Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-34106.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= 34108. 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 8-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=tet rahydrofuran) ---------------------------------------------------------------------- 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=20,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=20/2; 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_GALJUC_2113413_opt_tetrahydrofuran_UV --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93672 8.0713 6.75935 F -1.996 10.80392 2.72837 F 2.4203 9.28084 -0.0604 O 1.11186 8.45292 4.48685 N 1.11005 11.29431 5.05795 N 2.1172 11.10843 5.95343 N 2.63323 12.78432 4.52751 N -0.48154 7.3749 6.51975 N 3.72582 4.03904 11.96038 C 3.00309 12.02049 5.59275 C 1.44011 12.2996 4.22104 C -0.09601 10.47954 5.09865 C -0.03905 9.2191 4.17742 C -1.34195 8.36289 4.40428 C -1.40061 7.1299 3.47945 C -1.45243 7.92215 5.84509 C -2.15358 7.34212 8.11202 C -0.84982 7.04163 7.81203 C 2.956 4.54764 11.26282 C 0.13026 6.40698 8.71076 C -0.11774 6.28389 10.08822 C 0.80192 5.67491 10.92703 C 2.00422 5.17514 10.40181 C 2.26692 5.29678 9.02961 C 1.33809 5.90672 8.19885 C 0.08551 9.63916 2.70847 C 1.20707 9.2674 1.95987 C 1.31527 9.66008 0.63691 C 0.35226 10.41872 -0.00577 C -0.77012 10.79738 0.72592 C -0.87738 10.40578 2.04951 H 3.93921 12.14262 6.11632 H 0.79505 12.64419 3.4282 H 0.93511 7.98777 5.3262 H -2.19899 9.00066 4.18369 H -2.69683 7.16838 9.02679 H -1.0314 6.67628 10.51646 H 0.59844 5.58943 11.98696 H 3.19313 4.91285 8.62071 H 1.54381 5.99271 7.14057 H 1.98469 8.67341 2.41751 H 0.47425 10.70465 -1.04229 H -1.55847 11.39025 0.28007 H -0.94471 11.10788 4.83174 H -0.21556 10.16383 6.13342 H -0.5396 6.48015 3.64231 H -2.30816 6.55713 3.68 H -1.41558 7.43286 2.4314 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936723 8.071303 6.759352 2 9 0 -1.995995 10.803920 2.728366 3 9 0 2.420296 9.280837 -0.060398 4 8 0 1.111863 8.452915 4.486846 5 7 0 1.110054 11.294309 5.057955 6 7 0 2.117204 11.108426 5.953431 7 7 0 2.633227 12.784323 4.527513 8 7 0 -0.481536 7.374900 6.519745 9 7 0 3.725820 4.039044 11.960377 10 6 0 3.003089 12.020485 5.592748 11 6 0 1.440107 12.299603 4.221038 12 6 0 -0.096012 10.479542 5.098651 13 6 0 -0.039047 9.219096 4.177420 14 6 0 -1.341951 8.362888 4.404276 15 6 0 -1.400607 7.129902 3.479451 16 6 0 -1.452432 7.922154 5.845087 17 6 0 -2.153579 7.342118 8.112021 18 6 0 -0.849823 7.041626 7.812032 19 6 0 2.956004 4.547642 11.262825 20 6 0 0.130256 6.406983 8.710764 21 6 0 -0.117743 6.283886 10.088218 22 6 0 0.801922 5.674912 10.927032 23 6 0 2.004223 5.175135 10.401808 24 6 0 2.266923 5.296780 9.029608 25 6 0 1.338094 5.906719 8.198854 26 6 0 0.085512 9.639162 2.708471 27 6 0 1.207071 9.267402 1.959865 28 6 0 1.315267 9.660080 0.636906 29 6 0 0.352264 10.418719 -0.005766 30 6 0 -0.770116 10.797383 0.725919 31 6 0 -0.877376 10.405785 2.049508 32 1 0 3.939207 12.142620 6.116317 33 1 0 0.795049 12.644190 3.428201 34 1 0 0.935105 7.987771 5.326196 35 1 0 -2.198987 9.000655 4.183686 36 1 0 -2.696830 7.168375 9.026785 37 1 0 -1.031404 6.676281 10.516461 38 1 0 0.598435 5.589435 11.986960 39 1 0 3.193128 4.912846 8.620711 40 1 0 1.543806 5.992709 7.140565 41 1 0 1.984694 8.673406 2.417510 42 1 0 0.474254 10.704651 -1.042295 43 1 0 -1.558466 11.390248 0.280068 44 1 0 -0.944713 11.107876 4.831738 45 1 0 -0.215555 10.163831 6.133422 46 1 0 -0.539604 6.480147 3.642311 47 1 0 -2.308155 6.557131 3.680003 48 1 0 -1.415578 7.432857 2.431399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959941 0.000000 3 F 8.756119 5.440645 0.000000 4 O 4.658429 4.275308 4.803632 0.000000 5 N 5.446001 3.913439 5.654055 2.898222 0.000000 6 N 5.951118 5.235664 6.292701 3.195829 1.360434 7 N 7.630072 5.346833 5.776563 4.591002 2.195807 8 N 2.563266 5.331634 7.439859 2.798877 4.475685 9 N 9.364788 12.795810 13.178764 9.064695 10.350098 10 C 7.227612 5.888595 6.308992 4.186563 2.096883 11 C 6.593800 4.033849 5.329579 3.869807 1.349067 12 C 4.077644 3.055063 5.863829 2.437311 1.456055 13 C 4.047262 2.905352 4.900131 1.416817 2.530274 14 C 2.859144 3.032340 5.910199 2.456853 3.877222 15 C 3.742144 3.796976 5.635277 3.012924 5.112473 16 C 1.749642 4.279484 7.191578 2.949938 4.307823 17 C 1.724743 6.402550 9.563859 5.003886 5.966442 18 C 2.554119 6.427459 8.813790 4.110573 5.432437 19 C 8.211071 11.683334 12.284360 8.035291 9.350158 20 C 3.998041 7.722894 9.509816 4.794880 6.179723 21 C 4.714112 8.838889 10.881993 6.131230 7.205232 22 C 6.090132 10.067432 11.676705 7.020638 8.131336 23 C 6.787358 10.323114 11.246673 6.821065 8.173163 24 C 6.319017 9.391843 9.925948 5.650844 7.285789 25 C 5.003164 8.063806 8.987273 4.507028 6.240463 26 C 5.291665 2.385315 3.639540 2.371328 3.051110 27 C 6.452655 3.634710 2.356599 2.656706 3.703502 28 C 7.621547 4.080077 1.360569 4.039883 4.717891 29 C 7.880014 3.624662 2.361041 4.962352 5.194437 30 C 6.966205 2.347896 3.618969 4.814867 4.748527 31 C 5.645648 1.367724 4.073310 3.702889 3.713503 32 H 8.016703 6.963975 6.974862 4.925746 3.137494 33 H 6.777462 3.415595 5.111154 4.334500 2.139510 34 H 4.129403 4.823978 5.735260 0.975762 3.322011 35 H 2.835843 2.326140 6.279214 3.369518 4.120066 36 H 2.452362 7.306055 10.640694 6.063599 6.875122 37 H 4.437589 8.866920 11.426631 6.641256 7.463733 38 H 6.781216 10.938166 12.731240 8.044553 8.989908 39 H 7.142519 9.815879 9.748757 5.826885 7.599704 40 H 4.953889 7.425998 7.964539 3.644367 5.712475 41 H 6.590483 4.525661 2.588194 2.256679 3.821790 42 H 8.912630 4.508866 2.603545 6.004020 6.161574 43 H 7.409191 2.555264 4.516202 5.784078 5.473427 44 H 4.111517 2.371024 6.212435 3.375985 2.075572 45 H 3.489300 3.895393 6.789020 2.720383 2.047401 46 H 4.241922 4.653105 5.505899 2.707840 5.282194 47 H 3.488582 4.363287 6.615695 3.992683 6.001980 48 H 4.631703 3.433532 4.933357 3.413699 5.309277 6 7 8 9 10 6 N 0.000000 7 N 2.260122 0.000000 8 N 4.584035 6.552297 0.000000 9 N 9.415265 11.529143 7.643969 0.000000 10 C 1.321641 1.361974 5.880765 10.235841 0.000000 11 C 2.208744 1.323788 5.764500 11.548103 2.098192 12 C 2.454479 3.617590 3.436123 10.157249 3.496150 13 C 3.372418 4.469279 3.013858 10.078769 4.370987 14 C 4.680130 5.946958 2.488301 10.073361 5.802573 15 C 5.858688 7.024438 3.185609 10.380740 6.912045 16 C 4.786060 6.486085 1.302801 8.904471 6.059015 17 C 6.089678 8.085778 2.309144 7.764501 7.404396 18 C 5.366238 7.476515 1.384454 6.867370 6.675267 19 C 8.481576 10.644789 6.504374 1.156662 9.380585 20 C 5.801242 8.027136 2.472189 5.393997 7.034671 21 C 6.735550 8.985820 3.749221 4.828796 7.928267 22 C 7.482630 9.739160 4.895039 3.506144 8.577064 23 C 7.416520 9.633417 5.107678 2.585292 8.425177 24 C 6.577272 8.744503 4.262865 3.507091 7.586973 25 C 5.718977 7.903009 2.878544 4.830994 6.851433 26 C 4.100765 4.437545 4.469254 11.411000 4.743628 27 C 4.490688 4.582081 5.217803 11.562442 4.899284 28 C 5.568325 5.160885 6.561886 12.869647 5.742876 29 C 6.253218 5.599062 7.248610 13.973894 6.398116 30 C 5.979987 5.475654 6.735361 13.860073 6.278462 31 C 4.970093 4.911444 5.415346 12.647139 5.497255 32 H 2.101377 2.154452 6.514359 9.993324 1.079518 33 H 3.237816 2.146398 6.241212 12.467397 3.154316 34 H 3.395478 5.150575 1.951164 8.209317 4.539867 35 H 5.119004 6.146922 3.324137 10.963478 6.177898 36 H 6.938619 8.954989 3.351929 7.723283 8.235573 37 H 7.097808 9.306191 4.094406 5.627708 8.311474 38 H 8.316814 10.561730 5.851894 3.490696 9.382255 39 H 6.830608 8.889764 4.896828 3.492944 7.728079 40 H 5.282862 7.358050 2.529403 5.639910 6.392130 41 H 4.295302 4.666085 4.959510 10.750588 4.724638 42 H 7.197395 6.325264 8.317766 14.969051 7.221511 43 H 6.765872 6.128175 7.497757 14.778143 7.030615 44 H 3.260910 3.962913 4.122986 11.072478 4.122758 45 H 2.523177 4.190642 2.828096 9.327425 3.754885 46 H 5.815571 7.112881 3.013898 9.661421 6.859317 47 H 6.742890 7.994589 3.474107 10.550555 7.855962 48 H 6.196375 7.030271 4.194087 11.346954 7.110912 11 12 13 14 15 11 C 0.000000 12 C 2.538206 0.000000 13 C 3.417502 1.562253 0.000000 14 C 4.824018 2.552400 1.575473 0.000000 15 C 5.945201 3.942571 2.589544 1.542400 0.000000 16 C 5.492393 2.989528 2.541816 1.510758 2.495312 17 C 7.254722 4.812215 4.845140 3.930405 4.698160 18 C 6.766486 4.444090 4.313831 3.687916 4.368342 19 C 10.581947 9.082911 8.999765 8.948084 9.285959 20 C 7.523053 5.448330 5.337401 4.953665 5.498435 21 C 8.546318 6.519186 6.599938 6.174798 6.785078 22 C 9.447972 7.606627 7.669793 7.373449 7.901556 23 C 9.448714 7.789172 7.698804 7.571594 7.958204 24 C 8.534958 6.920759 6.651751 6.619568 6.900388 25 C 7.530099 5.707769 5.388904 5.254924 5.591907 26 C 3.346750 2.540108 1.532900 2.557788 3.016512 27 C 3.789651 3.608225 2.544149 3.645655 3.698382 28 C 4.452939 4.750831 3.816264 4.789216 4.675236 29 C 4.752578 5.124424 4.369355 5.152211 5.102510 30 C 4.399728 4.435789 3.865011 4.447929 4.629241 31 C 3.697677 3.148530 2.576633 3.151855 3.612467 32 H 3.140418 4.481569 5.304038 6.716256 7.784216 33 H 1.078624 2.875777 3.603930 4.883548 5.935563 34 H 4.479765 2.706271 1.945461 2.485082 3.098702 35 H 4.911971 2.728877 2.170967 1.090833 2.152458 36 H 8.157141 5.758326 5.897933 4.962877 5.696893 37 H 8.795594 6.685239 6.901748 6.348219 7.061274 38 H 10.297782 8.476096 8.635377 8.303869 8.873946 39 H 8.774644 7.362843 6.980944 7.088586 7.242257 40 H 6.950633 5.195198 4.657813 4.629538 4.833894 41 H 4.086391 3.844474 2.736894 3.887188 3.869158 42 H 5.583853 6.171474 5.451218 6.200612 6.061363 43 H 5.034840 5.117314 4.712949 5.120633 5.330246 44 H 2.735057 1.089192 2.194505 2.806329 4.226204 45 H 3.310582 1.088446 2.179363 2.738998 4.201504 46 H 6.174160 4.279353 2.835267 2.183819 1.090885 47 H 6.878821 4.721382 3.533034 2.172298 1.091756 48 H 5.919710 4.258847 2.852030 2.182343 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.442752 0.000000 18 C 2.237709 1.371156 0.000000 19 C 7.757160 6.621518 5.710713 0.000000 20 C 3.607319 2.539463 1.473447 4.237336 0.000000 21 C 4.740198 3.028174 2.508213 3.720506 1.405004 22 C 5.996530 4.408951 3.781454 2.454295 2.428767 23 C 6.344942 5.217879 4.282091 1.428630 2.808706 24 C 5.555841 4.956431 3.773736 2.454241 2.428901 25 C 4.170040 3.776201 2.494920 3.721914 1.403990 26 C 3.892525 6.283971 5.802446 10.360515 6.817368 27 C 4.896693 7.269781 6.590353 10.577333 7.410544 28 C 6.148633 8.560560 7.938914 11.905427 8.784878 29 C 6.612280 9.035662 8.600450 12.970357 9.597979 30 C 5.910869 8.270872 8.020291 12.805062 9.156639 31 C 4.572257 6.911499 6.672706 11.571424 7.834416 32 H 6.852421 8.009350 7.199333 9.226967 7.357771 33 H 5.761088 7.664499 7.301527 11.471929 8.200620 34 H 2.444154 4.209235 3.203208 7.152768 3.821253 35 H 2.116781 4.264343 4.338540 9.824330 5.713750 36 H 3.498558 1.078008 2.214300 6.619868 2.944826 37 H 4.852958 2.735680 2.735029 4.581221 2.163912 38 H 6.882604 5.065632 4.651487 2.677281 3.408964 39 H 6.192031 5.894693 4.640164 2.677754 3.409067 40 H 3.791894 4.054046 2.698250 4.590811 2.152968 41 H 4.911873 7.164153 6.308570 9.808413 6.941229 42 H 7.674011 10.100180 9.673161 13.981553 10.663510 43 H 6.558076 8.836346 8.726005 13.704840 9.937874 44 H 3.381343 5.138341 5.042375 9.980538 6.188764 45 H 2.576454 3.953841 3.601138 8.240822 4.569046 46 H 2.786550 4.829722 4.218776 8.603841 5.113050 47 H 2.698729 4.503652 4.408529 9.447148 5.592580 48 H 3.448773 5.729079 5.424422 10.267876 6.547705 21 22 23 24 25 21 C 0.000000 22 C 1.385728 0.000000 23 C 2.414624 1.403982 0.000000 24 C 2.789564 2.426815 1.402406 0.000000 25 C 2.414832 2.790013 2.414943 1.387408 0.000000 26 C 8.109245 9.152774 9.099254 7.973181 6.756064 27 C 8.759373 9.668517 9.415333 8.177432 7.087760 28 C 10.138023 11.046800 10.767669 9.506918 8.442233 29 C 10.918162 11.926105 11.770375 10.561163 9.415190 30 C 10.413928 11.522748 11.529504 10.413044 9.176486 31 C 9.065757 10.198609 10.267630 9.203822 7.935008 32 H 8.158407 8.649670 8.405679 7.625570 7.070305 33 H 9.254322 10.237351 10.289805 9.355566 8.273303 34 H 5.166098 6.061058 5.900489 4.767644 3.570062 35 H 6.824654 8.095600 8.424169 7.559497 6.181016 36 H 2.925859 4.252368 5.288061 5.304877 4.307883 37 H 1.082655 2.128942 3.388453 3.872043 3.402653 38 H 2.144853 1.082664 2.158840 3.408142 3.872662 39 H 3.872363 3.408479 2.157452 1.082801 2.146369 40 H 3.396202 3.871527 3.393540 2.139088 1.081521 41 H 8.304806 9.099554 8.717069 7.429744 6.441784 42 H 11.990911 12.987318 12.801713 11.571601 10.448215 43 H 11.151252 12.312365 12.400403 11.327771 10.058147 44 H 7.182294 8.349877 8.655595 7.855288 6.603084 45 H 5.541115 6.645626 6.930629 6.183751 4.980245 46 H 6.462678 7.450856 7.339272 6.188693 4.961517 47 H 6.777742 7.935384 8.104886 7.151091 5.842789 48 H 7.850566 8.954522 8.962130 7.852388 6.570795 26 27 28 29 30 26 C 0.000000 27 C 1.398753 0.000000 28 C 2.409173 1.384241 0.000000 29 C 2.836538 2.433091 1.384173 0.000000 30 C 2.450324 2.787962 2.377016 1.392295 0.000000 31 C 1.396100 2.376735 2.712785 2.395064 1.384464 32 H 5.721161 5.745219 6.562927 7.301910 7.283116 33 H 3.170433 3.705195 4.119086 4.115934 3.628053 34 H 3.209577 3.611593 4.993053 5.888890 5.653693 35 H 2.793365 4.076489 5.036315 5.106006 4.150428 36 H 7.332619 8.341925 9.627855 10.072174 9.262090 37 H 8.425608 9.216291 10.583739 11.253339 10.625745 38 H 10.136752 10.697687 12.079227 12.930896 12.482255 39 H 8.182293 8.202039 9.476483 10.620793 10.614274 40 H 5.921714 6.138131 7.469901 8.489958 8.341871 41 H 2.150404 1.080263 2.142944 3.403412 3.868040 42 H 3.918499 3.408177 2.148988 1.082142 2.164171 43 H 3.415568 3.869934 3.373300 2.162512 1.082482 44 H 2.779703 4.033010 4.979984 5.055545 4.121242 45 H 3.477960 4.499559 5.727903 6.170658 5.472661 46 H 3.352939 3.694630 4.752366 5.442081 5.215075 47 H 4.021496 4.760384 5.658438 5.964443 5.391838 48 H 2.682876 3.235149 3.954522 4.240331 3.826920 31 32 33 34 35 31 C 0.000000 32 H 6.538731 0.000000 33 H 3.115808 4.166926 0.000000 34 H 4.457417 5.187648 5.030332 0.000000 35 H 2.876762 7.161315 4.776019 3.486229 0.000000 36 H 7.904026 8.789251 8.574492 5.249450 5.201991 37 H 9.253227 8.599366 9.444326 5.703158 6.846167 38 H 11.141283 9.411134 11.093267 7.087393 8.963988 39 H 9.482726 7.687539 9.616997 5.040601 8.091494 40 H 7.159345 6.678955 7.654050 2.764548 5.639093 41 H 3.365710 5.434771 4.266600 3.167363 4.552983 42 H 3.387546 8.082041 4.883652 6.939128 6.112340 43 H 2.136345 8.053091 4.125790 6.577093 4.621543 44 H 2.870239 5.154950 2.712370 3.676039 2.536445 45 H 4.144261 4.601950 3.806799 2.590535 3.014706 46 H 4.249911 7.631779 6.310512 2.698734 3.065877 47 H 4.417893 8.727133 6.837073 3.908378 2.497283 48 H 3.045292 8.027092 5.747911 3.770078 2.478352 36 37 38 39 40 36 H 0.000000 37 H 2.287998 0.000000 38 H 4.702601 2.449485 0.000000 39 H 6.320120 4.954820 4.303700 0.000000 40 H 4.787798 4.300657 4.954180 2.465198 0.000000 41 H 8.237979 8.870082 10.149235 7.354035 5.448648 42 H 11.133166 12.332867 13.997941 11.589261 9.502923 43 H 9.778811 11.281978 13.242091 11.580186 9.264121 44 H 6.015646 7.208511 9.166881 8.358017 6.139083 45 H 4.847786 5.660357 7.473392 6.736362 4.637666 46 H 5.841219 6.894510 8.468865 6.416712 4.100728 47 H 5.395625 6.955677 8.853826 7.574852 5.208806 48 H 6.723888 8.129466 9.937968 8.117771 5.745278 41 42 43 44 45 41 H 0.000000 42 H 4.286914 0.000000 43 H 4.950139 2.520047 0.000000 44 H 4.509608 6.056428 4.601535 0.000000 45 H 4.568420 7.229055 6.129377 1.765580 0.000000 46 H 3.561264 6.389043 6.037537 4.795282 4.458718 47 H 4.949855 6.873414 5.956560 4.888225 4.838029 48 H 3.619531 5.132509 4.506616 4.414647 4.754287 46 47 48 46 H 0.000000 47 H 1.770627 0.000000 48 H 1.772370 1.767088 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): 0.2258279 0.0706034 0.0648412 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 3100.8853760881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.10D-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= 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1109 315. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1380 18. Error on total polarization charges = 0.02023 SCF Done: E(RB3LYP) = -1795.86926318 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11649658D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1109 315. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1380 18. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 20 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 134 NMult 130 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7964 1.1793 -1.5395 6.9881 0.6967 2 -0.2206 -0.1543 0.5714 0.3990 0.0440 3 -0.2822 0.3458 -0.6291 0.5950 0.0660 4 0.0128 -0.3714 0.5979 0.4955 0.0579 5 0.1982 -0.1995 0.3205 0.1818 0.0216 6 0.1691 -0.3227 0.7430 0.6848 0.0842 7 0.1585 -0.0843 -0.0300 0.0332 0.0041 8 -0.1695 0.1735 -0.1115 0.0713 0.0089 9 0.3487 -0.2466 0.1582 0.2074 0.0262 10 0.0525 -0.1364 -0.0982 0.0310 0.0040 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2687 -0.1759 0.2298 0.1560 0.6955 2 0.0372 0.0256 -0.0946 0.0110 0.0442 3 0.0468 -0.0574 0.1046 0.0164 0.0659 4 -0.0014 0.0654 -0.1056 0.0154 0.0587 5 -0.0352 0.0355 -0.0572 0.0058 0.0216 6 -0.0316 0.0596 -0.1380 0.0236 0.0852 7 -0.0290 0.0153 0.0061 0.0011 0.0040 8 0.0318 -0.0330 0.0213 0.0026 0.0091 9 -0.0661 0.0472 -0.0299 0.0075 0.0263 10 -0.0104 0.0258 0.0190 0.0011 0.0039 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6387 4.3521 -3.2023 2 -1.8088 -0.0903 -0.6905 3 2.2452 1.0016 -0.4974 4 -2.6142 -0.8574 -0.2761 5 -1.2632 -0.6634 0.4133 6 -2.6091 -0.2890 0.5842 7 -0.1976 -0.9667 0.1870 8 0.6602 0.4279 -0.5431 9 -1.3633 -1.2470 0.5244 10 -0.1933 -0.7362 -0.0972 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0481 -4.2995 7.5669 3.0039 4.8487 -0.1677 2 -0.2547 0.8274 -2.1726 0.6228 0.5243 -1.0912 3 0.1628 -1.5166 2.8740 0.4124 0.9243 0.5430 4 -0.6743 1.9142 -1.4181 0.3751 -0.1349 -0.9835 5 -0.1045 0.9047 -1.6664 -0.3271 -0.6937 -0.1767 6 -0.0554 1.8668 -2.3354 -0.5133 -0.3764 -1.8041 7 -0.1789 0.1122 -1.1111 0.0351 -0.8612 1.0817 8 0.1367 -1.1296 -0.0576 0.4240 0.2138 0.1941 9 -0.2818 1.1800 -0.6774 -0.7257 -1.1706 0.3498 10 0.0317 0.6690 0.0718 0.1017 -0.4494 0.8745 <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 98.7467 103.7944 -137.6168 21.6414 89.74 2 -19.9514 35.0281 -33.2102 -6.0445 91.20 3 -28.3567 74.9379 -65.5161 -6.3116 90.79 4 -116.3253 148.9149 -126.1694 -31.1933 93.87 5 -7.6666 16.6914 -19.6325 -3.5359 91.36 6 -8.7761 -22.7895 -27.2691 -19.6115 92.13 7 -0.5013 -47.1218 17.3255 -10.0992 103.72 8 -18.0908 12.2439 -12.0298 -5.9589 95.64 9 4.4983 55.1129 -1.6880 19.3077 84.63 10 -13.4251 -19.9720 -35.7155 -23.0375 136.73 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 7163.3706 -3629.3884 -3486.4082 15.8580 2 -282.2067 -9.8523 278.9975 -4.3538 3 448.0451 -244.9320 -221.3063 -6.0644 4 23.7107 -225.1920 116.7316 -28.2499 5 177.0421 -93.5754 -93.6716 -3.4016 6 312.0541 -65.9477 -306.9595 -20.2844 7 22.1507 -57.6589 3.9738 -10.5114 8 79.1204 -52.5149 -42.8156 -5.4034 9 336.1611 -217.4450 -58.6671 20.0163 10 7.1713 -71.0330 -6.7546 -23.5388 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4828 -0.2075 -0.3538 1.0441 0.6961 2 -0.0082 -0.0040 -0.0540 0.0662 0.0441 3 -0.0132 -0.0198 -0.0658 0.0989 0.0659 4 -0.0000 -0.0243 -0.0631 0.0874 0.0583 5 -0.0070 -0.0071 -0.0183 0.0324 0.0216 6 -0.0053 -0.0192 -0.1025 0.1271 0.0847 7 -0.0046 -0.0013 -0.0002 0.0061 0.0040 8 -0.0054 -0.0057 -0.0024 0.0135 0.0090 9 -0.0230 -0.0116 -0.0047 0.0394 0.0263 10 -0.0005 -0.0035 -0.0019 0.0059 0.0039 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0692 eV 304.69 nm f=0.6967 =0.000 113 -> 114 0.69910 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.71972302 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 4.5053 eV 275.20 nm f=0.0440 =0.000 109 -> 114 0.34444 112 -> 114 0.19867 113 -> 115 0.52152 113 -> 116 -0.14515 113 -> 117 0.17517 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5242 eV 274.04 nm f=0.0660 =0.000 109 -> 114 -0.10343 112 -> 114 0.67118 113 -> 115 -0.16741 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7707 eV 259.89 nm f=0.0579 =0.000 109 -> 114 -0.40800 113 -> 115 0.41237 113 -> 116 0.12811 113 -> 117 -0.33208 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8403 eV 256.15 nm f=0.0216 =0.000 111 -> 114 0.69813 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0216 eV 246.90 nm f=0.0842 =0.000 106 -> 114 -0.13820 110 -> 114 0.40313 110 -> 118 0.15297 112 -> 115 -0.30840 112 -> 116 -0.26670 113 -> 116 0.28820 113 -> 117 0.10864 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0441 eV 245.80 nm f=0.0041 =0.000 106 -> 114 -0.15238 110 -> 114 0.51696 110 -> 118 -0.13505 112 -> 115 0.18870 112 -> 116 0.24929 113 -> 116 -0.26274 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1132 eV 242.48 nm f=0.0089 =0.000 110 -> 118 -0.10119 112 -> 115 0.37818 112 -> 116 0.17346 113 -> 116 0.52888 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1625 eV 240.16 nm f=0.0262 =0.000 103 -> 114 0.12343 106 -> 114 0.57873 106 -> 115 0.13655 107 -> 114 0.11949 109 -> 114 -0.11547 110 -> 114 0.20990 113 -> 117 0.13676 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2338 eV 236.89 nm f=0.0040 =0.000 107 -> 114 0.12300 110 -> 115 0.10169 110 -> 118 -0.14053 111 -> 115 0.12669 112 -> 115 -0.37857 112 -> 116 0.41928 112 -> 117 0.13171 113 -> 117 0.18962 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90543 -24.70992 -24.70187 -19.13462 -14.41195 Alpha occ. eigenvalues -- -14.34828 -14.34063 -14.32648 -14.31705 -10.27723 Alpha occ. eigenvalues -- -10.27299 -10.27274 -10.26341 -10.24663 -10.23664 Alpha occ. eigenvalues -- -10.23236 -10.22961 -10.22749 -10.22638 -10.22250 Alpha occ. eigenvalues -- -10.21808 -10.21527 -10.21517 -10.20702 -10.20644 Alpha occ. eigenvalues -- -10.20273 -10.20097 -10.20019 -10.19781 -10.19732 Alpha occ. eigenvalues -- -10.17436 -7.99062 -5.95333 -5.94973 -5.94711 Alpha occ. eigenvalues -- -1.24480 -1.23735 -1.09127 -1.04911 -0.99340 Alpha occ. eigenvalues -- -0.92884 -0.91763 -0.89306 -0.89176 -0.85750 Alpha occ. eigenvalues -- -0.83714 -0.82313 -0.81287 -0.79047 -0.77814 Alpha occ. eigenvalues -- -0.77170 -0.75427 -0.74345 -0.68793 -0.67393 Alpha occ. eigenvalues -- -0.65805 -0.64847 -0.64078 -0.63846 -0.62069 Alpha occ. eigenvalues -- -0.60854 -0.60471 -0.57527 -0.57368 -0.55964 Alpha occ. eigenvalues -- -0.55254 -0.54972 -0.53528 -0.53005 -0.51108 Alpha occ. eigenvalues -- -0.50316 -0.49473 -0.49339 -0.48520 -0.48074 Alpha occ. eigenvalues -- -0.47502 -0.47236 -0.46321 -0.45652 -0.45575 Alpha occ. eigenvalues -- -0.44905 -0.44675 -0.44442 -0.44096 -0.43695 Alpha occ. eigenvalues -- -0.43064 -0.42034 -0.41636 -0.41527 -0.40339 Alpha occ. eigenvalues -- -0.39821 -0.39170 -0.39116 -0.38460 -0.38108 Alpha occ. eigenvalues -- -0.37643 -0.37430 -0.36662 -0.36617 -0.35551 Alpha occ. eigenvalues -- -0.35101 -0.34659 -0.31493 -0.31216 -0.30331 Alpha occ. eigenvalues -- -0.30097 -0.29892 -0.29631 -0.28464 -0.28115 Alpha occ. eigenvalues -- -0.27522 -0.26125 -0.24539 Alpha virt. eigenvalues -- -0.08215 -0.05334 -0.04319 -0.03473 -0.02498 Alpha virt. eigenvalues -- -0.01825 -0.01602 -0.00969 -0.00142 0.00277 Alpha virt. eigenvalues -- 0.00623 0.00708 0.00920 0.01231 0.01353 Alpha virt. eigenvalues -- 0.01974 0.02222 0.02280 0.02515 0.02651 Alpha virt. eigenvalues -- 0.02927 0.03359 0.03937 0.04147 0.04388 Alpha virt. eigenvalues -- 0.04996 0.05063 0.05261 0.05492 0.05991 Alpha virt. eigenvalues -- 0.06076 0.06342 0.06940 0.07123 0.07201 Alpha virt. eigenvalues -- 0.07609 0.07841 0.08018 0.08174 0.08666 Alpha virt. eigenvalues -- 0.08874 0.09008 0.09620 0.09691 0.09873 Alpha virt. eigenvalues -- 0.10115 0.10243 0.10428 0.10553 0.10752 Alpha virt. eigenvalues -- 0.10982 0.11330 0.11490 0.11759 0.11924 Alpha virt. eigenvalues -- 0.12016 0.12283 0.12404 0.12497 0.12663 Alpha virt. eigenvalues -- 0.12756 0.12977 0.13108 0.13163 0.13403 Alpha virt. eigenvalues -- 0.13725 0.13931 0.14065 0.14259 0.14635 Alpha virt. eigenvalues -- 0.14673 0.14808 0.15184 0.15371 0.15567 Alpha virt. eigenvalues -- 0.15707 0.15920 0.15947 0.16316 0.16528 Alpha virt. eigenvalues -- 0.16902 0.17021 0.17098 0.17379 0.17711 Alpha virt. eigenvalues -- 0.17959 0.18200 0.18340 0.18489 0.18652 Alpha virt. eigenvalues -- 0.18837 0.19147 0.19352 0.19466 0.19914 Alpha virt. eigenvalues -- 0.20238 0.20312 0.20330 0.20738 0.20770 Alpha virt. eigenvalues -- 0.21524 0.21618 0.21867 0.22079 0.22169 Alpha virt. eigenvalues -- 0.22644 0.22804 0.22931 0.23210 0.23355 Alpha virt. eigenvalues -- 0.23804 0.24060 0.24130 0.24370 0.24500 Alpha virt. eigenvalues -- 0.24531 0.24753 0.25096 0.25121 0.25653 Alpha virt. eigenvalues -- 0.25793 0.25849 0.25881 0.26309 0.26413 Alpha virt. eigenvalues -- 0.26664 0.26707 0.27050 0.27204 0.27229 Alpha virt. eigenvalues -- 0.27595 0.27630 0.27848 0.28254 0.28418 Alpha virt. eigenvalues -- 0.28672 0.28970 0.29135 0.29179 0.29571 Alpha virt. eigenvalues -- 0.29921 0.30029 0.30221 0.30621 0.30850 Alpha virt. eigenvalues -- 0.30916 0.31117 0.31259 0.31586 0.32029 Alpha virt. eigenvalues -- 0.32435 0.32665 0.32955 0.33077 0.33185 Alpha virt. eigenvalues -- 0.33420 0.33872 0.34086 0.34585 0.34686 Alpha virt. eigenvalues -- 0.35056 0.35181 0.35725 0.35847 0.36135 Alpha virt. eigenvalues -- 0.36664 0.37314 0.37425 0.37742 0.38003 Alpha virt. eigenvalues -- 0.38181 0.38460 0.39073 0.39158 0.39452 Alpha virt. eigenvalues -- 0.39773 0.40060 0.40355 0.40499 0.40828 Alpha virt. eigenvalues -- 0.40939 0.41079 0.41596 0.41783 0.42118 Alpha virt. eigenvalues -- 0.42862 0.43040 0.43329 0.43633 0.43932 Alpha virt. eigenvalues -- 0.44251 0.44405 0.44609 0.45353 0.45657 Alpha virt. eigenvalues -- 0.46039 0.46207 0.46452 0.46579 0.46851 Alpha virt. eigenvalues -- 0.47159 0.47528 0.47998 0.48181 0.48305 Alpha virt. eigenvalues -- 0.49030 0.49117 0.49253 0.50080 0.50278 Alpha virt. eigenvalues -- 0.50577 0.50671 0.51042 0.51376 0.51928 Alpha virt. eigenvalues -- 0.52326 0.52716 0.52912 0.53494 0.54018 Alpha virt. eigenvalues -- 0.54175 0.54500 0.54807 0.55292 0.55409 Alpha virt. eigenvalues -- 0.55578 0.55781 0.56892 0.56969 0.57291 Alpha virt. eigenvalues -- 0.57657 0.58369 0.58545 0.58640 0.59067 Alpha virt. eigenvalues -- 0.59316 0.59626 0.59776 0.60357 0.60699 Alpha virt. eigenvalues -- 0.61027 0.61298 0.61637 0.62108 0.62433 Alpha virt. eigenvalues -- 0.62729 0.62925 0.63404 0.63987 0.64003 Alpha virt. eigenvalues -- 0.64290 0.64650 0.65067 0.65381 0.65591 Alpha virt. eigenvalues -- 0.66028 0.66163 0.66437 0.66696 0.67140 Alpha virt. eigenvalues -- 0.67402 0.67891 0.68365 0.68488 0.68743 Alpha virt. eigenvalues -- 0.68957 0.69570 0.69796 0.70103 0.70835 Alpha virt. eigenvalues -- 0.71174 0.71817 0.71860 0.72221 0.72697 Alpha virt. eigenvalues -- 0.72903 0.72984 0.73199 0.73494 0.73653 Alpha virt. eigenvalues -- 0.74088 0.74444 0.74875 0.75164 0.75514 Alpha virt. eigenvalues -- 0.75852 0.76044 0.76621 0.76860 0.77088 Alpha virt. eigenvalues -- 0.77278 0.77502 0.77875 0.78138 0.78500 Alpha virt. eigenvalues -- 0.78871 0.79221 0.79727 0.80136 0.80284 Alpha virt. eigenvalues -- 0.80481 0.81145 0.81311 0.81813 0.82041 Alpha virt. eigenvalues -- 0.82338 0.82439 0.82968 0.83035 0.83546 Alpha virt. eigenvalues -- 0.84079 0.84372 0.84970 0.85396 0.85872 Alpha virt. eigenvalues -- 0.86045 0.86400 0.86599 0.87007 0.87257 Alpha virt. eigenvalues -- 0.87585 0.87950 0.88112 0.88220 0.88665 Alpha virt. eigenvalues -- 0.88897 0.89222 0.89502 0.89748 0.90209 Alpha virt. eigenvalues -- 0.90416 0.91015 0.91404 0.91713 0.92087 Alpha virt. eigenvalues -- 0.92118 0.92689 0.92832 0.93412 0.93541 Alpha virt. eigenvalues -- 0.94198 0.94310 0.94581 0.94931 0.95399 Alpha virt. eigenvalues -- 0.95543 0.95920 0.96521 0.97104 0.97223 Alpha virt. eigenvalues -- 0.97713 0.98154 0.98293 0.98963 0.99121 Alpha virt. eigenvalues -- 0.99524 0.99755 0.99845 1.00769 1.01273 Alpha virt. eigenvalues -- 1.01523 1.01719 1.01871 1.02650 1.03003 Alpha virt. eigenvalues -- 1.03232 1.04020 1.04373 1.04596 1.05051 Alpha virt. eigenvalues -- 1.05639 1.06010 1.06505 1.07034 1.07384 Alpha virt. eigenvalues -- 1.07944 1.08442 1.08982 1.09482 1.09778 Alpha virt. eigenvalues -- 1.10262 1.10661 1.10920 1.11189 1.11874 Alpha virt. eigenvalues -- 1.12446 1.13260 1.14252 1.14339 1.15029 Alpha virt. eigenvalues -- 1.15595 1.16278 1.16437 1.17283 1.17445 Alpha virt. eigenvalues -- 1.17904 1.18133 1.19128 1.19329 1.19442 Alpha virt. eigenvalues -- 1.20375 1.20578 1.21523 1.22087 1.22142 Alpha virt. eigenvalues -- 1.22504 1.23307 1.23751 1.24471 1.24937 Alpha virt. eigenvalues -- 1.25517 1.25923 1.26121 1.26829 1.27435 Alpha virt. eigenvalues -- 1.28148 1.28899 1.29232 1.30011 1.30326 Alpha virt. eigenvalues -- 1.30880 1.31748 1.31988 1.32904 1.33198 Alpha virt. eigenvalues -- 1.33753 1.34332 1.34451 1.35405 1.36013 Alpha virt. eigenvalues -- 1.36560 1.37437 1.38057 1.38449 1.38945 Alpha virt. eigenvalues -- 1.39570 1.40443 1.40630 1.41253 1.41707 Alpha virt. eigenvalues -- 1.42088 1.42776 1.42975 1.43347 1.43856 Alpha virt. eigenvalues -- 1.44163 1.44572 1.44960 1.45395 1.46525 Alpha virt. eigenvalues -- 1.46880 1.47415 1.48340 1.48635 1.49414 Alpha virt. eigenvalues -- 1.49831 1.50413 1.50891 1.51421 1.52145 Alpha virt. eigenvalues -- 1.52501 1.52811 1.53635 1.55093 1.55409 Alpha virt. eigenvalues -- 1.55967 1.56220 1.56771 1.57764 1.58273 Alpha virt. eigenvalues -- 1.59474 1.59791 1.60357 1.61144 1.62349 Alpha virt. eigenvalues -- 1.63096 1.64065 1.65992 1.66347 1.66354 Alpha virt. eigenvalues -- 1.67333 1.67578 1.67768 1.69750 1.70266 Alpha virt. eigenvalues -- 1.70500 1.71751 1.71867 1.72908 1.73374 Alpha virt. eigenvalues -- 1.75020 1.75604 1.76881 1.77056 1.78375 Alpha virt. eigenvalues -- 1.79060 1.79415 1.79878 1.81097 1.81481 Alpha virt. eigenvalues -- 1.82781 1.83615 1.84423 1.84855 1.85752 Alpha virt. eigenvalues -- 1.86595 1.87173 1.87539 1.88190 1.89245 Alpha virt. eigenvalues -- 1.89611 1.90007 1.92085 1.93117 1.94458 Alpha virt. eigenvalues -- 1.95316 1.96266 1.97044 1.97913 1.98751 Alpha virt. eigenvalues -- 1.99011 2.00509 2.00735 2.01782 2.03165 Alpha virt. eigenvalues -- 2.04148 2.04324 2.04967 2.05368 2.06162 Alpha virt. eigenvalues -- 2.06729 2.07566 2.08370 2.08999 2.09960 Alpha virt. eigenvalues -- 2.10411 2.11613 2.13201 2.14668 2.15380 Alpha virt. eigenvalues -- 2.15890 2.17192 2.17320 2.18285 2.19074 Alpha virt. eigenvalues -- 2.20006 2.22563 2.23852 2.24711 2.25672 Alpha virt. eigenvalues -- 2.26964 2.27964 2.28939 2.29756 2.30325 Alpha virt. eigenvalues -- 2.31640 2.33079 2.34282 2.35491 2.35746 Alpha virt. eigenvalues -- 2.36933 2.37854 2.38801 2.40033 2.40412 Alpha virt. eigenvalues -- 2.42374 2.43248 2.44829 2.45136 2.45802 Alpha virt. eigenvalues -- 2.47246 2.48233 2.48428 2.49657 2.51647 Alpha virt. eigenvalues -- 2.52163 2.52823 2.53137 2.54115 2.54941 Alpha virt. eigenvalues -- 2.56415 2.57606 2.59284 2.59886 2.61067 Alpha virt. eigenvalues -- 2.62018 2.63811 2.64834 2.65493 2.66191 Alpha virt. eigenvalues -- 2.67584 2.70146 2.71080 2.72860 2.75189 Alpha virt. eigenvalues -- 2.75581 2.76708 2.79073 2.80287 2.81982 Alpha virt. eigenvalues -- 2.82921 2.83291 2.86261 2.87034 2.87351 Alpha virt. eigenvalues -- 2.87571 2.88244 2.88932 2.89462 2.90358 Alpha virt. eigenvalues -- 2.91426 2.91904 2.92579 2.94232 2.94332 Alpha virt. eigenvalues -- 2.94634 2.94999 2.95366 2.96523 2.96831 Alpha virt. eigenvalues -- 2.99685 2.99916 3.01657 3.02342 3.02619 Alpha virt. eigenvalues -- 3.05616 3.06191 3.07428 3.08378 3.09736 Alpha virt. eigenvalues -- 3.09848 3.10749 3.12367 3.12577 3.13451 Alpha virt. eigenvalues -- 3.13642 3.14592 3.15240 3.16676 3.16914 Alpha virt. eigenvalues -- 3.17137 3.18127 3.20018 3.21168 3.22605 Alpha virt. eigenvalues -- 3.23246 3.24087 3.25854 3.26066 3.26916 Alpha virt. eigenvalues -- 3.27648 3.28610 3.29056 3.29975 3.30385 Alpha virt. eigenvalues -- 3.31394 3.31927 3.32569 3.33596 3.34255 Alpha virt. eigenvalues -- 3.34816 3.35103 3.35809 3.36910 3.38216 Alpha virt. eigenvalues -- 3.38844 3.38881 3.39560 3.40074 3.40816 Alpha virt. eigenvalues -- 3.41309 3.41568 3.42283 3.42752 3.43609 Alpha virt. eigenvalues -- 3.44017 3.44333 3.45175 3.45960 3.46537 Alpha virt. eigenvalues -- 3.46873 3.47089 3.47658 3.48154 3.48800 Alpha virt. eigenvalues -- 3.49266 3.50719 3.51258 3.51543 3.52530 Alpha virt. eigenvalues -- 3.52886 3.53559 3.54929 3.55292 3.55834 Alpha virt. eigenvalues -- 3.57019 3.57271 3.57800 3.58229 3.58520 Alpha virt. eigenvalues -- 3.59581 3.59683 3.60358 3.60568 3.60746 Alpha virt. eigenvalues -- 3.62140 3.62740 3.63282 3.63632 3.64275 Alpha virt. eigenvalues -- 3.64658 3.64916 3.65224 3.66630 3.66828 Alpha virt. eigenvalues -- 3.67507 3.67991 3.68329 3.68942 3.69617 Alpha virt. eigenvalues -- 3.70507 3.70826 3.70885 3.71444 3.73070 Alpha virt. eigenvalues -- 3.73265 3.74575 3.75435 3.75864 3.76641 Alpha virt. eigenvalues -- 3.76830 3.77634 3.78280 3.79057 3.79927 Alpha virt. eigenvalues -- 3.80518 3.81578 3.82684 3.82881 3.84055 Alpha virt. eigenvalues -- 3.84561 3.85915 3.86616 3.86837 3.87574 Alpha virt. eigenvalues -- 3.88287 3.88581 3.90526 3.90965 3.91872 Alpha virt. eigenvalues -- 3.92121 3.93579 3.96132 3.96325 3.97238 Alpha virt. eigenvalues -- 3.99457 4.00377 4.00701 4.01525 4.03148 Alpha virt. eigenvalues -- 4.03998 4.04786 4.06419 4.06574 4.06830 Alpha virt. eigenvalues -- 4.07197 4.07414 4.08396 4.09575 4.10654 Alpha virt. eigenvalues -- 4.11533 4.12923 4.15012 4.15521 4.15875 Alpha virt. eigenvalues -- 4.18244 4.19067 4.19637 4.20800 4.22437 Alpha virt. eigenvalues -- 4.24196 4.24726 4.28559 4.31204 4.31741 Alpha virt. eigenvalues -- 4.35251 4.38301 4.39664 4.42993 4.48753 Alpha virt. eigenvalues -- 4.49734 4.51097 4.53871 4.56288 4.57963 Alpha virt. eigenvalues -- 4.62905 4.67401 4.68300 4.73435 4.79525 Alpha virt. eigenvalues -- 4.80549 4.81059 4.81132 4.83256 4.86368 Alpha virt. eigenvalues -- 4.88143 4.95117 4.97928 5.00775 5.02351 Alpha virt. eigenvalues -- 5.04476 5.04817 5.07199 5.09669 5.10530 Alpha virt. eigenvalues -- 5.11412 5.11641 5.14477 5.16427 5.18602 Alpha virt. eigenvalues -- 5.20303 5.21545 5.25317 5.27631 5.28378 Alpha virt. eigenvalues -- 5.30797 5.33794 5.35930 5.40168 5.45938 Alpha virt. eigenvalues -- 5.51843 5.52594 5.58639 5.62371 5.66730 Alpha virt. eigenvalues -- 5.75972 5.78212 5.93679 5.94990 6.35901 Alpha virt. eigenvalues -- 6.43369 6.50458 6.61762 6.75299 6.82471 Alpha virt. eigenvalues -- 6.98953 7.10706 7.15502 7.27652 7.51270 Alpha virt. eigenvalues -- 8.15542 8.25610 8.26377 8.27044 8.29166 Alpha virt. eigenvalues -- 8.29957 8.34686 8.35361 8.35798 8.37192 Alpha virt. eigenvalues -- 8.39820 8.40985 8.41992 8.42554 8.43410 Alpha virt. eigenvalues -- 8.46371 8.48778 8.49146 8.49937 8.51213 Alpha virt. eigenvalues -- 8.51827 8.52484 8.52828 8.54437 8.55210 Alpha virt. eigenvalues -- 8.56276 8.57411 8.57914 8.59313 8.61526 Alpha virt. eigenvalues -- 8.65796 8.66385 8.67190 8.69072 8.69556 Alpha virt. eigenvalues -- 8.70625 8.70851 8.73200 8.75462 8.76047 Alpha virt. eigenvalues -- 8.76605 8.77924 8.78500 8.80114 8.83276 Alpha virt. eigenvalues -- 8.84170 8.85469 8.87445 8.89566 8.90331 Alpha virt. eigenvalues -- 8.94086 8.97328 9.07512 9.14341 9.18054 Alpha virt. eigenvalues -- 9.20536 9.24451 9.27432 9.49575 9.57389 Alpha virt. eigenvalues -- 9.75155 9.79678 17.34660 17.74178 17.85305 Alpha virt. eigenvalues -- 23.71154 23.72097 23.86542 23.89989 23.97749 Alpha virt. eigenvalues -- 24.00462 24.02268 24.02696 24.03407 24.05664 Alpha virt. eigenvalues -- 24.06707 24.07311 24.09023 24.10258 24.13858 Alpha virt. eigenvalues -- 24.17025 24.17504 24.19788 24.20040 24.24612 Alpha virt. eigenvalues -- 24.26217 24.28375 35.60948 35.61838 35.72743 Alpha virt. eigenvalues -- 35.75361 35.88509 50.17117 66.86549 66.90439 Alpha virt. eigenvalues -- 189.37767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.479173 -0.006418 0.000005 0.017976 -0.012706 -0.005865 2 F -0.006418 9.271057 0.000167 -0.003434 0.000135 -0.001780 3 F 0.000005 0.000167 9.350148 0.002724 0.000593 0.000084 4 O 0.017976 -0.003434 0.002724 8.379500 0.033330 -0.010096 5 N -0.012706 0.000135 0.000593 0.033330 6.729405 -0.224901 6 N -0.005865 -0.001780 0.000084 -0.010096 -0.224901 7.413880 7 N 0.000284 -0.000028 0.000709 -0.004633 0.036323 -0.029934 8 N -0.156125 -0.000011 -0.000023 0.020791 -0.012267 0.006453 9 N 0.000048 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004482 -0.002205 0.000815 0.013993 -0.009575 0.266116 11 C -0.008062 -0.009490 -0.009422 -0.024431 0.361562 -0.131748 12 C 0.188672 -0.072568 -0.000305 -0.112715 -0.501782 0.038152 13 C 0.067400 -0.157799 -0.030772 0.247380 -0.029211 -0.059199 14 C 0.209812 -0.018917 0.002220 -0.088493 0.004081 -0.014964 15 C -0.048173 -0.029400 -0.003689 0.104840 -0.002913 -0.001903 16 C -1.362088 0.033100 0.000072 -0.006414 0.020411 0.005161 17 C -2.793886 -0.001293 -0.000002 -0.044182 -0.001480 0.019789 18 C 2.389829 0.004018 0.000007 -0.029930 0.001815 -0.015132 19 C -0.014850 -0.000000 -0.000000 -0.000097 -0.000143 0.000199 20 C 0.281413 -0.000061 -0.000002 0.013281 -0.000682 0.000656 21 C -0.227454 -0.000012 -0.000000 0.001323 -0.001147 0.002408 22 C -0.013630 -0.000001 -0.000000 0.002879 -0.000306 0.000242 23 C -0.037184 -0.000001 0.000000 0.001111 -0.000636 0.000734 24 C -0.051019 -0.000003 0.000002 -0.006640 0.001423 -0.000859 25 C 0.275630 0.000042 -0.000002 0.014048 0.001514 -0.006387 26 C -0.026838 -0.013014 -0.069423 -0.041394 0.070186 0.050376 27 C 0.037441 0.032429 -0.028538 -0.056110 0.150814 0.026441 28 C 0.018195 0.005445 0.286019 0.066846 0.031452 -0.007955 29 C -0.005296 0.082344 -0.181508 0.029403 0.030431 0.009297 30 C -0.024845 0.042699 0.028322 -0.012678 0.032472 -0.010414 31 C -0.090890 0.170924 0.023544 -0.043146 0.093707 -0.003743 32 H 0.000340 -0.000063 -0.000013 0.001171 0.010763 -0.027584 33 H -0.000404 0.003369 -0.000953 -0.001019 -0.039565 0.004608 34 H -0.004388 -0.002078 0.000759 0.098789 -0.070881 0.082872 35 H -0.150766 0.018762 0.000144 -0.015988 0.000818 -0.006500 36 H -0.193804 -0.000025 -0.000000 -0.000324 -0.000623 0.000534 37 H 0.010520 0.000001 0.000000 -0.000065 0.000145 -0.000131 38 H 0.000539 -0.000000 0.000000 0.000024 0.000004 0.000004 39 H 0.000190 0.000000 -0.000000 -0.000118 -0.000046 0.000254 40 H 0.004189 0.000038 -0.000013 0.001141 0.003563 -0.007101 41 H 0.000153 -0.001613 -0.022203 -0.000982 0.012919 -0.014309 42 H 0.000036 -0.001610 -0.012890 -0.000390 -0.000006 -0.000150 43 H 0.000924 -0.023290 -0.001593 0.000149 -0.001567 0.000223 44 H 0.003476 0.001094 -0.000129 0.000742 0.023590 -0.020845 45 H -0.074918 -0.002271 0.000049 0.000684 -0.085987 0.043301 46 H -0.011601 -0.001378 0.000758 -0.013513 -0.001494 0.001062 47 H 0.008460 0.000982 -0.000198 0.001033 -0.000105 0.000416 48 H 0.006358 0.002950 -0.001198 0.002676 0.000619 -0.001798 7 8 9 10 11 12 1 S 0.000284 -0.156125 0.000048 0.004482 -0.008062 0.188672 2 F -0.000028 -0.000011 0.000000 -0.002205 -0.009490 -0.072568 3 F 0.000709 -0.000023 0.000000 0.000815 -0.009422 -0.000305 4 O -0.004633 0.020791 -0.000000 0.013993 -0.024431 -0.112715 5 N 0.036323 -0.012267 0.000000 -0.009575 0.361562 -0.501782 6 N -0.029934 0.006453 -0.000000 0.266116 -0.131748 0.038152 7 N 6.997176 -0.000288 0.000000 0.286055 0.118636 0.072451 8 N -0.000288 7.081467 0.000016 0.001319 0.001104 0.162606 9 N 0.000000 0.000016 6.967657 0.000000 -0.000000 -0.000002 10 C 0.286055 0.001319 0.000000 4.964024 -0.185934 -0.063967 11 C 0.118636 0.001104 -0.000000 -0.185934 5.966863 -0.958220 12 C 0.072451 0.162606 -0.000002 -0.063967 -0.958220 11.640378 13 C 0.005206 -0.012675 -0.000004 0.000386 0.173936 -1.590402 14 C 0.009897 -0.285481 0.000018 -0.019898 -0.056167 0.535740 15 C 0.001189 0.071324 0.000000 0.002824 -0.024003 -0.102127 16 C 0.003578 0.488985 -0.000126 -0.011026 0.012318 -0.046292 17 C -0.000638 0.079486 -0.000041 -0.003593 0.008115 -0.076913 18 C 0.000790 -0.215260 -0.003281 0.002649 -0.015276 -0.126389 19 C -0.000002 0.000288 -0.179306 -0.000110 0.000058 0.000910 20 C 0.000086 -0.199680 0.023042 -0.000671 -0.000581 0.009618 21 C -0.000050 -0.074059 0.001544 -0.000505 0.000233 -0.009690 22 C -0.000002 -0.023849 -0.042643 -0.000024 0.000049 0.002264 23 C -0.000006 0.018560 0.544484 -0.000152 0.000100 0.003906 24 C -0.000045 0.056422 -0.022826 -0.000457 0.001265 -0.001793 25 C 0.000007 0.124354 0.004646 0.001831 -0.000059 0.022396 26 C -0.018604 0.032854 -0.000002 0.037777 0.193258 -1.353683 27 C -0.012776 -0.015152 0.000000 0.024556 0.023705 -1.059206 28 C 0.018217 -0.002379 0.000000 0.015789 -0.124364 0.245933 29 C -0.008108 0.000739 -0.000000 0.000561 0.061647 -0.238314 30 C 0.001381 -0.003743 0.000000 -0.003423 -0.008488 -0.382175 31 C -0.006719 0.003406 -0.000000 -0.005357 0.017572 -0.679621 32 H -0.020001 0.000152 0.000000 0.407591 -0.024789 0.040315 33 H -0.004054 -0.000211 -0.000000 -0.016760 0.350747 0.114673 34 H -0.000066 0.013090 -0.000015 -0.001939 -0.018208 0.100872 35 H -0.000113 0.016403 0.000000 -0.002440 -0.002191 0.019195 36 H -0.000004 0.010648 -0.000035 0.000091 -0.000181 -0.006385 37 H -0.000004 0.006475 0.000297 -0.000060 0.000127 0.000252 38 H 0.000000 -0.000404 -0.001447 0.000006 -0.000005 0.000005 39 H -0.000001 0.000239 -0.001187 -0.000043 0.000053 -0.000095 40 H 0.000031 -0.011807 0.000074 0.000687 -0.000564 -0.008700 41 H 0.000877 -0.000546 0.000000 -0.000782 0.000149 -0.034365 42 H -0.000011 0.000019 -0.000000 0.000058 0.002039 -0.004798 43 H 0.000150 -0.000084 -0.000000 -0.000127 0.000679 0.005938 44 H -0.004075 0.013283 -0.000000 0.003644 0.040109 0.408956 45 H 0.003332 -0.035568 -0.000005 -0.027612 0.019578 0.225718 46 H -0.000072 -0.008360 0.000000 -0.001194 0.003770 -0.007632 47 H 0.000046 0.010258 0.000000 0.000330 -0.000674 -0.024200 48 H 0.000212 0.004668 -0.000000 0.000680 -0.006937 0.017745 13 14 15 16 17 18 1 S 0.067400 0.209812 -0.048173 -1.362088 -2.793886 2.389829 2 F -0.157799 -0.018917 -0.029400 0.033100 -0.001293 0.004018 3 F -0.030772 0.002220 -0.003689 0.000072 -0.000002 0.000007 4 O 0.247380 -0.088493 0.104840 -0.006414 -0.044182 -0.029930 5 N -0.029211 0.004081 -0.002913 0.020411 -0.001480 0.001815 6 N -0.059199 -0.014964 -0.001903 0.005161 0.019789 -0.015132 7 N 0.005206 0.009897 0.001189 0.003578 -0.000638 0.000790 8 N -0.012675 -0.285481 0.071324 0.488985 0.079486 -0.215260 9 N -0.000004 0.000018 0.000000 -0.000126 -0.000041 -0.003281 10 C 0.000386 -0.019898 0.002824 -0.011026 -0.003593 0.002649 11 C 0.173936 -0.056167 -0.024003 0.012318 0.008115 -0.015276 12 C -1.590402 0.535740 -0.102127 -0.046292 -0.076913 -0.126389 13 C 11.216018 -0.976983 0.215911 -1.475591 -0.074076 -0.043464 14 C -0.976983 7.994255 -0.531379 0.984477 -0.351887 0.449687 15 C 0.215911 -0.531379 6.069963 -0.605021 0.009748 -0.013455 16 C -1.475591 0.984477 -0.605021 9.312997 1.245568 -2.767020 17 C -0.074076 -0.351887 0.009748 1.245568 11.073287 -3.830538 18 C -0.043464 0.449687 -0.013455 -2.767020 -3.830538 10.382586 19 C 0.000410 -0.005164 -0.000532 0.033371 0.032642 0.104261 20 C -0.059907 0.035898 0.031264 -0.323348 -0.694549 0.861952 21 C -0.018217 0.012928 0.006720 -0.278533 0.761177 -0.184341 22 C -0.014455 0.007974 0.003848 -0.008074 -0.086239 0.041788 23 C -0.003667 -0.009942 -0.004743 0.060620 0.012750 -0.203335 24 C 0.029979 -0.039360 -0.019345 0.203049 0.282537 -0.249078 25 C 0.014997 -0.008628 -0.043643 0.011704 -1.127375 0.128230 26 C 2.028832 -1.280426 0.314383 -0.647153 0.055558 -0.162278 27 C -1.033826 -0.403059 -0.042220 -0.150009 -0.034973 0.054806 28 C -0.003546 0.146217 -0.071922 0.033770 -0.013439 0.018017 29 C -0.208463 -0.066901 -0.003388 -0.001109 0.002361 -0.001692 30 C -1.495174 0.057371 -0.126822 0.116091 0.006146 0.013195 31 C -0.408563 -0.363586 0.018268 -0.114445 0.091686 -0.040620 32 H -0.018917 -0.000027 0.000037 0.000165 0.000086 -0.000397 33 H -0.026917 0.013141 -0.002411 0.004450 -0.000462 0.000753 34 H -0.029654 -0.054321 -0.049083 -0.000756 0.011817 -0.054209 35 H -0.171056 0.249176 -0.040101 0.013605 0.090764 0.077907 36 H -0.005093 -0.003479 0.000088 -0.020650 0.644431 -0.200247 37 H 0.005851 -0.002997 -0.000729 0.013175 -0.035824 0.003347 38 H -0.000535 0.000187 0.000086 -0.000943 0.008614 -0.005693 39 H -0.001253 0.000483 -0.000163 0.000778 -0.000293 -0.003987 40 H 0.051449 -0.014133 0.010461 0.002762 0.016278 -0.001277 41 H 0.026464 -0.020926 0.017022 -0.000037 0.002107 0.001196 42 H 0.008647 -0.004774 0.001683 -0.000244 0.000017 -0.000017 43 H 0.011939 -0.001533 0.003874 -0.002607 -0.000033 -0.000509 44 H -0.114398 0.020399 0.006959 -0.014748 -0.008748 0.002663 45 H -0.056801 0.075899 -0.077548 0.199835 0.052296 -0.086595 46 H -0.009832 0.026970 0.301832 0.035827 -0.002374 -0.019387 47 H -0.012487 -0.076997 0.506792 0.008791 0.012169 -0.037627 48 H -0.000678 -0.108181 0.483908 -0.064242 -0.012243 0.005475 19 20 21 22 23 24 1 S -0.014850 0.281413 -0.227454 -0.013630 -0.037184 -0.051019 2 F -0.000000 -0.000061 -0.000012 -0.000001 -0.000001 -0.000003 3 F -0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000002 4 O -0.000097 0.013281 0.001323 0.002879 0.001111 -0.006640 5 N -0.000143 -0.000682 -0.001147 -0.000306 -0.000636 0.001423 6 N 0.000199 0.000656 0.002408 0.000242 0.000734 -0.000859 7 N -0.000002 0.000086 -0.000050 -0.000002 -0.000006 -0.000045 8 N 0.000288 -0.199680 -0.074059 -0.023849 0.018560 0.056422 9 N -0.179306 0.023042 0.001544 -0.042643 0.544484 -0.022826 10 C -0.000110 -0.000671 -0.000505 -0.000024 -0.000152 -0.000457 11 C 0.000058 -0.000581 0.000233 0.000049 0.000100 0.001265 12 C 0.000910 0.009618 -0.009690 0.002264 0.003906 -0.001793 13 C 0.000410 -0.059907 -0.018217 -0.014455 -0.003667 0.029979 14 C -0.005164 0.035898 0.012928 0.007974 -0.009942 -0.039360 15 C -0.000532 0.031264 0.006720 0.003848 -0.004743 -0.019345 16 C 0.033371 -0.323348 -0.278533 -0.008074 0.060620 0.203049 17 C 0.032642 -0.694549 0.761177 -0.086239 0.012750 0.282537 18 C 0.104261 0.861952 -0.184341 0.041788 -0.203335 -0.249078 19 C 11.545663 -0.952742 -0.314398 0.370395 -3.599356 0.294109 20 C -0.952742 6.244544 0.534204 -0.533386 0.102525 -0.908735 21 C -0.314398 0.534204 5.651842 0.356894 -0.035824 -0.049175 22 C 0.370395 -0.533386 0.356894 6.492977 0.340389 -0.837948 23 C -3.599356 0.102525 -0.035824 0.340389 7.414918 0.432801 24 C 0.294109 -0.908735 -0.049175 -0.837948 0.432801 6.972512 25 C -0.526968 0.979404 -0.468766 -0.147010 0.095709 -0.103303 26 C 0.000798 -0.017792 -0.000781 -0.000199 0.001186 0.009038 27 C -0.000173 0.009153 0.002045 0.000379 -0.000438 -0.009714 28 C -0.000031 0.001536 -0.000059 0.000038 -0.000082 -0.001656 29 C 0.000001 0.000605 0.000099 0.000012 -0.000006 -0.000135 30 C -0.000000 -0.001596 0.000062 -0.000054 0.000009 0.000457 31 C 0.000063 -0.005503 0.002981 -0.000329 0.000174 0.002722 32 H -0.000005 -0.000301 -0.000135 -0.000028 0.000024 0.000342 33 H 0.000001 0.000262 0.000019 0.000009 0.000006 -0.000042 34 H 0.002831 0.004586 0.007538 0.011919 0.008882 -0.008213 35 H -0.000204 -0.003621 0.011234 -0.000244 -0.000688 -0.002275 36 H 0.002859 -0.064214 0.065161 -0.015449 0.009569 0.009037 37 H 0.008124 -0.044256 0.394822 -0.005997 -0.009243 -0.001659 38 H -0.070192 0.023211 -0.009987 0.395537 -0.015035 0.009182 39 H -0.054453 0.017970 0.001897 0.016785 -0.015290 0.396468 40 H -0.011531 -0.048127 -0.007771 -0.022074 -0.020743 0.047475 41 H 0.000008 -0.001753 -0.000099 -0.000167 -0.000133 0.000542 42 H -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000001 43 H 0.000000 -0.000013 -0.000012 -0.000000 0.000001 0.000006 44 H 0.000042 -0.000541 -0.000956 -0.000160 -0.000052 0.000306 45 H 0.001598 0.001330 0.001069 -0.001736 0.004807 0.007232 46 H 0.000159 -0.001838 0.002374 0.000509 0.001248 0.000649 47 H -0.000036 -0.003096 -0.002153 -0.000221 -0.000366 0.001430 48 H -0.000018 0.002021 -0.000009 0.000082 -0.000160 -0.001318 25 26 27 28 29 30 1 S 0.275630 -0.026838 0.037441 0.018195 -0.005296 -0.024845 2 F 0.000042 -0.013014 0.032429 0.005445 0.082344 0.042699 3 F -0.000002 -0.069423 -0.028538 0.286019 -0.181508 0.028322 4 O 0.014048 -0.041394 -0.056110 0.066846 0.029403 -0.012678 5 N 0.001514 0.070186 0.150814 0.031452 0.030431 0.032472 6 N -0.006387 0.050376 0.026441 -0.007955 0.009297 -0.010414 7 N 0.000007 -0.018604 -0.012776 0.018217 -0.008108 0.001381 8 N 0.124354 0.032854 -0.015152 -0.002379 0.000739 -0.003743 9 N 0.004646 -0.000002 0.000000 0.000000 -0.000000 0.000000 10 C 0.001831 0.037777 0.024556 0.015789 0.000561 -0.003423 11 C -0.000059 0.193258 0.023705 -0.124364 0.061647 -0.008488 12 C 0.022396 -1.353683 -1.059206 0.245933 -0.238314 -0.382175 13 C 0.014997 2.028832 -1.033826 -0.003546 -0.208463 -1.495174 14 C -0.008628 -1.280426 -0.403059 0.146217 -0.066901 0.057371 15 C -0.043643 0.314383 -0.042220 -0.071922 -0.003388 -0.126822 16 C 0.011704 -0.647153 -0.150009 0.033770 -0.001109 0.116091 17 C -1.127375 0.055558 -0.034973 -0.013439 0.002361 0.006146 18 C 0.128230 -0.162278 0.054806 0.018017 -0.001692 0.013195 19 C -0.526968 0.000798 -0.000173 -0.000031 0.000001 -0.000000 20 C 0.979404 -0.017792 0.009153 0.001536 0.000605 -0.001596 21 C -0.468766 -0.000781 0.002045 -0.000059 0.000099 0.000062 22 C -0.147010 -0.000199 0.000379 0.000038 0.000012 -0.000054 23 C 0.095709 0.001186 -0.000438 -0.000082 -0.000006 0.000009 24 C -0.103303 0.009038 -0.009714 -0.001656 -0.000135 0.000457 25 C 6.477240 -0.007873 0.004248 0.001328 -0.000910 0.000947 26 C -0.007873 8.807556 -0.162825 -0.948666 -0.039243 -2.340215 27 C 0.004248 -0.162825 7.808851 -0.116345 -0.303867 1.061977 28 C 0.001328 -0.948666 -0.116345 7.066828 -0.168238 -0.213550 29 C -0.000910 -0.039243 -0.303867 -0.168238 6.817009 0.453580 30 C 0.000947 -2.340215 1.061977 -0.213550 0.453580 9.856724 31 C -0.005847 1.294605 -0.015273 -0.125520 -0.678334 -1.295721 32 H 0.000146 -0.000075 -0.003237 0.000100 -0.000305 -0.000641 33 H -0.000002 -0.021122 -0.009477 0.018735 0.005422 -0.020040 34 H -0.016913 -0.033906 -0.033680 0.009171 0.017326 -0.015569 35 H -0.010998 -0.105699 -0.002475 0.010859 0.016350 0.103865 36 H -0.048602 0.000313 -0.000624 -0.000202 0.000021 0.000244 37 H 0.018049 0.000708 0.000137 0.000006 0.000001 0.000000 38 H -0.000548 -0.000040 -0.000004 0.000001 0.000000 -0.000000 39 H -0.029747 -0.000192 0.000005 0.000009 0.000002 -0.000006 40 H 0.399507 0.009066 -0.000311 -0.000823 -0.000056 0.000388 41 H 0.000779 -0.030414 0.455509 -0.065536 -0.042129 0.038994 42 H -0.000006 -0.009703 0.000093 -0.063017 0.403944 -0.027726 43 H 0.000024 -0.006414 0.005725 -0.013776 -0.104729 0.394927 44 H 0.000096 0.020651 -0.013909 -0.003902 0.007427 0.023794 45 H -0.003735 -0.070387 0.015284 0.003105 -0.001066 -0.003522 46 H 0.006056 0.030584 0.012375 -0.006570 -0.001932 0.002024 47 H 0.001492 0.015501 -0.006131 -0.008436 0.002697 0.003630 48 H -0.001412 0.006144 0.022365 -0.000732 0.006317 0.011920 31 32 33 34 35 36 1 S -0.090890 0.000340 -0.000404 -0.004388 -0.150766 -0.193804 2 F 0.170924 -0.000063 0.003369 -0.002078 0.018762 -0.000025 3 F 0.023544 -0.000013 -0.000953 0.000759 0.000144 -0.000000 4 O -0.043146 0.001171 -0.001019 0.098789 -0.015988 -0.000324 5 N 0.093707 0.010763 -0.039565 -0.070881 0.000818 -0.000623 6 N -0.003743 -0.027584 0.004608 0.082872 -0.006500 0.000534 7 N -0.006719 -0.020001 -0.004054 -0.000066 -0.000113 -0.000004 8 N 0.003406 0.000152 -0.000211 0.013090 0.016403 0.010648 9 N -0.000000 0.000000 -0.000000 -0.000015 0.000000 -0.000035 10 C -0.005357 0.407591 -0.016760 -0.001939 -0.002440 0.000091 11 C 0.017572 -0.024789 0.350747 -0.018208 -0.002191 -0.000181 12 C -0.679621 0.040315 0.114673 0.100872 0.019195 -0.006385 13 C -0.408563 -0.018917 -0.026917 -0.029654 -0.171056 -0.005093 14 C -0.363586 -0.000027 0.013141 -0.054321 0.249176 -0.003479 15 C 0.018268 0.000037 -0.002411 -0.049083 -0.040101 0.000088 16 C -0.114445 0.000165 0.004450 -0.000756 0.013605 -0.020650 17 C 0.091686 0.000086 -0.000462 0.011817 0.090764 0.644431 18 C -0.040620 -0.000397 0.000753 -0.054209 0.077907 -0.200247 19 C 0.000063 -0.000005 0.000001 0.002831 -0.000204 0.002859 20 C -0.005503 -0.000301 0.000262 0.004586 -0.003621 -0.064214 21 C 0.002981 -0.000135 0.000019 0.007538 0.011234 0.065161 22 C -0.000329 -0.000028 0.000009 0.011919 -0.000244 -0.015449 23 C 0.000174 0.000024 0.000006 0.008882 -0.000688 0.009569 24 C 0.002722 0.000342 -0.000042 -0.008213 -0.002275 0.009037 25 C -0.005847 0.000146 -0.000002 -0.016913 -0.010998 -0.048602 26 C 1.294605 -0.000075 -0.021122 -0.033906 -0.105699 0.000313 27 C -0.015273 -0.003237 -0.009477 -0.033680 -0.002475 -0.000624 28 C -0.125520 0.000100 0.018735 0.009171 0.010859 -0.000202 29 C -0.678334 -0.000305 0.005422 0.017326 0.016350 0.000021 30 C -1.295721 -0.000641 -0.020040 -0.015569 0.103865 0.000244 31 C 7.955175 -0.001755 -0.018775 -0.020440 -0.018989 0.001953 32 H -0.001755 0.619457 0.001867 0.002135 -0.000249 0.000015 33 H -0.018775 0.001867 0.601559 0.001208 0.004745 -0.000000 34 H -0.020440 0.002135 0.001208 0.581226 0.001561 0.000148 35 H -0.018989 -0.000249 0.004745 0.001561 0.890774 0.008466 36 H 0.001953 0.000015 -0.000000 0.000148 0.008466 0.822580 37 H 0.000011 -0.000019 -0.000002 -0.000567 -0.000580 -0.040007 38 H -0.000005 0.000005 0.000000 0.000105 0.000013 0.001899 39 H -0.000037 0.000001 0.000002 0.000885 0.000026 -0.000267 40 H 0.002860 -0.000104 -0.000099 -0.030745 -0.002556 -0.001134 41 H 0.021793 -0.000226 -0.002542 -0.033767 -0.000925 0.000064 42 H 0.002175 -0.000002 -0.000420 -0.000224 -0.000347 0.000000 43 H 0.000637 -0.000032 -0.000394 0.000158 -0.005930 -0.000003 44 H 0.016463 0.001686 -0.020883 -0.009663 -0.032204 -0.000951 45 H -0.020354 -0.004648 0.018032 0.027126 0.020008 -0.001333 46 H -0.003550 -0.000109 0.000177 0.010757 0.006399 -0.000753 47 H 0.013312 0.000020 -0.000284 -0.000924 -0.036328 0.001163 48 H 0.038999 0.000022 -0.000450 -0.004783 -0.016339 -0.000438 37 38 39 40 41 42 1 S 0.010520 0.000539 0.000190 0.004189 0.000153 0.000036 2 F 0.000001 -0.000000 0.000000 0.000038 -0.001613 -0.001610 3 F 0.000000 0.000000 -0.000000 -0.000013 -0.022203 -0.012890 4 O -0.000065 0.000024 -0.000118 0.001141 -0.000982 -0.000390 5 N 0.000145 0.000004 -0.000046 0.003563 0.012919 -0.000006 6 N -0.000131 0.000004 0.000254 -0.007101 -0.014309 -0.000150 7 N -0.000004 0.000000 -0.000001 0.000031 0.000877 -0.000011 8 N 0.006475 -0.000404 0.000239 -0.011807 -0.000546 0.000019 9 N 0.000297 -0.001447 -0.001187 0.000074 0.000000 -0.000000 10 C -0.000060 0.000006 -0.000043 0.000687 -0.000782 0.000058 11 C 0.000127 -0.000005 0.000053 -0.000564 0.000149 0.002039 12 C 0.000252 0.000005 -0.000095 -0.008700 -0.034365 -0.004798 13 C 0.005851 -0.000535 -0.001253 0.051449 0.026464 0.008647 14 C -0.002997 0.000187 0.000483 -0.014133 -0.020926 -0.004774 15 C -0.000729 0.000086 -0.000163 0.010461 0.017022 0.001683 16 C 0.013175 -0.000943 0.000778 0.002762 -0.000037 -0.000244 17 C -0.035824 0.008614 -0.000293 0.016278 0.002107 0.000017 18 C 0.003347 -0.005693 -0.003987 -0.001277 0.001196 -0.000017 19 C 0.008124 -0.070192 -0.054453 -0.011531 0.000008 -0.000000 20 C -0.044256 0.023211 0.017970 -0.048127 -0.001753 0.000001 21 C 0.394822 -0.009987 0.001897 -0.007771 -0.000099 0.000000 22 C -0.005997 0.395537 0.016785 -0.022074 -0.000167 0.000000 23 C -0.009243 -0.015035 -0.015290 -0.020743 -0.000133 -0.000000 24 C -0.001659 0.009182 0.396468 0.047475 0.000542 -0.000001 25 C 0.018049 -0.000548 -0.029747 0.399507 0.000779 -0.000006 26 C 0.000708 -0.000040 -0.000192 0.009066 -0.030414 -0.009703 27 C 0.000137 -0.000004 0.000005 -0.000311 0.455509 0.000093 28 C 0.000006 0.000001 0.000009 -0.000823 -0.065536 -0.063017 29 C 0.000001 0.000000 0.000002 -0.000056 -0.042129 0.403944 30 C 0.000000 -0.000000 -0.000006 0.000388 0.038994 -0.027726 31 C 0.000011 -0.000005 -0.000037 0.002860 0.021793 0.002175 32 H -0.000019 0.000005 0.000001 -0.000104 -0.000226 -0.000002 33 H -0.000002 0.000000 0.000002 -0.000099 -0.002542 -0.000420 34 H -0.000567 0.000105 0.000885 -0.030745 -0.033767 -0.000224 35 H -0.000580 0.000013 0.000026 -0.002556 -0.000925 -0.000347 36 H -0.040007 0.001899 -0.000267 -0.001134 0.000064 0.000000 37 H 0.680277 -0.013290 0.001940 -0.002107 0.000005 0.000000 38 H -0.013290 0.613258 -0.000775 0.002089 -0.000001 0.000000 39 H 0.001940 -0.000775 0.607524 -0.013754 -0.000020 -0.000000 40 H -0.002107 0.002089 -0.013754 0.685722 0.001440 0.000006 41 H 0.000005 -0.000001 -0.000020 0.001440 0.664820 0.002027 42 H 0.000000 0.000000 -0.000000 0.000006 0.002027 0.634512 43 H -0.000000 0.000000 -0.000000 -0.000000 0.001624 0.004376 44 H 0.000215 -0.000008 -0.000008 0.001046 0.001484 -0.000009 45 H 0.000797 -0.000173 -0.000014 -0.004427 -0.005943 -0.000258 46 H 0.000413 -0.000042 0.000220 -0.006549 -0.001907 -0.000190 47 H -0.000358 0.000033 -0.000035 0.001805 0.000104 0.000100 48 H 0.000017 0.000000 -0.000018 0.000958 -0.000123 -0.000526 43 44 45 46 47 48 1 S 0.000924 0.003476 -0.074918 -0.011601 0.008460 0.006358 2 F -0.023290 0.001094 -0.002271 -0.001378 0.000982 0.002950 3 F -0.001593 -0.000129 0.000049 0.000758 -0.000198 -0.001198 4 O 0.000149 0.000742 0.000684 -0.013513 0.001033 0.002676 5 N -0.001567 0.023590 -0.085987 -0.001494 -0.000105 0.000619 6 N 0.000223 -0.020845 0.043301 0.001062 0.000416 -0.001798 7 N 0.000150 -0.004075 0.003332 -0.000072 0.000046 0.000212 8 N -0.000084 0.013283 -0.035568 -0.008360 0.010258 0.004668 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000127 0.003644 -0.027612 -0.001194 0.000330 0.000680 11 C 0.000679 0.040109 0.019578 0.003770 -0.000674 -0.006937 12 C 0.005938 0.408956 0.225718 -0.007632 -0.024200 0.017745 13 C 0.011939 -0.114398 -0.056801 -0.009832 -0.012487 -0.000678 14 C -0.001533 0.020399 0.075899 0.026970 -0.076997 -0.108181 15 C 0.003874 0.006959 -0.077548 0.301832 0.506792 0.483908 16 C -0.002607 -0.014748 0.199835 0.035827 0.008791 -0.064242 17 C -0.000033 -0.008748 0.052296 -0.002374 0.012169 -0.012243 18 C -0.000509 0.002663 -0.086595 -0.019387 -0.037627 0.005475 19 C 0.000000 0.000042 0.001598 0.000159 -0.000036 -0.000018 20 C -0.000013 -0.000541 0.001330 -0.001838 -0.003096 0.002021 21 C -0.000012 -0.000956 0.001069 0.002374 -0.002153 -0.000009 22 C -0.000000 -0.000160 -0.001736 0.000509 -0.000221 0.000082 23 C 0.000001 -0.000052 0.004807 0.001248 -0.000366 -0.000160 24 C 0.000006 0.000306 0.007232 0.000649 0.001430 -0.001318 25 C 0.000024 0.000096 -0.003735 0.006056 0.001492 -0.001412 26 C -0.006414 0.020651 -0.070387 0.030584 0.015501 0.006144 27 C 0.005725 -0.013909 0.015284 0.012375 -0.006131 0.022365 28 C -0.013776 -0.003902 0.003105 -0.006570 -0.008436 -0.000732 29 C -0.104729 0.007427 -0.001066 -0.001932 0.002697 0.006317 30 C 0.394927 0.023794 -0.003522 0.002024 0.003630 0.011920 31 C 0.000637 0.016463 -0.020354 -0.003550 0.013312 0.038999 32 H -0.000032 0.001686 -0.004648 -0.000109 0.000020 0.000022 33 H -0.000394 -0.020883 0.018032 0.000177 -0.000284 -0.000450 34 H 0.000158 -0.009663 0.027126 0.010757 -0.000924 -0.004783 35 H -0.005930 -0.032204 0.020008 0.006399 -0.036328 -0.016339 36 H -0.000003 -0.000951 -0.001333 -0.000753 0.001163 -0.000438 37 H -0.000000 0.000215 0.000797 0.000413 -0.000358 0.000017 38 H 0.000000 -0.000008 -0.000173 -0.000042 0.000033 0.000000 39 H -0.000000 -0.000008 -0.000014 0.000220 -0.000035 -0.000018 40 H -0.000000 0.001046 -0.004427 -0.006549 0.001805 0.000958 41 H 0.001624 0.001484 -0.005943 -0.001907 0.000104 -0.000123 42 H 0.004376 -0.000009 -0.000258 -0.000190 0.000100 -0.000526 43 H 0.663729 -0.002503 0.000724 0.000304 0.000203 -0.001674 44 H -0.002503 0.732310 -0.106550 -0.003483 0.001803 0.003544 45 H 0.000724 -0.106550 0.816839 0.010124 -0.006017 -0.006402 46 H 0.000304 -0.003483 0.010124 0.653969 -0.022908 -0.035154 47 H 0.000203 0.001803 -0.006017 -0.022908 0.609998 -0.003976 48 H -0.001674 0.003544 -0.006402 -0.035154 -0.003976 0.618944 Mulliken charges: 1 1 S -0.684333 2 F -0.320792 3 F -0.334264 4 O -0.539043 5 N 0.345947 6 N -0.369964 7 N -0.446398 8 N -0.167436 9 N -0.290907 10 C 0.321592 11 C 0.252126 12 C -0.394353 13 C 0.038812 14 C -0.028229 15 C -0.338314 16 C 1.055815 17 C 0.675653 18 C -0.233938 19 C -0.668479 20 C 0.688431 21 C -0.134444 22 C -0.290744 23 C 0.902568 24 C -0.443387 25 C -0.025688 26 C 0.428987 27 C -0.233982 28 C -0.036873 29 C 0.108134 30 C -0.264816 31 C 0.194090 32 H 0.017227 33 H 0.043503 34 H 0.499232 35 H 0.068733 36 H 0.025542 37 H 0.012184 38 H 0.064325 39 H 0.076069 40 H -0.026528 41 H 0.031367 42 H 0.067585 43 H 0.070508 44 H 0.022947 45 H 0.135106 46 H 0.053261 47 H 0.040986 48 H 0.032182 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.684333 2 F -0.320792 3 F -0.334264 4 O -0.039811 5 N 0.345947 6 N -0.369964 7 N -0.446398 8 N -0.167436 9 N -0.290907 10 C 0.338819 11 C 0.295630 12 C -0.236300 13 C 0.038812 14 C 0.040504 15 C -0.211885 16 C 1.055815 17 C 0.701194 18 C -0.233938 19 C -0.668479 20 C 0.688431 21 C -0.122261 22 C -0.226419 23 C 0.902568 24 C -0.367318 25 C -0.052216 26 C 0.428987 27 C -0.202615 28 C -0.036873 29 C 0.175720 30 C -0.194308 31 C 0.194090 Electronic spatial extent (au): = 100268.2337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6567 Y= 0.8673 Z= -3.1159 Tot= 12.0971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.6077 YY= -200.3837 ZZ= -237.3178 XY= -93.7206 XZ= -87.1411 YZ= -2.9450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8287 YY= 14.0527 ZZ= -22.8814 XY= -93.7206 XZ= -87.1411 YZ= -2.9450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -309.2614 YYY= -5258.8256 ZZZ= -3986.1296 XYY= -974.9789 XXY= -1708.7784 XXZ= -1231.0110 XZZ= -985.3949 YZZ= -1545.4096 YYZ= -1196.2299 XYZ= -526.6726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4149.6762 YYYY= -97163.7769 ZZZZ= -60341.2811 XXXY= -2221.7642 XXXZ= -2835.0922 YYYX= -11496.9328 YYYZ= -27523.7065 ZZZX= -12315.6775 ZZZY= -23899.9424 XXYY= -16462.8713 XXZZ= -11079.2025 YYZZ= -21790.0754 XXYZ= -8470.0174 YYXZ= -4686.3230 ZZXY= -5144.0750 N-N= 3.100885376088D+03 E-N=-1.040987815569D+04 KE= 1.789614664349D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\08-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=tetrahydrofuran)\\Isavuconazole_GALJUC_2 113413_opt_tetrahydrofuran_UV\\0,1\S,0,-2.936723,8.071303,6.759352\F,0 ,-1.995995,10.80392,2.728366\F,0,2.420296,9.280837,-0.060398\O,0,1.111 863,8.452915,4.486846\N,0,1.110054,11.294309,5.057955\N,0,2.117204,11. 108426,5.953431\N,0,2.633227,12.784323,4.527513\N,0,-0.481536,7.3749,6 .519745\N,0,3.72582,4.039044,11.960377\C,0,3.003089,12.020485,5.592748 \C,0,1.440107,12.299603,4.221038\C,0,-0.096012,10.479542,5.098651\C,0, -0.039047,9.219096,4.17742\C,0,-1.341951,8.362888,4.404276\C,0,-1.4006 07,7.129902,3.479451\C,0,-1.452432,7.922154,5.845087\C,0,-2.153579,7.3 42118,8.112021\C,0,-0.849823,7.041626,7.812032\C,0,2.956004,4.547642,1 1.262825\C,0,0.130256,6.406983,8.710764\C,0,-0.117743,6.283886,10.0882 18\C,0,0.801922,5.674912,10.927032\C,0,2.004223,5.175135,10.401808\C,0 ,2.266923,5.29678,9.029608\C,0,1.338094,5.906719,8.198854\C,0,0.085512 ,9.639162,2.708471\C,0,1.207071,9.267402,1.959865\C,0,1.315267,9.66008 ,0.636906\C,0,0.352264,10.418719,-0.005766\C,0,-0.770116,10.797383,0.7 25919\C,0,-0.877376,10.405785,2.049508\H,0,3.939207,12.14262,6.116317\ H,0,0.795049,12.64419,3.428201\H,0,0.935105,7.987771,5.326196\H,0,-2.1 98987,9.000655,4.183686\H,0,-2.69683,7.168375,9.026785\H,0,-1.031404,6 .676281,10.516461\H,0,0.598435,5.589435,11.98696\H,0,3.193128,4.912846 ,8.620711\H,0,1.543806,5.992709,7.140565\H,0,1.984694,8.673406,2.41751 \H,0,0.474254,10.704651,-1.042295\H,0,-1.558466,11.390248,0.280068\H,0 ,-0.944713,11.107876,4.831738\H,0,-0.215555,10.163831,6.133422\H,0,-0. 539604,6.480147,3.642311\H,0,-2.308155,6.557131,3.680003\H,0,-1.415578 ,7.432857,2.431399\\Version=ES64L-G16RevA.03\HF=-1795.8692632\RMSD=9.7 62e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 1 days 5 hours 54 minutes 57.2 seconds. Elapsed time: 0 days 7 hours 29 minutes 24.9 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 12:26:15 2024.