.26388 0.26656 0.26916 0.27198 0.27632 Alpha virt. eigenvalues -- 0.27711 0.27756 0.28274 0.28342 0.28540 Alpha virt. eigenvalues -- 0.28944 0.29144 0.29431 0.29690 0.29809 Alpha virt. eigenvalues -- 0.30025 0.30328 0.30355 0.30735 0.31116 Alpha virt. eigenvalues -- 0.31588 0.31778 0.31929 0.32154 0.32593 Alpha virt. eigenvalues -- 0.33069 0.33358 0.33651 0.33891 0.34236 Alpha virt. eigenvalues -- 0.34463 0.34663 0.35183 0.35258 0.35615 Alpha virt. eigenvalues -- 0.35843 0.36218 0.36579 0.36819 0.37174 Alpha virt. eigenvalues -- 0.37519 0.37643 0.38009 0.38510 0.38905 Alpha virt. eigenvalues -- 0.39195 0.39841 0.40091 0.40267 0.40467 Alpha virt. eigenvalues -- 0.40569 0.41417 0.41710 0.42032 0.42285 Alpha virt. eigenvalues -- 0.42494 0.43068 0.43277 0.43568 0.43888 Alpha virt. eigenvalues -- 0.44156 0.44480 0.44900 0.45290 0.45781 Alpha virt. eigenvalues -- 0.45896 0.46135 0.46328 0.46867 0.47448 Alpha virt. eigenvalues -- 0.47580 0.47666 0.47874 0.48656 0.49355 Alpha virt. eigenvalues -- 0.49722 0.49981 0.50332 0.50855 0.50977 Alpha virt. eigenvalues -- 0.51529 0.51623 0.52267 0.52562 0.52798 Alpha virt. eigenvalues -- 0.53082 0.53643 0.54142 0.54317 0.55155 Alpha virt. eigenvalues -- 0.55452 0.55600 0.56435 0.56670 0.56888 Alpha virt. eigenvalues -- 0.57143 0.57234 0.57520 0.57637 0.58419 Alpha virt. eigenvalues -- 0.58604 0.58954 0.59398 0.59636 0.60017 Alpha virt. eigenvalues -- 0.60571 0.60843 0.60993 0.61523 0.61622 Alpha virt. eigenvalues -- 0.62334 0.62779 0.63254 0.63261 0.63973 Alpha virt. eigenvalues -- 0.64029 0.64458 0.64786 0.65385 0.65605 Alpha virt. eigenvalues -- 0.65946 0.66162 0.66648 0.66921 0.67008 Alpha virt. eigenvalues -- 0.67667 0.68217 0.68366 0.68438 0.68872 Alpha virt. eigenvalues -- 0.69230 0.69442 0.69898 0.70030 0.70316 Alpha virt. eigenvalues -- 0.71451 0.71556 0.72122 0.72268 0.72424 Alpha virt. eigenvalues -- 0.72764 0.73042 0.73506 0.73988 0.74114 Alpha virt. eigenvalues -- 0.74415 0.74496 0.74782 0.75185 0.75339 Alpha virt. eigenvalues -- 0.75711 0.75917 0.76494 0.76646 0.77239 Alpha virt. eigenvalues -- 0.77358 0.77794 0.78012 0.78352 0.78630 Alpha virt. eigenvalues -- 0.79121 0.79595 0.79919 0.80277 0.80784 Alpha virt. eigenvalues -- 0.80916 0.81611 0.82029 0.82218 0.82574 Alpha virt. eigenvalues -- 0.83143 0.83145 0.83659 0.84149 0.84628 Alpha virt. eigenvalues -- 0.85159 0.85598 0.85780 0.85918 0.86667 Alpha virt. eigenvalues -- 0.86913 0.87255 0.87546 0.87801 0.88230 Alpha virt. eigenvalues -- 0.88392 0.88663 0.89039 0.89255 0.89472 Alpha virt. eigenvalues -- 0.89881 0.90139 0.90173 0.90810 0.91077 Alpha virt. eigenvalues -- 0.91742 0.92219 0.92724 0.92817 0.93202 Alpha virt. eigenvalues -- 0.93343 0.94092 0.94247 0.94665 0.94865 Alpha virt. eigenvalues -- 0.95235 0.95421 0.95633 0.96499 0.97074 Alpha virt. eigenvalues -- 0.97275 0.97834 0.98595 0.98917 0.99095 Alpha virt. eigenvalues -- 0.99652 0.99710 1.00191 1.00904 1.01102 Alpha virt. eigenvalues -- 1.01696 1.02511 1.03304 1.03629 1.03983 Alpha virt. eigenvalues -- 1.04286 1.04482 1.05074 1.05370 1.05833 Alpha virt. eigenvalues -- 1.07426 1.07659 1.08100 1.08613 1.08839 Alpha virt. eigenvalues -- 1.09499 1.10084 1.10168 1.10616 1.11262 Alpha virt. eigenvalues -- 1.11691 1.11955 1.12343 1.13061 1.14175 Alpha virt. eigenvalues -- 1.14715 1.15516 1.16257 1.16644 1.17320 Alpha virt. eigenvalues -- 1.17885 1.18128 1.18569 1.19924 1.20085 Alpha virt. eigenvalues -- 1.20601 1.20996 1.21896 1.22334 1.22939 Alpha virt. eigenvalues -- 1.23357 1.23939 1.24630 1.24912 1.25848 Alpha virt. eigenvalues -- 1.26325 1.26713 1.27499 1.28272 1.28517 Alpha virt. eigenvalues -- 1.29404 1.29638 1.30551 1.30711 1.30989 Alpha virt. eigenvalues -- 1.31353 1.31919 1.32302 1.33743 1.34384 Alpha virt. eigenvalues -- 1.34897 1.35331 1.36163 1.37604 1.38974 Alpha virt. eigenvalues -- 1.39210 1.39748 1.39829 1.40651 1.41099 Alpha virt. eigenvalues -- 1.41522 1.42038 1.42302 1.42498 1.43668 Alpha virt. eigenvalues -- 1.43939 1.44478 1.44950 1.45363 1.46407 Alpha virt. eigenvalues -- 1.46997 1.47769 1.48417 1.48672 1.49038 Alpha virt. eigenvalues -- 1.49921 1.50807 1.51206 1.51830 1.53002 Alpha virt. eigenvalues -- 1.53335 1.53758 1.54286 1.54462 1.55534 Alpha virt. eigenvalues -- 1.55899 1.57088 1.57685 1.58522 1.60117 Alpha virt. eigenvalues -- 1.60755 1.61698 1.62635 1.62960 1.63014 Alpha virt. eigenvalues -- 1.65611 1.66366 1.66568 1.67888 1.68226 Alpha virt. eigenvalues -- 1.68986 1.69530 1.69898 1.71749 1.71915 Alpha virt. eigenvalues -- 1.72927 1.73140 1.73910 1.75190 1.75994 Alpha virt. eigenvalues -- 1.76703 1.77829 1.78922 1.79314 1.79484 Alpha virt. eigenvalues -- 1.80496 1.81803 1.82944 1.83700 1.84676 Alpha virt. eigenvalues -- 1.85337 1.85942 1.86132 1.87365 1.88006 Alpha virt. eigenvalues -- 1.89659 1.90352 1.94020 1.94927 1.95435 Alpha virt. eigenvalues -- 1.95895 1.96408 1.96936 1.98594 1.98803 Alpha virt. eigenvalues -- 2.00019 2.01598 2.02110 2.02954 2.03283 Alpha virt. eigenvalues -- 2.03802 2.04453 2.04865 2.05718 2.06904 Alpha virt. eigenvalues -- 2.07392 2.08452 2.09295 2.10578 2.11636 Alpha virt. eigenvalues -- 2.12110 2.13136 2.13667 2.14439 2.16032 Alpha virt. eigenvalues -- 2.18219 2.18869 2.21568 2.21805 2.23202 Alpha virt. eigenvalues -- 2.24246 2.25289 2.26831 2.28124 2.28711 Alpha virt. eigenvalues -- 2.29439 2.30070 2.31771 2.33993 2.34829 Alpha virt. eigenvalues -- 2.36630 2.38330 2.39621 2.41762 2.42909 Alpha virt. eigenvalues -- 2.43170 2.44350 2.44817 2.46060 2.48110 Alpha virt. eigenvalues -- 2.49363 2.51072 2.51248 2.53293 2.53914 Alpha virt. eigenvalues -- 2.54720 2.56686 2.57843 2.58675 2.61237 Alpha virt. eigenvalues -- 2.62304 2.62746 2.63927 2.66141 2.68183 Alpha virt. eigenvalues -- 2.69868 2.70688 2.72235 2.73489 2.75447 Alpha virt. eigenvalues -- 2.76291 2.77971 2.79739 2.80016 2.81253 Alpha virt. eigenvalues -- 2.82230 2.83411 2.84755 2.85398 2.86893 Alpha virt. eigenvalues -- 2.87687 2.88091 2.88474 2.89183 2.89418 Alpha virt. eigenvalues -- 2.90282 2.91864 2.92374 2.93010 2.93463 Alpha virt. eigenvalues -- 2.94877 2.95642 2.96077 2.97274 2.98231 Alpha virt. eigenvalues -- 2.99515 3.00857 3.02276 3.02987 3.04895 Alpha virt. eigenvalues -- 3.05312 3.06172 3.07021 3.10584 3.10883 Alpha virt. eigenvalues -- 3.11700 3.12332 3.12482 3.12993 3.13566 Alpha virt. eigenvalues -- 3.14170 3.14897 3.15418 3.18845 3.19551 Alpha virt. eigenvalues -- 3.21038 3.21318 3.22011 3.23272 3.23703 Alpha virt. eigenvalues -- 3.23856 3.25293 3.25928 3.26725 3.27635 Alpha virt. eigenvalues -- 3.28269 3.30219 3.30797 3.31258 3.31779 Alpha virt. eigenvalues -- 3.32285 3.33950 3.34297 3.34986 3.36408 Alpha virt. eigenvalues -- 3.37592 3.37911 3.38762 3.38871 3.39574 Alpha virt. eigenvalues -- 3.39987 3.40437 3.40777 3.41195 3.41587 Alpha virt. eigenvalues -- 3.42026 3.42597 3.43058 3.43574 3.44630 Alpha virt. eigenvalues -- 3.45221 3.45513 3.45891 3.46450 3.46782 Alpha virt. eigenvalues -- 3.47463 3.48019 3.48844 3.50759 3.51180 Alpha virt. eigenvalues -- 3.51622 3.51901 3.52908 3.53211 3.53800 Alpha virt. eigenvalues -- 3.54662 3.55179 3.56132 3.56983 3.57708 Alpha virt. eigenvalues -- 3.58366 3.58679 3.58966 3.59346 3.59556 Alpha virt. eigenvalues -- 3.60231 3.61259 3.61753 3.62558 3.62976 Alpha virt. eigenvalues -- 3.63331 3.63818 3.64268 3.64754 3.65129 Alpha virt. eigenvalues -- 3.65767 3.66831 3.67546 3.68936 3.69316 Alpha virt. eigenvalues -- 3.69833 3.70575 3.70773 3.71620 3.73359 Alpha virt. eigenvalues -- 3.74058 3.74953 3.75538 3.75845 3.76461 Alpha virt. eigenvalues -- 3.77504 3.79382 3.80674 3.81417 3.81759 Alpha virt. eigenvalues -- 3.82382 3.83511 3.84726 3.85570 3.86659 Alpha virt. eigenvalues -- 3.86728 3.87712 3.89396 3.90143 3.91386 Alpha virt. eigenvalues -- 3.91631 3.92772 3.93835 3.96248 3.96934 Alpha virt. eigenvalues -- 3.97831 3.98277 3.98802 3.99551 4.00012 Alpha virt. eigenvalues -- 4.00192 4.00849 4.02394 4.05127 4.05454 Alpha virt. eigenvalues -- 4.05603 4.06139 4.06604 4.07535 4.10224 Alpha virt. eigenvalues -- 4.10649 4.11488 4.12513 4.12863 4.13782 Alpha virt. eigenvalues -- 4.16230 4.18764 4.19156 4.22637 4.23911 Alpha virt. eigenvalues -- 4.26514 4.30593 4.39184 4.39853 4.43151 Alpha virt. eigenvalues -- 4.48443 4.50234 4.51938 4.53707 4.60813 Alpha virt. eigenvalues -- 4.61402 4.63758 4.65553 4.71373 4.75983 Alpha virt. eigenvalues -- 4.76748 4.78941 4.80424 4.81014 4.84488 Alpha virt. eigenvalues -- 4.85137 4.94428 4.97059 4.97794 4.98872 Alpha virt. eigenvalues -- 5.00688 5.02136 5.04097 5.05790 5.09566 Alpha virt. eigenvalues -- 5.11079 5.11103 5.11532 5.15110 5.15528 Alpha virt. eigenvalues -- 5.18115 5.21248 5.24174 5.26479 5.27074 Alpha virt. eigenvalues -- 5.30202 5.31061 5.35187 5.39404 5.45661 Alpha virt. eigenvalues -- 5.51900 5.53615 5.55885 5.58742 5.63241 Alpha virt. eigenvalues -- 5.75453 5.77310 5.86806 5.93197 6.36164 Alpha virt. eigenvalues -- 6.45861 6.49949 6.59634 6.74248 6.78820 Alpha virt. eigenvalues -- 6.94779 6.99442 7.11741 7.18311 7.40527 Alpha virt. eigenvalues -- 8.15762 8.23853 8.25040 8.26557 8.29110 Alpha virt. eigenvalues -- 8.31854 8.32931 8.33476 8.34286 8.36144 Alpha virt. eigenvalues -- 8.38853 8.41124 8.41602 8.44105 8.47659 Alpha virt. eigenvalues -- 8.49688 8.50223 8.51400 8.51759 8.54566 Alpha virt. eigenvalues -- 8.54989 8.55385 8.57570 8.63641 8.65083 Alpha virt. eigenvalues -- 8.65417 8.67926 8.69848 8.73146 8.73708 Alpha virt. eigenvalues -- 8.74447 8.74741 8.75650 8.76178 8.78616 Alpha virt. eigenvalues -- 8.82671 8.83970 8.86853 8.91364 8.95854 Alpha virt. eigenvalues -- 9.08093 9.14656 9.18795 9.20697 9.25034 Alpha virt. eigenvalues -- 9.27481 9.49125 9.56419 9.74110 9.76838 Alpha virt. eigenvalues -- 17.27848 17.69296 17.79881 23.67410 23.69139 Alpha virt. eigenvalues -- 23.81242 23.89440 23.92386 23.95560 24.02082 Alpha virt. eigenvalues -- 24.02983 24.03740 24.04150 24.04894 24.07677 Alpha virt. eigenvalues -- 24.08174 24.10209 24.14936 24.16183 24.17978 Alpha virt. eigenvalues -- 24.18584 24.19260 24.23511 24.25699 35.59833 Alpha virt. eigenvalues -- 35.60686 35.71235 35.72309 35.87984 50.08477 Alpha virt. eigenvalues -- 66.86434 66.90698 189.37309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.082721 -0.000060 -0.002721 -0.034493 -0.010667 0.000980 2 F -0.000060 9.356293 0.000195 0.001007 0.001154 0.000238 3 F -0.002721 0.000195 9.260712 -0.005153 0.000336 0.000029 4 O -0.034493 0.001007 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-0.011034 0.029286 0.020980 21 C -0.068486 0.003819 0.044329 -0.008277 -0.084059 0.026253 22 C 0.063681 -0.000361 0.091969 -0.253077 0.028720 0.014138 23 C -2.223599 -0.000053 0.000629 0.075353 0.018919 -0.000146 24 C 1.508391 -0.000040 -0.000675 -0.094788 0.076044 0.000645 25 C 0.278555 -0.000001 -0.000786 -0.005699 0.001349 0.000010 26 C -0.247025 -0.000000 0.000006 -0.001507 0.001709 0.000000 27 C -0.083347 0.000000 -0.000002 0.000029 -0.000434 -0.000000 28 C -0.016523 -0.000000 -0.000004 -0.000046 0.000069 0.000000 29 C 0.009827 0.000000 0.000010 0.000239 0.000460 -0.000000 30 C 0.231590 -0.000000 0.000400 -0.000985 0.000094 0.000005 31 C -0.008491 -0.000000 -0.000000 0.000000 0.000008 0.000000 32 H 0.000062 -0.000016 0.000245 -0.000420 -0.000441 -0.016297 33 H -0.002544 0.000017 0.000077 -0.001954 -0.002269 -0.002878 34 H 0.026489 -0.021946 -0.003109 0.009161 -0.031141 -0.000493 35 H -0.000092 -0.010949 -0.002288 -0.000370 0.000326 -0.000017 36 H 0.051930 -0.000330 0.029044 0.014791 0.002181 -0.000736 37 H -0.185101 -0.000000 -0.000014 0.002825 0.001562 -0.000000 38 H 0.002611 -0.000000 0.000005 -0.000260 -0.000154 0.000000 39 H 0.000126 0.000000 -0.000000 0.000004 0.000006 -0.000000 40 H -0.000480 0.000000 0.000002 0.000004 0.000000 -0.000000 41 H 0.009192 0.000001 0.000009 -0.000270 -0.000300 0.000003 42 H 0.008927 0.000080 -0.018595 0.007746 -0.003697 0.004437 43 H -0.020849 -0.000096 0.003303 -0.000870 -0.002589 -0.001429 7 8 9 10 11 12 1 S 0.003095 0.009647 -0.059541 0.000026 -0.000441 -0.005786 2 F -0.000230 0.000406 -0.000011 0.000000 -0.001684 -0.000707 3 F -0.008748 -0.006197 -0.002307 0.000000 0.000855 -0.000761 4 O -0.000505 0.019583 0.007208 0.000000 0.004092 -0.003164 5 H 0.003224 -0.036036 0.006975 -0.000000 -0.004140 0.023617 6 N -0.011135 0.034266 -0.000020 -0.000000 0.244802 0.208800 7 N 7.063152 0.088150 0.000267 -0.000000 0.284882 -0.129394 8 N 0.088150 6.533904 -0.001245 -0.000000 -0.100875 0.381400 9 N 0.000267 -0.001245 7.240379 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-0.410236 0.171999 -0.344130 25 C 6.724661 0.901518 -0.854504 -0.220428 -0.492373 0.460487 26 C 0.901518 8.003854 -0.172872 0.645739 -0.978776 0.091645 27 C -0.854504 -0.172872 7.678539 -0.116259 -0.661097 -0.555158 28 C -0.220428 0.645739 -0.116259 7.867299 0.103377 0.477647 29 C -0.492373 -0.978776 -0.661097 0.103377 7.836209 -0.747362 30 C 0.460487 0.091645 -0.555158 0.477647 -0.747362 7.146118 31 C -0.880975 -0.538998 0.611216 -3.407461 -0.145147 -0.072484 32 H 0.000005 0.000002 0.000000 -0.000000 -0.000000 -0.000004 33 H -0.000202 -0.000039 -0.000006 -0.000002 0.000008 -0.000053 34 H 0.000197 -0.000496 -0.000047 0.000014 -0.000032 0.000686 35 H -0.000026 -0.000010 -0.000000 -0.000000 0.000005 0.000005 36 H 0.035383 0.012376 0.002372 0.002755 -0.020130 0.000112 37 H -0.031219 -0.065683 -0.036237 -0.005794 0.034752 -0.017768 38 H -0.109271 0.579880 0.063952 0.064436 -0.086410 0.037171 39 H 0.051639 -0.041631 0.395078 -0.055006 0.040776 -0.029495 40 H 0.024786 -0.011265 0.028439 -0.038268 0.433137 -0.071553 41 H -0.079023 0.012911 -0.018479 0.022080 0.004716 0.464991 42 H -0.000741 0.000227 -0.000222 0.000083 0.000224 0.001563 43 H 0.000943 0.003017 0.000613 -0.000084 -0.000593 -0.004314 31 32 33 34 35 36 1 S -0.008491 0.000062 -0.002544 0.026489 -0.000092 0.051930 2 F -0.000000 -0.000016 0.000017 -0.021946 -0.010949 -0.000330 3 F -0.000000 0.000245 0.000077 -0.003109 -0.002288 0.029044 4 O 0.000000 -0.000420 -0.001954 0.009161 -0.000370 0.014791 5 H 0.000008 -0.000441 -0.002269 -0.031141 0.000326 0.002181 6 N 0.000000 -0.016297 -0.002878 -0.000493 -0.000017 -0.000736 7 N 0.000000 -0.043664 -0.007941 0.000092 -0.000608 -0.007686 8 N 0.000000 0.022907 -0.017345 0.019871 -0.000354 -0.009181 9 N -0.001839 -0.000013 0.000098 -0.001024 0.000028 -0.056157 10 N -0.198372 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.400030 -0.010895 0.002264 0.000344 0.000161 12 C 0.000000 -0.017107 0.393535 -0.008117 0.000138 0.003687 13 C 0.000052 0.029318 0.062857 -0.091640 -0.000360 0.203067 14 C -0.000263 -0.009655 -0.002919 -0.100186 0.006306 -0.260840 15 C -0.000106 0.004586 -0.026334 -0.114840 0.000213 -0.120503 16 C 0.000032 -0.006589 0.006661 0.441898 -0.003789 -0.017107 17 C 0.000003 0.004936 0.013589 -0.039873 -0.133620 0.015947 18 C 0.000001 -0.002366 0.000124 -0.048357 0.448449 0.012816 19 C -0.000013 -0.001811 -0.005104 0.070730 -0.038535 0.032943 20 C -0.000002 -0.008097 -0.013630 0.051674 0.023587 0.106050 21 C -0.000504 0.001416 -0.005737 0.070134 -0.002197 0.166158 22 C 0.003915 0.000556 0.002923 0.036654 -0.000832 -0.005942 23 C 0.000302 0.000036 0.000777 -0.009988 -0.000001 -0.044670 24 C 0.078374 0.000092 -0.001094 -0.000761 -0.000220 -0.033267 25 C -0.880975 0.000005 -0.000202 0.000197 -0.000026 0.035383 26 C -0.538998 0.000002 -0.000039 -0.000496 -0.000010 0.012376 27 C 0.611216 0.000000 -0.000006 -0.000047 -0.000000 0.002372 28 C -3.407461 -0.000000 -0.000002 0.000014 -0.000000 0.002755 29 C -0.145147 -0.000000 0.000008 -0.000032 0.000005 -0.020130 30 C -0.072484 -0.000004 -0.000053 0.000686 0.000005 0.000112 31 C 11.321837 -0.000000 0.000000 -0.000000 0.000000 0.000124 32 H -0.000000 0.620684 0.002945 0.000027 -0.000142 0.000272 33 H 0.000000 0.002945 0.603716 -0.001539 -0.000009 -0.000179 34 H -0.000000 0.000027 -0.001539 0.739028 0.001592 -0.003757 35 H 0.000000 -0.000142 -0.000009 0.001592 0.657997 -0.000088 36 H 0.000124 0.000272 -0.000179 -0.003757 -0.000088 0.876612 37 H 0.002837 -0.000001 0.000176 -0.000295 0.000000 -0.003018 38 H 0.005617 0.000000 -0.000008 -0.000016 -0.000000 0.001378 39 H -0.068064 -0.000000 0.000000 0.000000 0.000000 -0.000080 40 H -0.049823 0.000000 0.000000 -0.000003 0.000000 0.000208 41 H 0.005313 -0.000001 -0.000023 0.000195 -0.000004 -0.007917 42 H 0.000012 -0.000886 0.007955 0.004687 -0.000189 -0.043214 43 H -0.000002 0.000878 -0.010757 -0.005268 0.000044 0.003925 37 38 39 40 41 42 1 S -0.185101 0.002611 0.000126 -0.000480 0.009192 0.008927 2 F -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000080 3 F -0.000014 0.000005 -0.000000 0.000002 0.000009 -0.018595 4 O 0.002825 -0.000260 0.000004 0.000004 -0.000270 0.007746 5 H 0.001562 -0.000154 0.000006 0.000000 -0.000300 -0.003697 6 N -0.000000 0.000000 -0.000000 -0.000000 0.000003 0.004437 7 N 0.000039 -0.000004 0.000000 -0.000000 0.000046 0.022427 8 N 0.000117 -0.000015 0.000000 -0.000001 0.000092 0.016668 9 N 0.008940 0.004531 -0.000361 0.000755 -0.022842 0.001152 10 N -0.000002 0.000054 -0.001413 -0.001174 -0.000106 -0.000000 11 C -0.000009 0.000001 -0.000000 -0.000000 0.000004 0.004287 12 C -0.000030 -0.000025 0.000000 0.000001 -0.000065 -0.024354 13 C -0.003882 0.001344 -0.000033 0.000085 -0.003984 0.101385 14 C 0.032777 -0.012487 0.000540 0.001175 -0.021981 -0.126571 15 C 0.002145 -0.000931 0.000030 0.000252 -0.007074 -0.209712 16 C 0.003122 -0.000496 0.000011 0.000004 0.000526 0.018818 17 C 0.000534 -0.000087 0.000002 0.000021 -0.000573 -0.004614 18 C 0.000066 0.000003 -0.000001 -0.000015 0.000188 0.012980 19 C 0.000242 -0.000111 0.000004 -0.000053 0.001665 -0.013375 20 C -0.000088 0.000027 -0.000009 -0.000277 0.005785 0.107387 21 C 0.011793 -0.001507 0.000299 0.002297 -0.024155 0.206757 22 C 0.100002 -0.098071 0.009174 0.003847 0.029152 0.141640 23 C 0.636615 -0.107521 0.014869 0.005479 -0.020784 -0.003630 24 C -0.272592 0.026893 0.012520 0.005163 0.000688 0.024577 25 C -0.031219 -0.109271 0.051639 0.024786 -0.079023 -0.000741 26 C -0.065683 0.579880 -0.041631 -0.011265 0.012911 0.000227 27 C -0.036237 0.063952 0.395078 0.028439 -0.018479 -0.000222 28 C -0.005794 0.064436 -0.055006 -0.038268 0.022080 0.000083 29 C 0.034752 -0.086410 0.040776 0.433137 0.004716 0.000224 30 C -0.017768 0.037171 -0.029495 -0.071553 0.464991 0.001563 31 C 0.002837 0.005617 -0.068064 -0.049823 0.005313 0.000012 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.000886 33 H 0.000176 -0.000008 0.000000 0.000000 -0.000023 0.007955 34 H -0.000295 -0.000016 0.000000 -0.000003 0.000195 0.004687 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000004 -0.000189 36 H -0.003018 0.001378 -0.000080 0.000208 -0.007917 -0.043214 37 H 0.793444 -0.053304 0.003528 0.000019 -0.002664 0.000003 38 H -0.053304 0.714190 -0.019887 0.001310 -0.000807 0.000010 39 H 0.003528 -0.019887 0.614191 -0.000251 0.001237 -0.000001 40 H 0.000019 0.001310 -0.000251 0.608149 -0.017412 -0.000016 41 H -0.002664 -0.000807 0.001237 -0.017412 0.668393 0.000549 42 H 0.000003 0.000010 -0.000001 -0.000016 0.000549 0.740237 43 H -0.000044 0.000218 -0.000009 0.000017 -0.000493 -0.064184 43 1 S -0.020849 2 F -0.000096 3 F 0.003303 4 O -0.000870 5 H -0.002589 6 N -0.001429 7 N 0.008073 8 N -0.060538 9 N -0.003859 10 N 0.000000 11 C -0.009028 12 C 0.002895 13 C 0.524621 14 C 0.018216 15 C 0.036123 16 C -0.021379 17 C 0.003312 18 C -0.004528 19 C -0.002227 20 C -0.048844 21 C -0.027447 22 C -0.053417 23 C 0.023958 24 C -0.013313 25 C 0.000943 26 C 0.003017 27 C 0.000613 28 C -0.000084 29 C -0.000593 30 C -0.004314 31 C -0.000002 32 H 0.000878 33 H -0.010757 34 H -0.005268 35 H 0.000044 36 H 0.003925 37 H -0.000044 38 H 0.000218 39 H -0.000009 40 H 0.000017 41 H -0.000493 42 H -0.064184 43 H 0.638108 Mulliken charges: 1 1 S -0.511908 2 F -0.336611 3 F -0.307848 4 O -0.484788 5 H 0.321809 6 N -0.456342 7 N -0.326566 8 N 0.163813 9 N -0.229022 10 N -0.268110 11 C 0.293977 12 C 0.332357 13 C -0.247950 14 C 1.213539 15 C 1.173381 16 C -0.148118 17 C -0.225181 18 C 0.293092 19 C -0.563486 20 C -0.570757 21 C -0.355394 22 C 0.622192 23 C 0.809975 24 C -0.483113 25 C 0.601805 26 C -0.337092 27 C -0.347041 28 C 0.876108 29 C -0.303705 30 C -0.048032 31 C -0.657101 32 H 0.018511 33 H 0.018004 34 H 0.007535 35 H 0.055667 36 H 0.060510 37 H 0.042205 38 H -0.012258 39 H 0.072204 40 H 0.075439 41 H 0.001222 42 H 0.079184 43 H 0.087894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.511908 2 F -0.336611 3 F -0.307848 4 O -0.162979 6 N -0.456342 7 N -0.326566 8 N 0.163813 9 N -0.229022 10 N -0.268110 11 C 0.312488 12 C 0.350361 13 C -0.080872 14 C 1.213539 15 C 1.173381 16 C -0.140584 17 C -0.225181 18 C 0.348760 19 C -0.563486 20 C -0.570757 21 C -0.294884 22 C 0.622192 23 C 0.852180 24 C -0.483113 25 C 0.601805 26 C -0.349351 27 C -0.274837 28 C 0.876108 29 C -0.228266 30 C -0.046810 31 C -0.657101 Electronic spatial extent (au): = 102046.6208 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5287 Y= -11.0367 Z= 8.6477 Tot= 14.0311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.2183 YY= -351.4272 ZZ= -159.5946 XY= -10.1554 XZ= 41.6431 YZ= -27.2551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.8618 YY= -118.3471 ZZ= 73.4854 XY= -10.1554 XZ= 41.6431 YZ= -27.2551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1185.9411 YYY= -6207.1284 ZZZ= -5008.1805 XYY= -590.8000 XXY= -1442.1476 XXZ= -1172.1835 XZZ= 92.4611 YZZ= -2187.4921 YYZ= -2073.9326 XYZ= 203.6549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8195.2591 YYYY= -88643.4916 ZZZZ= -110672.1100 XXXY= -8560.8938 XXXZ= -5509.3773 YYYX= -11268.2786 YYYZ= -39477.0535 ZZZX= -770.6786 ZZZY= -50960.8097 XXYY= -12884.7385 XXZZ= -12662.6435 YYZZ= -35435.7682 XXYZ= -9224.5904 YYXZ= -1098.8773 ZZXY= 112.0562 N-N= 2.788389261507D+03 E-N=-9.689376053789D+03 KE= 1.749177020203D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\29-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_B3LYP _6311Gdp_chloroform_UV\\0,1\S,0,2.104296,5.337284,7.710778\F,0,-0.4173 66,7.451124,1.454616\F,0,2.94264,10.180029,4.786745\O,0,2.69278,5.9188 68,5.020736\H,0,1.757706,5.722416,4.883906\N,0,5.304774,6.045755,1.663 081\N,0,4.958214,8.113498,2.510267\N,0,4.780596,7.167072,3.4738\N,0,1. 871808,7.72311,8.747143\N,0,-0.034584,9.146451,15.984513\C,0,5.26862,7 .392108,1.448833\C,0,4.991327,5.942844,2.942826\C,0,4.408027,7.532292, 4.826533\C,0,2.888772,7.322121,5.114142\C,0,1.98998,8.113093,4.096231\ C,0,1.152099,7.421537,3.211943\C,0,0.390618,8.145114,2.308482\C,0,0.38 1466,9.538158,2.281419\C,0,1.235229,10.217572,3.135828\C,0,2.020224,9. 505874,3.99608\C,0,2.542364,7.834372,6.463753\C,0,2.17265,7.118229,7.5 83854\C,0,1.682153,5.502815,9.33868\C,0,1.606336,6.853799,9.728871\C,0 ,1.255291,7.329474,11.080195\C,0,1.101949,6.43825,12.153063\C,0,0.7703 25,6.901683,13.417689\C,0,0.585514,8.275399,13.630068\C,0,0.737971,9.1 756,12.564509\C,0,1.070616,8.702792,11.304631\C,0,0.242673,8.757319,14 .931936\H,0,5.48139,7.848136,0.493956\H,0,4.907607,5.03347,3.515762\H, 0,1.109038,6.341909,3.168097\H,0,-0.325663,10.044978,1.629856\H,0,2.57 4684,8.90857,6.600224\H,0,1.499172,4.627575,9.94306\H,0,1.246809,5.374 466,12.015339\H,0,0.656213,6.206965,14.239804\H,0,0.595353,10.236101,1 2.728531\H,0,1.18816,9.394904,10.48174\H,0,4.680468,8.57318,4.972998\H ,0,4.966698,6.909692,5.526479\\Version=ES64L-G16RevA.03\HF=-1755.16859 39\RMSD=3.648e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 14 hours 38 minutes 25.2 seconds. Elapsed time: 0 days 3 hours 39 minutes 50.2 seconds. File lengths (MBytes): RWF= 4592 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 21:06:26 2023.