Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69152.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= 69154. 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 3-Sep-2025 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=4000mb ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=d mso) ---------------------------------------------------------------------- 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=21,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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; ---------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso_UV ---------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75077 -1.70038 2.56094 F -3.56433 -1.13784 1.72745 F -6.99853 -1.09328 -1.44488 O -0.86495 0.29787 -1.24921 N -2.1368 2.03187 0.74367 N 1.55126 -1.01958 0.22654 N -1.83482 2.74051 -0.36446 N -3.51675 3.72959 0.76131 N 8.66083 0.90847 -1.6784 C -1.55516 -0.20647 -0.13487 C -0.88391 -1.55962 0.2548 C -1.43496 0.79872 1.03332 C -3.03002 -0.45041 -0.47632 C -0.80137 -2.50365 -0.94584 C 0.47993 -1.38114 0.86487 C -3.96234 -0.89984 0.45927 C -3.50785 -0.23113 -1.76982 C 2.65118 -0.96502 1.05242 C -5.2969 -1.12344 0.16581 C -4.83885 -0.44159 -2.11552 C -3.14108 2.63203 1.39864 C 2.4023 -1.30341 2.35955 C -5.71228 -0.88474 -1.13532 C 3.94818 -0.56656 0.4877 C -2.69224 3.74632 -0.31078 C 5.1104 -0.51482 1.2718 C 4.03509 -0.22719 -0.87021 C 6.32273 -0.13652 0.72077 C 5.24256 0.15262 -1.43309 C 6.39581 0.20012 -0.63867 C 7.64441 0.59063 -1.21185 H -1.52497 -2.01202 1.01764 H -0.37792 1.03 1.1881 H -1.85131 0.39171 1.95472 H -0.14665 -2.08576 -1.71201 H -1.79239 -2.66435 -1.3779 H -0.40089 -3.47158 -0.6337 H -1.06727 1.25164 -1.30475 H -2.80181 0.1074 -2.51969 H -5.98389 -1.47126 0.92799 H -5.19733 -0.26824 -3.12387 H -3.55369 2.24553 2.32026 H 3.08489 -1.34321 3.19634 H -2.71372 4.51466 -1.07155 H 5.07484 -0.77292 2.32495 H 3.13752 -0.26578 -1.47691 H 7.21521 -0.10035 1.33619 H 5.29871 0.41325 -2.48466 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700381 2.560938 2 9 0 -3.564325 -1.137839 1.727454 3 9 0 -6.998528 -1.093278 -1.444880 4 8 0 -0.864948 0.297870 -1.249205 5 7 0 -2.136801 2.031868 0.743672 6 7 0 1.551258 -1.019578 0.226540 7 7 0 -1.834824 2.740510 -0.364462 8 7 0 -3.516751 3.729587 0.761310 9 7 0 8.660826 0.908474 -1.678402 10 6 0 -1.555156 -0.206466 -0.134868 11 6 0 -0.883906 -1.559616 0.254801 12 6 0 -1.434961 0.798717 1.033320 13 6 0 -3.030023 -0.450409 -0.476319 14 6 0 -0.801367 -2.503654 -0.945838 15 6 0 0.479929 -1.381143 0.864866 16 6 0 -3.962343 -0.899844 0.459273 17 6 0 -3.507851 -0.231133 -1.769819 18 6 0 2.651183 -0.965022 1.052422 19 6 0 -5.296905 -1.123441 0.165807 20 6 0 -4.838854 -0.441589 -2.115523 21 6 0 -3.141084 2.632026 1.398641 22 6 0 2.402299 -1.303406 2.359545 23 6 0 -5.712279 -0.884738 -1.135317 24 6 0 3.948176 -0.566562 0.487698 25 6 0 -2.692240 3.746320 -0.310775 26 6 0 5.110398 -0.514824 1.271802 27 6 0 4.035092 -0.227190 -0.870209 28 6 0 6.322727 -0.136520 0.720768 29 6 0 5.242556 0.152616 -1.433093 30 6 0 6.395805 0.200120 -0.638672 31 6 0 7.644407 0.590632 -1.211846 32 1 0 -1.524970 -2.012025 1.017638 33 1 0 -0.377921 1.030004 1.188095 34 1 0 -1.851313 0.391708 1.954717 35 1 0 -0.146654 -2.085763 -1.712005 36 1 0 -1.792393 -2.664354 -1.377898 37 1 0 -0.400893 -3.471583 -0.633699 38 1 0 -1.067268 1.251640 -1.304748 39 1 0 -2.801805 0.107395 -2.519689 40 1 0 -5.983891 -1.471256 0.927990 41 1 0 -5.197335 -0.268238 -3.123870 42 1 0 -3.553694 2.245533 2.320260 43 1 0 3.084894 -1.343213 3.196337 44 1 0 -2.713718 4.514658 -1.071546 45 1 0 5.074839 -0.772915 2.324946 46 1 0 3.137524 -0.265780 -1.476912 47 1 0 7.215211 -0.100348 1.336188 48 1 0 5.298708 0.413248 -2.484660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430707 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595730 4.267130 6.292407 0.000000 5 N 5.056697 3.612851 6.180023 2.931880 0.000000 6 N 2.560018 5.332534 8.711941 3.122746 4.814616 7 N 5.913101 4.733802 6.521432 2.773070 1.349565 8 N 7.136871 4.962614 6.344294 4.780263 2.187881 9 N 9.345970 12.854632 15.788506 9.554968 11.122824 10 C 3.849212 2.893520 5.668586 1.404453 2.473920 11 C 2.830236 3.087272 6.363567 2.390115 3.835036 12 C 3.654657 2.960787 6.377648 2.405345 1.448149 13 C 5.008167 2.369526 4.135266 2.417607 2.906531 14 C 3.918143 4.079936 6.375187 2.818619 5.020835 15 C 1.746976 4.142372 7.832312 3.016136 4.302396 16 C 5.222189 1.350312 3.589099 3.734605 3.465317 17 C 6.248998 3.613340 3.610222 2.745145 3.649464 18 C 2.535341 6.254444 9.968445 4.388116 5.656984 19 C 6.530226 2.332548 2.343234 4.864630 4.502906 20 C 7.395790 4.108243 2.353434 4.133913 4.646943 21 C 5.938618 3.807773 6.069874 4.200020 1.340805 22 C 1.710470 6.002296 10.143636 5.124653 5.859908 23 C 7.489896 3.587928 1.339311 4.990807 4.982091 24 C 3.975839 7.635511 11.128460 5.189435 6.621503 25 C 7.054614 5.363760 6.576627 4.013908 2.087993 26 C 4.698276 8.708995 12.423408 6.536108 7.699770 27 C 4.972912 8.082591 11.082469 4.942643 6.767586 28 C 6.072777 9.988486 13.530013 7.465398 8.733043 29 C 6.289837 9.445395 12.304330 6.111998 7.919899 30 C 6.761351 10.324383 13.480764 7.287032 8.835810 31 C 8.185653 11.715919 14.741282 8.514472 10.078355 32 H 2.767287 2.329594 6.071897 3.303002 4.099081 33 H 3.257858 3.891481 7.434603 2.591071 2.072415 34 H 3.393400 2.307720 6.344783 3.353631 2.058703 35 H 4.383141 4.940538 6.928532 2.532160 5.190946 36 H 4.786579 3.887570 5.438438 3.106684 5.164705 37 H 3.830037 4.585707 7.059967 3.847463 5.932832 38 H 5.192611 4.597733 6.379508 0.976573 2.438992 39 H 6.457677 4.491132 4.495477 2.324183 3.846473 40 H 6.933588 2.569943 2.608231 5.837256 5.206338 41 H 8.351526 5.192136 2.596920 4.754411 5.441988 42 H 5.844360 3.434929 6.098428 4.874816 2.130462 43 H 2.445291 6.812629 11.103097 6.169056 6.683774 44 H 7.989012 6.364641 7.067384 4.607691 3.129232 45 H 4.428711 8.667486 12.652289 7.014428 7.897784 46 H 4.904989 7.479521 10.169824 4.048374 6.166740 47 H 6.771200 10.836414 14.517253 8.493044 9.610283 48 H 7.114018 9.934844 12.432730 6.287314 8.266127 6 7 8 9 10 6 N 0.000000 7 N 5.094418 0.000000 8 N 6.966008 2.252668 0.000000 9 N 7.608689 10.735058 12.735943 0.000000 10 C 3.231343 2.969107 4.488151 10.391914 0.000000 11 C 2.494487 4.447338 5.929932 10.046425 1.559947 12 C 3.588119 2.425746 3.605251 10.454205 1.545802 13 C 4.669700 3.409249 4.386456 11.830787 1.533405 14 C 3.018575 5.376550 7.010061 10.085255 2.550087 15 C 1.298436 4.884399 6.488739 8.867786 2.553606 16 C 5.519809 4.296167 4.660623 12.929968 2.574554 17 C 5.495605 3.688456 4.700425 12.222265 2.546898 18 C 1.376551 5.988555 7.756772 6.861720 4.436029 19 C 6.849220 5.215104 5.203408 14.224909 3.864186 20 C 6.830290 4.713403 5.236682 13.574060 3.841998 21 C 6.060207 2.196956 1.323615 12.317626 3.594976 22 C 2.313988 6.459619 7.932246 7.769594 4.804875 23 C 7.391333 5.363888 5.450645 14.494713 4.329275 24 C 2.453292 6.716099 8.617244 5.392290 5.550128 25 C 6.403887 1.322762 1.352577 11.782015 4.116846 26 C 3.743638 7.842874 9.628257 4.830633 6.819341 27 C 2.828457 6.596888 8.680338 4.831182 5.638442 28 C 4.877599 8.717836 10.571838 3.509236 7.924522 29 C 4.213562 7.611076 9.712651 3.509426 6.929879 30 C 5.070098 8.618122 10.614888 2.590970 7.977275 31 C 6.464379 9.756836 11.760860 1.162672 9.296623 32 H 3.327757 4.959113 6.082681 10.933818 2.142248 33 H 2.974409 2.731086 4.161988 9.483170 2.159854 34 H 4.068884 3.300869 3.916547 11.134256 2.193601 35 H 2.788837 5.287599 7.161923 9.302596 2.828957 36 H 4.057032 5.499219 6.959318 11.051027 2.764529 37 H 3.250113 6.381124 7.969408 10.118847 3.498878 38 H 3.789453 1.920941 4.050776 9.741314 1.932027 39 H 5.268871 3.537421 4.939269 11.521345 2.709246 40 H 7.581195 6.051790 5.758761 15.064001 4.726844 41 H 7.571873 5.288986 5.822507 13.982942 4.712050 42 H 6.411330 3.226027 2.152697 12.921746 4.004261 43 H 3.358046 7.318450 8.674351 7.741072 5.824018 44 H 7.106533 2.102385 2.149549 11.947932 4.950621 45 H 4.108500 8.204908 9.825116 5.631444 7.094250 46 H 2.446671 5.916043 8.077869 5.650339 4.881173 47 H 5.844370 9.636691 11.409378 3.492174 8.893515 48 H 4.842208 7.797350 9.962266 3.492726 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.543912 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901815 3.066459 0.000000 15 C 1.504685 2.906367 3.871021 2.486041 0.000000 16 C 3.154977 3.098758 1.395186 3.812914 4.486640 17 C 3.570580 3.635251 1.396261 3.628822 4.915941 18 C 3.672410 4.450586 5.905758 4.275574 2.218711 19 C 4.435395 4.400214 2.450317 4.832246 5.824681 20 C 4.744474 4.800006 2.441093 4.682048 6.168868 21 C 4.896232 2.530877 3.609600 6.111143 5.431591 22 C 3.910848 4.571910 6.187071 4.757061 2.436312 23 C 5.069623 5.082564 2.795964 5.174345 6.526147 24 C 4.938564 5.580309 7.045430 5.325928 3.582532 25 C 5.634084 3.475012 4.213554 6.560555 6.142936 26 C 6.169081 6.680119 8.326255 6.619844 4.728356 27 C 5.218960 5.881954 7.079606 5.345965 4.120834 28 C 7.360563 7.820107 9.434271 7.689838 5.975629 29 C 6.581357 7.147718 8.349528 6.619833 5.505965 30 C 7.542490 8.029618 9.449644 7.694415 6.305443 31 C 8.916655 9.355159 10.750266 8.998692 7.715593 32 H 1.094330 2.812227 2.633579 2.149544 2.107361 33 H 2.798784 1.093061 3.463458 4.149664 2.579537 34 H 2.762835 1.089944 2.829921 4.230689 3.124974 35 H 2.165340 4.185304 3.537671 1.091006 2.743968 36 H 2.170599 4.234925 2.691863 1.092993 3.440940 37 H 2.162950 4.699331 4.008065 1.093022 2.718728 38 H 3.220089 2.409751 2.726843 3.781766 3.746010 39 H 3.762321 3.869116 2.130397 3.646414 4.943757 40 H 5.144982 5.084942 3.426302 5.606749 6.464756 41 H 5.629276 5.707546 3.426362 5.391238 7.027083 42 H 5.086556 2.870282 3.919590 6.387290 5.616143 43 H 4.944779 5.449367 7.188721 5.797177 3.496146 44 H 6.481066 4.458015 5.010612 7.275273 6.979222 45 H 6.356968 6.820251 8.581368 6.944299 4.859524 46 H 4.565604 5.323724 6.250913 4.561248 3.713593 47 H 8.300275 8.702041 10.410213 8.674621 6.872162 48 H 7.044257 7.607041 8.610871 6.934494 6.136758 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814495 0.000000 19 C 1.384620 2.782728 7.998955 0.000000 20 C 2.758232 1.391176 8.149264 2.424706 0.000000 21 C 3.745796 4.286180 6.827077 4.502330 4.967784 22 C 6.654515 7.289121 1.372959 8.007660 8.555890 23 C 2.367535 2.385224 8.645238 1.386520 1.385661 24 C 7.917588 7.797515 1.469651 9.267430 9.165385 25 C 4.877804 4.314413 7.253083 5.543102 5.040203 26 C 9.117186 9.143640 2.509690 10.483587 10.510326 27 C 8.135045 7.596401 2.481151 9.432007 8.963464 28 C 10.316671 10.141609 3.778445 11.674667 11.520352 29 C 9.456156 8.765288 3.760600 10.736156 10.121937 30 C 10.474093 9.977368 4.270778 11.794849 11.349469 31 C 11.820778 11.196405 5.699057 13.126825 12.558420 32 H 2.736696 3.856593 4.305541 3.967706 4.823359 33 H 4.135647 4.487336 3.629601 5.466151 5.742769 34 H 2.891523 4.123617 4.788248 4.167491 5.117288 35 H 4.547564 3.839354 4.089744 5.565728 4.988274 36 H 3.346248 3.002826 5.342242 4.127837 3.842616 37 H 4.526848 4.630818 4.294301 5.488526 5.574241 38 H 4.015235 2.893329 4.929170 5.068863 4.212985 39 H 3.351954 1.084162 6.606446 3.866829 2.148093 40 H 2.152409 3.866116 8.650795 1.083443 3.410908 41 H 3.842271 2.165453 8.917744 3.400480 1.084123 42 H 3.677453 4.781707 7.100393 4.362389 5.343073 43 H 7.573087 8.328488 2.219798 8.915546 9.581992 44 H 5.763619 4.862177 7.957405 6.323927 5.492766 45 H 9.228624 9.524872 2.744145 10.599897 10.867790 46 H 7.386404 6.651917 2.668894 8.635607 8.003833 47 H 11.240369 11.164607 4.653873 12.608313 12.543175 48 H 9.806019 8.858990 4.628171 11.029660 10.180234 21 22 23 24 25 21 C 0.000000 22 C 6.865862 0.000000 23 C 5.039803 8.845096 0.000000 24 C 7.830606 2.537023 9.801010 0.000000 25 C 2.089310 7.654062 5.589920 7.958243 0.000000 26 C 8.832084 3.023053 11.093304 1.402945 9.030119 27 C 8.051105 3.775654 9.773121 1.402369 7.833182 28 C 9.883728 4.406469 12.200256 2.424407 9.869658 29 C 9.189756 4.956931 11.007869 2.425299 8.782670 30 C 10.050724 5.215169 12.166728 2.801321 9.760923 31 C 11.283118 6.619812 13.438141 4.229618 10.845117 32 H 4.931957 4.210261 4.841441 5.685554 6.023764 33 H 3.200918 3.814016 6.125345 4.664193 3.870537 34 H 2.644193 4.596794 5.107317 6.058424 4.134372 35 H 6.395331 4.866905 5.722867 4.890225 6.515876 36 H 6.130235 5.780666 4.311773 6.390251 6.560885 37 H 6.992360 4.638791 5.929098 5.348933 7.579754 38 H 3.676206 5.656253 5.115559 5.627913 3.138781 39 H 4.673562 7.271862 3.372191 7.420299 4.258296 40 H 5.013979 8.509154 2.162178 9.982900 6.292265 41 H 5.752635 9.428354 2.144664 9.837316 5.505060 42 H 1.081206 6.933279 5.138005 8.218529 3.149097 43 H 7.602436 1.080621 9.816500 2.947061 8.460405 44 H 3.135087 8.473245 6.176481 8.522375 1.081470 45 H 8.941647 2.724901 11.329071 2.165048 9.364722 46 H 7.489126 4.041735 8.877996 2.146467 7.172375 47 H 10.710864 5.065445 13.184976 3.407464 10.754856 48 H 9.551602 5.899357 11.169034 3.408647 8.926948 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385302 2.426826 0.000000 30 C 2.411084 2.410222 1.402407 1.401194 0.000000 31 C 3.716415 3.716545 2.451649 2.451468 1.428298 32 H 6.806932 6.137091 8.074156 7.516060 8.389018 33 H 5.702205 5.029099 6.817467 6.263401 7.064641 34 H 7.053623 6.558430 8.283513 7.864947 8.647388 35 H 6.245602 4.652947 7.181283 5.842236 7.012922 36 H 7.699994 6.336963 8.754971 7.578184 8.706219 37 H 6.538171 5.500908 7.626552 6.754433 7.725059 38 H 6.922612 5.330088 7.787280 6.406107 7.566162 39 H 8.795767 7.041015 9.685925 8.117541 9.388443 40 H 11.140746 10.254815 12.380521 11.586405 12.589869 41 H 11.208572 9.503598 12.145387 10.584289 11.865769 42 H 9.153432 8.595529 10.284758 9.789891 10.579770 43 H 2.914229 4.322636 4.250660 5.322089 5.296348 44 H 9.591859 8.250582 10.320038 9.080772 10.088906 45 H 1.084891 3.404101 2.129697 3.873964 3.387444 46 H 3.392592 1.084069 3.871953 2.146657 3.396484 47 H 2.146200 3.872652 1.084702 3.409439 2.159115 48 H 3.873988 2.147868 3.409638 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.385136 3.255567 0.000000 34 H 10.011763 2.600490 1.779330 0.000000 35 H 8.253113 3.058781 4.262871 4.742212 0.000000 36 H 9.983772 2.497127 4.715223 4.522091 1.776190 37 H 9.031207 2.474020 4.856310 4.871204 1.774226 38 H 8.737210 4.031684 2.595879 3.460971 3.485921 39 H 10.538848 4.316820 4.524830 4.583075 3.537248 40 H 13.948505 4.492488 6.144173 4.647903 6.435878 41 H 13.011681 5.803374 6.595849 6.117470 5.550328 42 H 11.857990 4.892785 3.583970 2.543303 6.828412 43 H 6.630309 5.142459 4.653631 5.377519 5.923352 44 H 11.077383 6.955243 4.764949 5.186591 7.110947 45 H 4.579393 6.841193 5.854531 7.033136 6.729378 46 H 4.595182 5.568752 4.597790 6.090719 3.762105 47 H 2.674722 8.952472 7.678234 9.100910 8.211602 48 H 2.674663 8.044291 6.789229 8.416135 6.041028 36 37 38 39 40 36 H 0.000000 37 H 1.772491 0.000000 38 H 3.983236 4.816970 0.000000 39 H 3.163098 4.704298 2.407072 0.000000 40 H 4.930442 6.132703 6.047517 4.950182 0.000000 41 H 4.514800 6.282374 4.762005 2.498940 4.299243 42 H 6.394180 7.165992 4.506753 5.344350 4.653901 43 H 6.815935 5.599093 6.650825 8.332493 9.349046 44 H 7.244371 8.325918 3.662304 4.639919 7.107977 45 H 8.027918 6.783806 7.416130 9.289077 11.168468 46 H 5.483342 4.848564 4.473531 6.041711 9.509834 47 H 9.750760 8.558663 8.797833 10.735528 13.276382 48 H 7.808986 7.141668 6.528456 8.106361 11.937109 41 42 43 44 45 41 H 0.000000 42 H 6.217648 0.000000 43 H 10.473581 7.597201 0.000000 44 H 5.766843 4.166394 9.281884 0.000000 45 H 11.638808 9.141260 2.245984 10.007807 0.000000 46 H 8.496020 8.093059 4.796133 7.566633 4.297034 47 H 13.190588 11.065300 4.697274 11.210669 2.451771 48 H 10.537549 10.237653 6.345065 9.111390 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479385 4.305304 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): 0.2760485 0.0623124 0.0596321 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 3094.3366939167 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.15D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.04D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2449 946. Error on total polarization charges = 0.02116 SCF Done: E(RPBE1PBE) = -1794.14483287 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0033 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 0.12487401D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2449 946. 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 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 15 New state 10 was old state 18 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 9 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 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 Iteration 8 Dimension 142 NMult 138 NNew 4 Iteration 9 Dimension 144 NMult 142 NNew 2 Convergence on energies, max DE= 6.89D-06. *********************************************************************** 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 -2.3956 -0.6974 1.1662 7.5855 0.7591 2 -0.6249 0.0226 -0.2835 0.4714 0.0532 3 0.8063 0.1491 -0.1403 0.6920 0.0828 4 -0.6730 0.0230 -0.0599 0.4571 0.0555 5 -0.4509 -0.0501 0.0863 0.2132 0.0263 6 0.2991 0.1512 -0.4153 0.2848 0.0368 7 0.7023 0.0813 -0.0004 0.4998 0.0647 8 -0.3280 -0.2740 0.7874 0.8026 0.1059 9 0.5323 -0.0640 0.1442 0.3083 0.0413 10 0.2814 -0.0737 0.1634 0.1113 0.0150 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3594 0.1045 -0.1752 0.1708 0.7584 2 0.1053 -0.0041 0.0483 0.0134 0.0529 3 -0.1447 -0.0269 0.0249 0.0223 0.0828 4 0.1229 -0.0044 0.0120 0.0153 0.0559 5 0.0838 0.0087 -0.0160 0.0073 0.0264 6 -0.0579 -0.0295 0.0814 0.0108 0.0373 7 -0.1368 -0.0158 -0.0010 0.0190 0.0651 8 0.0652 0.0539 -0.1561 0.0315 0.1062 9 -0.1066 0.0106 -0.0290 0.0123 0.0408 10 -0.0578 0.0179 -0.0319 0.0047 0.0154 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1363 1.6057 1.2192 2 -0.2103 0.4661 0.3315 3 0.1170 -0.5200 -0.4668 4 -0.2307 0.9657 0.4621 5 0.1556 0.4112 0.2427 6 0.0456 -0.6249 -0.3656 7 0.0932 -0.7484 -0.4077 8 -0.0753 1.9703 0.6361 9 -0.0462 0.1847 -0.0615 10 0.3396 0.3462 -0.2733 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.4368 -0.3176 -0.5181 0.6345 -1.2165 0.3043 2 0.5422 -0.0454 0.2074 -0.0368 0.0555 -0.1658 3 -1.4159 0.0959 -0.0400 -0.1622 0.4576 0.0146 4 -0.4387 -0.0701 0.5001 0.0274 -0.7746 -0.3214 5 0.8392 -0.0103 0.0187 0.0776 -0.2714 -0.0907 6 -1.5494 0.1281 -0.1126 -0.2098 0.2245 -0.0412 7 -0.7290 0.0201 0.0807 -0.1658 0.8018 0.0325 8 0.9547 -0.1207 -0.0318 0.3455 -1.3839 0.1209 9 -1.0983 -0.0182 -0.0542 -0.0458 -0.2943 0.0433 10 -0.5590 0.1074 -0.0865 -0.0319 -0.3025 -0.0056 <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 -70.0078 131.7504 -46.4147 5.1093 89.78 2 26.2494 -45.5989 -14.2281 -11.1925 96.53 3 20.9027 -52.4796 -25.8850 -19.1540 97.93 4 -3.2545 -121.5424 20.0275 -34.9231 101.50 5 1.5244 5.3503 41.6887 16.1878 72.81 6 -39.7612 -23.6055 12.3585 -17.0027 100.66 7 45.5309 -30.8946 -16.6507 -0.6715 90.27 8 49.5807 -75.7532 33.6730 2.5002 89.67 9 14.4253 1.3344 14.7196 10.1598 67.02 10 37.3963 -20.3023 -33.5432 -5.4831 97.09 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) 1 230.8974 791.8884 -1005.4645 5.7738 2 -92.9588 -7.4477 66.4576 -11.3163 3 -66.7157 54.8497 -46.3144 -19.3935 4 -109.7965 -15.6909 19.5699 -35.3058 5 49.6184 14.5663 -14.8109 16.4579 6 -9.6488 66.8340 -107.3509 -16.7219 7 -46.3026 43.0166 -0.1165 -1.1342 8 -17.4548 381.8286 -354.2015 3.3908 9 17.3875 8.3639 6.2674 10.6729 10 -67.5734 18.0373 31.5766 -5.9865 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8609 -0.0729 -0.2043 1.1381 0.7587 2 -0.0658 -0.0001 -0.0137 0.0796 0.0530 3 -0.1167 -0.0040 -0.0035 0.1242 0.0828 4 -0.0827 -0.0001 -0.0007 0.0835 0.0557 5 -0.0378 -0.0004 -0.0014 0.0396 0.0264 6 -0.0173 -0.0045 -0.0338 0.0556 0.0370 7 -0.0960 -0.0013 0.0000 0.0973 0.0649 8 -0.0214 -0.0148 -0.1229 0.1590 0.1060 9 -0.0567 -0.0007 -0.0042 0.0616 0.0411 10 -0.0163 -0.0013 -0.0052 0.0228 0.0152 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0845 eV 303.55 nm f=0.7591 =0.000 113 -> 114 0.70019 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99472879 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 4.6024 eV 269.39 nm f=0.0532 =0.000 110 -> 114 -0.37538 113 -> 115 0.55329 113 -> 117 -0.16148 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8845 eV 253.83 nm f=0.0828 =0.000 108 -> 114 0.15969 109 -> 114 0.11894 112 -> 114 0.65885 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9568 eV 250.13 nm f=0.0555 =0.000 107 -> 114 0.14153 109 -> 114 -0.11019 110 -> 114 0.38487 113 -> 115 0.38984 113 -> 117 0.32128 113 -> 118 0.14045 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0403 eV 245.99 nm f=0.0263 =0.000 106 -> 114 0.15805 108 -> 114 0.41134 109 -> 114 0.45947 112 -> 114 -0.20069 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2714 eV 235.20 nm f=0.0368 =0.000 107 -> 114 0.11869 111 -> 114 0.46254 111 -> 115 -0.10573 111 -> 117 -0.12552 111 -> 118 0.16232 112 -> 116 -0.30868 113 -> 116 -0.28616 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2837 eV 234.65 nm f=0.0647 =0.000 107 -> 114 0.16074 108 -> 114 0.10881 111 -> 114 0.42033 111 -> 117 0.10667 111 -> 118 -0.18112 112 -> 116 0.32283 113 -> 116 0.26809 113 -> 117 0.15654 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3837 eV 230.30 nm f=0.1059 =0.000 107 -> 114 -0.28922 110 -> 114 0.36591 111 -> 114 0.28372 113 -> 115 0.10640 113 -> 116 0.18012 113 -> 117 -0.33121 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4719 eV 226.58 nm f=0.0413 =0.000 107 -> 114 0.20591 108 -> 114 0.12150 109 -> 114 -0.13507 111 -> 114 -0.10424 111 -> 118 0.10636 112 -> 116 -0.21134 113 -> 116 0.35957 113 -> 118 0.14705 113 -> 120 -0.26185 113 -> 121 -0.25010 113 -> 122 0.14990 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4983 eV 225.50 nm f=0.0150 =0.000 109 -> 114 -0.10308 112 -> 116 -0.16666 113 -> 116 0.31175 113 -> 119 0.21883 113 -> 120 0.36660 113 -> 121 0.28915 113 -> 122 -0.16924 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06850 -24.80305 -24.79815 -19.21307 -14.49099 Alpha occ. eigenvalues -- -14.42807 -14.39530 -14.39480 -14.39238 -10.33316 Alpha occ. eigenvalues -- -10.32940 -10.31938 -10.30537 -10.30373 -10.28634 Alpha occ. eigenvalues -- -10.28407 -10.28056 -10.27955 -10.27928 -10.26847 Alpha occ. eigenvalues -- -10.26615 -10.25902 -10.25680 -10.25614 -10.25540 Alpha occ. eigenvalues -- -10.24922 -10.24910 -10.24880 -10.24471 -10.24293 Alpha occ. eigenvalues -- -10.21622 -8.05160 -5.98796 -5.98444 -5.98210 Alpha occ. eigenvalues -- -1.28418 -1.28125 -1.13772 -1.07791 -1.01265 Alpha occ. eigenvalues -- -0.95439 -0.95170 -0.91524 -0.91425 -0.89051 Alpha occ. eigenvalues -- -0.85929 -0.83870 -0.83223 -0.80514 -0.79775 Alpha occ. eigenvalues -- -0.79725 -0.77727 -0.75899 -0.70320 -0.68767 Alpha occ. eigenvalues -- -0.67042 -0.66895 -0.66755 -0.65578 -0.63542 Alpha occ. eigenvalues -- -0.62960 -0.61509 -0.60065 -0.58688 -0.57435 Alpha occ. eigenvalues -- -0.56952 -0.56384 -0.55146 -0.54276 -0.52561 Alpha occ. eigenvalues -- -0.52397 -0.51517 -0.50605 -0.50174 -0.50064 Alpha occ. eigenvalues -- -0.48985 -0.48286 -0.47410 -0.47268 -0.46378 Alpha occ. eigenvalues -- -0.46264 -0.45874 -0.45544 -0.45292 -0.44773 Alpha occ. eigenvalues -- -0.43703 -0.42690 -0.42567 -0.41815 -0.41351 Alpha occ. eigenvalues -- -0.40216 -0.40115 -0.39419 -0.39047 -0.38594 Alpha occ. eigenvalues -- -0.38531 -0.38434 -0.37968 -0.37660 -0.36758 Alpha occ. eigenvalues -- -0.36005 -0.35024 -0.32814 -0.32000 -0.31705 Alpha occ. eigenvalues -- -0.31434 -0.30378 -0.29796 -0.29426 -0.29137 Alpha occ. eigenvalues -- -0.28453 -0.27105 -0.24685 Alpha virt. eigenvalues -- -0.07448 -0.04077 -0.02873 -0.02397 -0.01649 Alpha virt. eigenvalues -- -0.01343 -0.00298 -0.00154 0.00759 0.01072 Alpha virt. eigenvalues -- 0.01468 0.01570 0.01962 0.02104 0.02181 Alpha virt. eigenvalues -- 0.02684 0.03031 0.03156 0.03342 0.03477 Alpha virt. eigenvalues -- 0.03894 0.04077 0.04837 0.05198 0.05302 Alpha virt. eigenvalues -- 0.05581 0.05823 0.05918 0.06082 0.06784 Alpha virt. eigenvalues -- 0.07080 0.07513 0.07575 0.08021 0.08333 Alpha virt. eigenvalues -- 0.08441 0.08505 0.09009 0.09237 0.09647 Alpha virt. eigenvalues -- 0.09832 0.10141 0.10314 0.10599 0.11119 Alpha virt. eigenvalues -- 0.11264 0.11411 0.11561 0.11898 0.12027 Alpha virt. eigenvalues -- 0.12084 0.12366 0.12598 0.12680 0.12996 Alpha virt. eigenvalues -- 0.13049 0.13249 0.13264 0.13420 0.13672 Alpha virt. eigenvalues -- 0.13871 0.13903 0.13971 0.14278 0.14589 Alpha virt. eigenvalues -- 0.14699 0.14795 0.15095 0.15331 0.15504 Alpha virt. eigenvalues -- 0.15729 0.16040 0.16153 0.16602 0.16676 Alpha virt. eigenvalues -- 0.16851 0.16969 0.17157 0.17405 0.17575 Alpha virt. eigenvalues -- 0.17730 0.18078 0.18324 0.18449 0.18661 Alpha virt. eigenvalues -- 0.18676 0.19068 0.19257 0.19451 0.19676 Alpha virt. eigenvalues -- 0.19936 0.20122 0.20304 0.20483 0.20819 Alpha virt. eigenvalues -- 0.21058 0.21146 0.21559 0.21639 0.21844 Alpha virt. eigenvalues -- 0.22318 0.22520 0.22990 0.23208 0.23249 Alpha virt. eigenvalues -- 0.23590 0.23647 0.23936 0.24138 0.24383 Alpha virt. eigenvalues -- 0.24512 0.24779 0.24989 0.25195 0.25341 Alpha virt. eigenvalues -- 0.25438 0.26010 0.26287 0.26455 0.26504 Alpha virt. eigenvalues -- 0.26796 0.26927 0.27136 0.27260 0.27468 Alpha virt. eigenvalues -- 0.27551 0.27793 0.28123 0.28346 0.28599 Alpha virt. eigenvalues -- 0.28670 0.28869 0.29066 0.29271 0.29544 Alpha virt. eigenvalues -- 0.30003 0.30140 0.30171 0.30485 0.31051 Alpha virt. eigenvalues -- 0.31112 0.31184 0.31343 0.31653 0.32157 Alpha virt. eigenvalues -- 0.32219 0.32686 0.32994 0.33206 0.33409 Alpha virt. eigenvalues -- 0.33779 0.34236 0.34359 0.34488 0.34936 Alpha virt. eigenvalues -- 0.35308 0.35401 0.35666 0.36031 0.36282 Alpha virt. eigenvalues -- 0.36655 0.36928 0.37329 0.37563 0.37682 Alpha virt. eigenvalues -- 0.37899 0.38096 0.38502 0.38761 0.39478 Alpha virt. eigenvalues -- 0.39732 0.40074 0.40140 0.40473 0.40798 Alpha virt. eigenvalues -- 0.41013 0.41120 0.41477 0.41619 0.42064 Alpha virt. eigenvalues -- 0.42543 0.42715 0.42925 0.43389 0.43627 Alpha virt. eigenvalues -- 0.43934 0.44334 0.44617 0.44750 0.45289 Alpha virt. eigenvalues -- 0.45792 0.45970 0.46410 0.46772 0.46904 Alpha virt. eigenvalues -- 0.47119 0.47598 0.47692 0.48100 0.48433 Alpha virt. eigenvalues -- 0.48633 0.48804 0.49378 0.49758 0.49861 Alpha virt. eigenvalues -- 0.50873 0.50937 0.51178 0.51289 0.51970 Alpha virt. eigenvalues -- 0.52334 0.52698 0.53300 0.53419 0.53818 Alpha virt. eigenvalues -- 0.54307 0.54758 0.54887 0.55053 0.55609 Alpha virt. eigenvalues -- 0.55972 0.56275 0.56601 0.56807 0.57114 Alpha virt. eigenvalues -- 0.57624 0.57727 0.58042 0.58872 0.59130 Alpha virt. eigenvalues -- 0.59460 0.59694 0.59750 0.59976 0.60105 Alpha virt. eigenvalues -- 0.60380 0.61188 0.61745 0.61953 0.62299 Alpha virt. eigenvalues -- 0.62401 0.62671 0.63383 0.63498 0.63769 Alpha virt. eigenvalues -- 0.64138 0.64499 0.64645 0.65112 0.65345 Alpha virt. eigenvalues -- 0.66381 0.66458 0.66556 0.66880 0.67036 Alpha virt. eigenvalues -- 0.67767 0.67990 0.68215 0.68737 0.68792 Alpha virt. eigenvalues -- 0.69309 0.69438 0.69744 0.69991 0.70391 Alpha virt. eigenvalues -- 0.70776 0.71007 0.71481 0.71994 0.72130 Alpha virt. eigenvalues -- 0.72418 0.72778 0.73329 0.73423 0.73792 Alpha virt. eigenvalues -- 0.74419 0.74458 0.74708 0.75001 0.75353 Alpha virt. eigenvalues -- 0.75867 0.76008 0.76521 0.76563 0.76932 Alpha virt. eigenvalues -- 0.77370 0.77627 0.77773 0.78071 0.78252 Alpha virt. eigenvalues -- 0.78327 0.78895 0.79417 0.79693 0.79815 Alpha virt. eigenvalues -- 0.80052 0.80821 0.81145 0.81275 0.81741 Alpha virt. eigenvalues -- 0.81802 0.81995 0.82177 0.82973 0.83317 Alpha virt. eigenvalues -- 0.83972 0.84079 0.84269 0.84909 0.85401 Alpha virt. eigenvalues -- 0.85482 0.85869 0.86233 0.86619 0.87041 Alpha virt. eigenvalues -- 0.87541 0.87741 0.88238 0.88483 0.88801 Alpha virt. eigenvalues -- 0.89269 0.89649 0.89907 0.90196 0.90395 Alpha virt. eigenvalues -- 0.90744 0.91216 0.91417 0.91685 0.91870 Alpha virt. eigenvalues -- 0.92267 0.92497 0.92803 0.93014 0.93285 Alpha virt. eigenvalues -- 0.93675 0.94007 0.94536 0.94789 0.94965 Alpha virt. eigenvalues -- 0.95479 0.95943 0.96422 0.96573 0.97041 Alpha virt. eigenvalues -- 0.97217 0.97379 0.98026 0.98269 0.98626 Alpha virt. eigenvalues -- 0.98873 0.99386 0.99595 1.00402 1.00922 Alpha virt. eigenvalues -- 1.01313 1.01911 1.02250 1.02440 1.02618 Alpha virt. eigenvalues -- 1.03051 1.03650 1.03969 1.04285 1.05243 Alpha virt. eigenvalues -- 1.05574 1.06036 1.06178 1.06548 1.07271 Alpha virt. eigenvalues -- 1.07527 1.08111 1.08241 1.09262 1.09679 Alpha virt. eigenvalues -- 1.09800 1.10337 1.11041 1.11192 1.11693 Alpha virt. eigenvalues -- 1.12380 1.12522 1.13254 1.13638 1.13903 Alpha virt. eigenvalues -- 1.14751 1.15255 1.15783 1.16230 1.16594 Alpha virt. eigenvalues -- 1.16761 1.17574 1.18135 1.18834 1.19326 Alpha virt. eigenvalues -- 1.19949 1.20352 1.20794 1.21477 1.21842 Alpha virt. eigenvalues -- 1.21934 1.22283 1.22727 1.23699 1.24056 Alpha virt. eigenvalues -- 1.24131 1.24375 1.25146 1.25482 1.27042 Alpha virt. eigenvalues -- 1.27392 1.27753 1.28342 1.28708 1.29039 Alpha virt. eigenvalues -- 1.29422 1.29699 1.30141 1.30659 1.31363 Alpha virt. eigenvalues -- 1.32104 1.32244 1.33407 1.34151 1.34467 Alpha virt. eigenvalues -- 1.34863 1.35473 1.35653 1.36266 1.37331 Alpha virt. eigenvalues -- 1.37620 1.38513 1.38778 1.39239 1.40291 Alpha virt. eigenvalues -- 1.40490 1.41198 1.42620 1.43225 1.43896 Alpha virt. eigenvalues -- 1.43925 1.43996 1.44524 1.44834 1.45247 Alpha virt. eigenvalues -- 1.45484 1.46551 1.46934 1.47085 1.47381 Alpha virt. eigenvalues -- 1.48291 1.48666 1.48834 1.49904 1.50751 Alpha virt. eigenvalues -- 1.51893 1.52925 1.53181 1.53810 1.54137 Alpha virt. eigenvalues -- 1.55066 1.55138 1.56205 1.56298 1.56662 Alpha virt. eigenvalues -- 1.57704 1.58672 1.58846 1.59934 1.61225 Alpha virt. eigenvalues -- 1.61348 1.61663 1.62696 1.62882 1.63862 Alpha virt. eigenvalues -- 1.64836 1.65089 1.66554 1.67525 1.67659 Alpha virt. eigenvalues -- 1.68018 1.69282 1.70232 1.70853 1.72002 Alpha virt. eigenvalues -- 1.72795 1.74210 1.74660 1.74967 1.75459 Alpha virt. eigenvalues -- 1.76547 1.77672 1.78190 1.78728 1.79779 Alpha virt. eigenvalues -- 1.80252 1.80757 1.81483 1.81598 1.82519 Alpha virt. eigenvalues -- 1.84421 1.85295 1.85660 1.87406 1.87462 Alpha virt. eigenvalues -- 1.88754 1.89892 1.90500 1.91188 1.92372 Alpha virt. eigenvalues -- 1.92863 1.93345 1.93590 1.94604 1.95873 Alpha virt. eigenvalues -- 1.96557 1.96949 1.98503 1.98876 1.99480 Alpha virt. eigenvalues -- 1.99955 2.01867 2.02514 2.02587 2.03484 Alpha virt. eigenvalues -- 2.04805 2.05201 2.05825 2.06219 2.08315 Alpha virt. eigenvalues -- 2.08948 2.09376 2.10265 2.10666 2.11772 Alpha virt. eigenvalues -- 2.12692 2.13792 2.15203 2.15859 2.17509 Alpha virt. eigenvalues -- 2.18161 2.18513 2.20474 2.20735 2.21835 Alpha virt. eigenvalues -- 2.24109 2.25459 2.26125 2.27162 2.27908 Alpha virt. eigenvalues -- 2.28666 2.29886 2.31105 2.31791 2.31932 Alpha virt. eigenvalues -- 2.34696 2.35745 2.36509 2.37424 2.37770 Alpha virt. eigenvalues -- 2.39502 2.40323 2.41030 2.42489 2.43970 Alpha virt. eigenvalues -- 2.44479 2.46227 2.48187 2.48581 2.48922 Alpha virt. eigenvalues -- 2.50472 2.50897 2.51477 2.52130 2.53977 Alpha virt. eigenvalues -- 2.54590 2.55394 2.57319 2.58145 2.58880 Alpha virt. eigenvalues -- 2.59519 2.60511 2.60969 2.63477 2.65052 Alpha virt. eigenvalues -- 2.65553 2.66453 2.68420 2.69180 2.69276 Alpha virt. eigenvalues -- 2.71587 2.73428 2.76106 2.76951 2.78579 Alpha virt. eigenvalues -- 2.79566 2.80798 2.81953 2.82256 2.84793 Alpha virt. eigenvalues -- 2.85980 2.86919 2.88877 2.89693 2.90323 Alpha virt. eigenvalues -- 2.91495 2.92084 2.92562 2.92655 2.92926 Alpha virt. eigenvalues -- 2.93631 2.95875 2.96133 2.97189 2.97317 Alpha virt. eigenvalues -- 2.97974 2.98525 2.99581 3.00864 3.02160 Alpha virt. eigenvalues -- 3.02708 3.04760 3.05127 3.05837 3.07174 Alpha virt. eigenvalues -- 3.09554 3.09860 3.11845 3.12219 3.12279 Alpha virt. eigenvalues -- 3.14839 3.14995 3.15997 3.16331 3.17317 Alpha virt. eigenvalues -- 3.17624 3.18122 3.18733 3.20382 3.20947 Alpha virt. eigenvalues -- 3.21382 3.22058 3.24101 3.24828 3.25465 Alpha virt. eigenvalues -- 3.26072 3.26438 3.27524 3.28146 3.29329 Alpha virt. eigenvalues -- 3.30211 3.30932 3.32919 3.33502 3.34107 Alpha virt. eigenvalues -- 3.34826 3.35441 3.35683 3.36602 3.36859 Alpha virt. eigenvalues -- 3.38008 3.38567 3.39752 3.39979 3.40800 Alpha virt. eigenvalues -- 3.41759 3.42247 3.42396 3.42872 3.43383 Alpha virt. eigenvalues -- 3.43776 3.44975 3.45526 3.46306 3.46422 Alpha virt. eigenvalues -- 3.47169 3.47438 3.47947 3.48417 3.49132 Alpha virt. eigenvalues -- 3.49856 3.50631 3.50803 3.51290 3.51845 Alpha virt. eigenvalues -- 3.52170 3.52901 3.53056 3.53765 3.54813 Alpha virt. eigenvalues -- 3.55775 3.56437 3.57915 3.57956 3.58974 Alpha virt. eigenvalues -- 3.59982 3.60649 3.60762 3.61545 3.61985 Alpha virt. eigenvalues -- 3.62146 3.62651 3.63132 3.63231 3.64655 Alpha virt. eigenvalues -- 3.65060 3.65527 3.66429 3.66785 3.67782 Alpha virt. eigenvalues -- 3.68246 3.68451 3.68995 3.69304 3.69800 Alpha virt. eigenvalues -- 3.69928 3.70851 3.71355 3.71870 3.72449 Alpha virt. eigenvalues -- 3.73165 3.73402 3.74508 3.75299 3.76195 Alpha virt. eigenvalues -- 3.77032 3.77263 3.77521 3.79129 3.79363 Alpha virt. eigenvalues -- 3.79780 3.80473 3.81663 3.81805 3.83251 Alpha virt. eigenvalues -- 3.85000 3.85613 3.86567 3.86664 3.87174 Alpha virt. eigenvalues -- 3.87477 3.88686 3.89244 3.90480 3.91180 Alpha virt. eigenvalues -- 3.92313 3.92776 3.93798 3.94384 3.94964 Alpha virt. eigenvalues -- 3.96584 3.97935 3.99248 4.00663 4.01123 Alpha virt. eigenvalues -- 4.01523 4.02833 4.03100 4.04066 4.06152 Alpha virt. eigenvalues -- 4.06938 4.08137 4.08947 4.09925 4.10119 Alpha virt. eigenvalues -- 4.10450 4.11590 4.12317 4.13272 4.15013 Alpha virt. eigenvalues -- 4.16090 4.16635 4.18134 4.19269 4.19823 Alpha virt. eigenvalues -- 4.21168 4.21959 4.23791 4.24804 4.27216 Alpha virt. eigenvalues -- 4.27864 4.29047 4.29510 4.32992 4.34579 Alpha virt. eigenvalues -- 4.41985 4.42314 4.43830 4.46290 4.54555 Alpha virt. eigenvalues -- 4.55410 4.56116 4.58997 4.60103 4.60448 Alpha virt. eigenvalues -- 4.67767 4.70824 4.72032 4.79984 4.81914 Alpha virt. eigenvalues -- 4.83553 4.84516 4.85711 4.87164 4.89705 Alpha virt. eigenvalues -- 4.90450 4.97804 5.03467 5.05345 5.06138 Alpha virt. eigenvalues -- 5.06516 5.09760 5.10487 5.10905 5.13498 Alpha virt. eigenvalues -- 5.13865 5.16141 5.16814 5.20878 5.22461 Alpha virt. eigenvalues -- 5.25812 5.28983 5.29982 5.31849 5.32635 Alpha virt. eigenvalues -- 5.36346 5.38178 5.42875 5.45157 5.49236 Alpha virt. eigenvalues -- 5.57561 5.57988 5.61565 5.69249 5.71545 Alpha virt. eigenvalues -- 5.77690 5.83106 5.98321 5.99256 6.39434 Alpha virt. eigenvalues -- 6.49788 6.54714 6.67186 6.80628 6.91495 Alpha virt. eigenvalues -- 7.03518 7.13227 7.23253 7.30048 7.52964 Alpha virt. eigenvalues -- 8.22645 8.28412 8.30015 8.30827 8.32161 Alpha virt. eigenvalues -- 8.33354 8.35457 8.36425 8.37914 8.41449 Alpha virt. eigenvalues -- 8.42600 8.45729 8.46048 8.46388 8.46767 Alpha virt. eigenvalues -- 8.51379 8.52261 8.53526 8.54636 8.55007 Alpha virt. eigenvalues -- 8.56312 8.56845 8.56945 8.58222 8.59639 Alpha virt. eigenvalues -- 8.59876 8.60400 8.62450 8.62478 8.64111 Alpha virt. eigenvalues -- 8.65719 8.69575 8.70351 8.73801 8.75078 Alpha virt. eigenvalues -- 8.75764 8.76771 8.79225 8.79499 8.80706 Alpha virt. eigenvalues -- 8.81515 8.82546 8.82851 8.83686 8.84909 Alpha virt. eigenvalues -- 8.86693 8.88036 8.92558 8.93692 8.97643 Alpha virt. eigenvalues -- 8.99000 9.01741 9.11071 9.20646 9.21920 Alpha virt. eigenvalues -- 9.23719 9.29782 9.30633 9.55490 9.60525 Alpha virt. eigenvalues -- 9.79802 9.82673 17.45212 17.87695 17.96195 Alpha virt. eigenvalues -- 23.81847 23.84437 23.98351 24.04648 24.09243 Alpha virt. eigenvalues -- 24.11639 24.13051 24.13613 24.15109 24.16972 Alpha virt. eigenvalues -- 24.18086 24.18550 24.20108 24.22269 24.26353 Alpha virt. eigenvalues -- 24.27921 24.28631 24.30162 24.31954 24.35900 Alpha virt. eigenvalues -- 24.36026 24.39860 35.72670 35.75178 35.85172 Alpha virt. eigenvalues -- 35.89770 35.99142 50.30700 67.00793 67.06419 Alpha virt. eigenvalues -- 189.64701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.221302 -0.006580 0.000023 -0.008742 -0.069043 -0.056268 2 F -0.006580 9.233794 -0.001302 -0.003505 -0.010106 0.000217 3 F 0.000023 -0.001302 9.374155 0.000018 0.000001 -0.000002 4 O -0.008742 -0.003505 0.000018 8.486350 -0.029602 0.006609 5 N -0.069043 -0.010106 0.000001 -0.029602 6.893698 -0.002730 6 N -0.056268 0.000217 -0.000002 0.006609 -0.002730 7.236368 7 N -0.015725 0.001090 -0.000004 0.050647 0.069459 0.002939 8 N -0.001414 0.001099 0.000144 -0.003282 0.099499 -0.000223 9 N 0.000057 0.000000 0.000000 -0.000000 -0.000000 0.000024 10 C -0.580737 -0.095364 0.000191 0.341086 -0.097741 -0.173644 11 C 0.475847 -0.098895 0.000683 -0.229198 -0.145263 -0.273651 12 C 1.059082 0.064439 0.002377 -0.096086 -1.004735 0.133473 13 C -0.221508 -0.035210 0.008638 -0.025656 0.140888 0.015439 14 C -0.136294 0.011343 -0.000555 0.090510 -0.024270 0.026761 15 C -2.300636 0.020108 0.000057 0.024343 -0.043553 0.042443 16 C -0.158195 0.269228 -0.021667 0.058887 0.220704 0.018580 17 C -0.064478 -0.002655 -0.082139 -0.141673 0.284418 0.010662 18 C 2.523123 0.003807 -0.000001 -0.084575 -0.037392 0.134503 19 C -0.019618 -0.057074 -0.157530 0.014839 0.043640 0.004761 20 C 0.012691 -0.007602 -0.136070 0.044090 -0.039899 0.001024 21 C 0.015452 -0.020702 -0.001631 -0.033159 0.222392 0.009903 22 C -2.735226 -0.004403 -0.000001 0.022561 0.010106 -0.001747 23 C -0.015425 0.046936 0.363821 0.016310 0.073051 -0.000579 24 C 0.322027 0.000232 -0.000000 -0.018795 0.000854 -0.181682 25 C -0.000451 -0.002720 -0.000052 0.035618 -0.133554 0.000353 26 C -0.294285 0.000032 -0.000000 -0.002820 -0.001416 0.009630 27 C 0.284338 -0.000015 -0.000000 0.003951 0.001701 0.129827 28 C 0.018865 0.000003 0.000000 -0.000577 -0.000128 0.010187 29 C -0.006232 -0.000009 -0.000000 0.007163 0.000954 0.025493 30 C -0.048536 0.000001 -0.000000 0.000625 0.000166 0.023476 31 C -0.013332 -0.000000 -0.000000 0.000117 0.000026 0.000935 32 H -0.221340 0.025151 -0.000028 -0.009621 -0.025546 0.022156 33 H -0.079908 0.002815 0.000015 0.028854 0.031973 -0.041526 34 H -0.089144 -0.032586 -0.000300 0.018364 0.091810 0.007036 35 H 0.014007 -0.000703 0.000069 -0.016478 -0.001917 -0.021895 36 H -0.017178 0.001505 -0.001178 0.010560 0.011050 0.007136 37 H -0.008968 -0.001012 -0.000004 0.004461 -0.001327 0.014324 38 H 0.005274 -0.000095 0.000113 0.058476 0.000542 -0.004294 39 H -0.003708 -0.001103 -0.005112 0.025290 -0.002365 0.003825 40 H 0.002109 -0.020823 -0.015859 0.000091 -0.003601 -0.000036 41 H 0.000315 0.000638 -0.014316 -0.000299 -0.003107 -0.000027 42 H 0.001143 0.007795 0.000001 -0.001185 -0.083601 0.000446 43 H -0.205893 -0.000101 -0.000000 -0.000175 -0.000785 0.009997 44 H -0.000069 -0.000075 -0.000034 0.001650 0.039431 -0.000098 45 H 0.009855 0.000002 -0.000000 0.000152 -0.000026 0.006415 46 H -0.007056 0.000007 -0.000000 0.004148 -0.000803 0.009204 47 H 0.000650 -0.000000 0.000000 -0.000005 0.000002 -0.000173 48 H 0.001286 -0.000000 0.000000 -0.000099 0.000012 -0.000529 7 8 9 10 11 12 1 S -0.015725 -0.001414 0.000057 -0.580737 0.475847 1.059082 2 F 0.001090 0.001099 0.000000 -0.095364 -0.098895 0.064439 3 F -0.000004 0.000144 0.000000 0.000191 0.000683 0.002377 4 O 0.050647 -0.003282 -0.000000 0.341086 -0.229198 -0.096086 5 N 0.069459 0.099499 -0.000000 -0.097741 -0.145263 -1.004735 6 N 0.002939 -0.000223 0.000024 -0.173644 -0.273651 0.133473 7 N 7.302881 -0.024416 -0.000000 -0.136794 -0.136283 -0.447673 8 N -0.024416 7.025091 0.000000 0.007974 0.005858 0.024221 9 N -0.000000 0.000000 7.085851 -0.000012 0.000023 0.000001 10 C -0.136794 0.007974 -0.000012 15.254230 -1.616198 -3.429111 11 C -0.136283 0.005858 0.000023 -1.616198 9.447185 0.747901 12 C -0.447673 0.024221 0.000001 -3.429111 0.747901 16.232754 13 C 0.180190 -0.019320 -0.000001 2.340631 -1.696904 -2.573559 14 C -0.027065 0.000902 0.000001 0.024267 -0.673030 -0.147686 15 C -0.030927 0.004221 0.000016 -1.789611 0.767036 -0.021781 16 C 0.124910 0.011148 -0.000000 -0.724943 -0.854919 -1.090631 17 C 0.205914 0.011361 0.000000 -1.421291 -0.197891 -2.145020 18 C -0.024602 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-0.044721 35 H -0.015026 0.010643 -0.004709 0.000107 0.000685 0.000008 36 H -0.015054 0.000431 -0.002280 -0.001364 -0.002255 0.000008 37 H 0.622304 -0.001084 0.000847 0.000121 -0.000253 -0.000066 38 H -0.001084 0.437992 -0.027571 -0.000515 -0.000125 0.001669 39 H 0.000847 -0.027571 0.732922 0.002779 -0.005614 -0.000318 40 H 0.000121 -0.000515 0.002779 0.703440 0.002068 0.000137 41 H -0.000253 -0.000125 -0.005614 0.002068 0.670052 -0.000052 42 H -0.000066 0.001669 -0.000318 0.000137 -0.000052 0.658608 43 H -0.001090 -0.000194 0.000044 -0.000006 0.000002 -0.000122 44 H 0.000025 -0.006162 -0.000526 0.000004 0.000154 0.000275 45 H 0.000397 0.000065 -0.000001 0.000000 -0.000000 0.000014 46 H 0.002310 -0.005663 0.000768 0.000002 -0.000027 -0.000035 47 H -0.000006 -0.000011 0.000000 -0.000000 0.000000 -0.000001 48 H -0.000037 0.000228 -0.000030 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.205893 -0.000069 0.009855 -0.007056 0.000650 0.001286 2 F -0.000101 -0.000075 0.000002 0.000007 -0.000000 -0.000000 3 F -0.000000 -0.000034 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000175 0.001650 0.000152 0.004148 -0.000005 -0.000099 5 N -0.000785 0.039431 -0.000026 -0.000803 0.000002 0.000012 6 N 0.009997 -0.000098 0.006415 0.009204 -0.000173 -0.000529 7 N 0.000081 -0.069418 0.000038 -0.001208 -0.000005 -0.000007 8 N -0.000004 -0.024394 -0.000001 -0.000033 -0.000000 0.000001 9 N -0.000001 -0.000000 -0.000298 -0.000789 -0.003122 -0.002305 10 C 0.007195 0.016793 -0.001866 0.033002 -0.000049 -0.002160 11 C -0.004233 0.001439 -0.003360 -0.011407 0.000150 0.000574 12 C -0.013220 -0.013971 0.003626 -0.013230 -0.000126 0.000752 13 C 0.006098 0.003170 -0.000473 0.009162 0.000013 -0.000420 14 C -0.007085 0.000509 0.000015 0.000601 0.000050 0.000457 15 C -0.015578 0.000664 -0.009438 -0.031901 0.001328 0.006159 16 C 0.002607 0.001699 -0.000073 -0.000504 0.000005 -0.000009 17 C 0.000039 0.001506 -0.000057 -0.001907 -0.000004 0.000014 18 C -0.182239 -0.000650 -0.009509 -0.028752 -0.001110 -0.002438 19 C 0.000030 0.001996 0.000009 -0.000268 0.000000 0.000006 20 C -0.000032 -0.001238 -0.000005 -0.001302 -0.000000 0.000035 21 C -0.000793 -0.039984 0.000084 -0.000559 -0.000003 0.000014 22 C 0.542228 0.000015 -0.020965 0.002512 0.009013 -0.001451 23 C 0.000055 -0.000967 -0.000001 -0.000051 0.000000 -0.000002 24 C -0.069654 0.000067 -0.117290 -0.177609 0.051495 0.043097 25 C 0.000104 0.432728 0.000008 0.000222 0.000000 -0.000013 26 C 0.101030 -0.000059 0.408683 0.005097 -0.008632 -0.004029 27 C -0.022508 -0.000100 0.014068 0.417027 -0.006764 -0.023497 28 C -0.033051 0.000008 0.064872 -0.016250 0.352700 0.037936 29 C 0.013022 0.000052 -0.019958 0.142301 0.027858 0.358654 30 C 0.016394 0.000004 -0.002623 0.004544 -0.039133 -0.032682 31 C 0.001223 0.000001 0.031566 0.034544 -0.077642 -0.071256 32 H 0.010597 -0.000104 -0.000729 -0.001862 0.000026 0.000003 33 H -0.005306 -0.003897 -0.000451 -0.001458 0.000008 -0.000073 34 H 0.004653 0.003405 -0.000496 0.000081 0.000017 0.000009 35 H -0.000311 -0.000039 0.000150 -0.006926 -0.000020 0.000294 36 H -0.000131 -0.000017 -0.000028 -0.000016 0.000001 -0.000006 37 H -0.001090 0.000025 0.000397 0.002310 -0.000006 -0.000037 38 H -0.000194 -0.006162 0.000065 -0.005663 -0.000011 0.000228 39 H 0.000044 -0.000526 -0.000001 0.000768 0.000000 -0.000030 40 H -0.000006 0.000004 0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000154 -0.000000 -0.000027 0.000000 0.000001 42 H -0.000122 0.000275 0.000014 -0.000035 -0.000001 0.000000 43 H 0.896686 0.000004 -0.047728 -0.000775 0.002087 -0.000403 44 H 0.000004 0.677916 -0.000001 0.000090 0.000000 -0.000004 45 H -0.047728 -0.000001 0.720323 -0.000517 -0.016339 0.001972 46 H -0.000775 0.000090 -0.000517 0.718441 0.001924 -0.018190 47 H 0.002087 0.000000 -0.016339 0.001924 0.650391 -0.000684 48 H -0.000403 -0.000004 0.001972 -0.018190 -0.000684 0.649845 Mulliken charges: 1 1 S -0.581454 2 F -0.287601 3 F -0.312522 4 O -0.650239 5 N 0.526134 6 N -0.165039 7 N -0.498230 8 N -0.456439 9 N -0.344235 10 C 0.563762 11 C 0.077838 12 C -0.426928 13 C 0.385043 14 C -0.451366 15 C 1.188316 16 C 0.080560 17 C 0.045376 18 C -0.002751 19 C 0.003756 20 C -0.325439 21 C 0.358646 22 C 0.461620 23 C -0.358906 24 C 1.075879 25 C 0.288501 26 C -0.298384 27 C -0.039601 28 C -0.543863 29 C -0.563488 30 C 1.024700 31 C -0.805752 32 H 0.058076 33 H 0.134262 34 H 0.068247 35 H 0.051323 36 H 0.026102 37 H 0.036233 38 H 0.523474 39 H 0.016474 40 H 0.058555 41 H 0.057388 42 H -0.021588 43 H -0.002756 44 H -0.021801 45 H -0.010079 46 H -0.056890 47 H 0.056109 48 H 0.058978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.581454 2 F -0.287601 3 F -0.312522 4 O -0.126765 5 N 0.526134 6 N -0.165039 7 N -0.498230 8 N -0.456439 9 N -0.344235 10 C 0.563762 11 C 0.135914 12 C -0.224420 13 C 0.385043 14 C -0.337709 15 C 1.188316 16 C 0.080560 17 C 0.061850 18 C -0.002751 19 C 0.062312 20 C -0.268052 21 C 0.337057 22 C 0.458864 23 C -0.358906 24 C 1.075879 25 C 0.266699 26 C -0.308463 27 C -0.096490 28 C -0.487753 29 C -0.504510 30 C 1.024700 31 C -0.805752 Electronic spatial extent (au): = 17438.6759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5935 Y= -3.7284 Z= 5.9945 Tot= 9.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.5295 YY= -194.4735 ZZ= -167.6221 XY= -4.4826 XZ= 27.7648 YZ= -6.4766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6544 YY= 14.4015 ZZ= 41.2529 XY= -4.4826 XZ= 27.7648 YZ= -6.4766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -661.2232 YYY= 3.5634 ZZZ= -29.0711 XYY= 13.4672 XXY= -143.8115 XXZ= 252.5591 XZZ= -27.9280 YZZ= 13.3014 YYZ= -36.3845 XYZ= 30.7350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27071.6314 YYYY= -3050.3646 ZZZZ= -1977.7747 XXXY= -681.9922 XXXZ= 1815.1686 YYYX= 403.5553 YYYZ= -2.3423 ZZZX= 78.9242 ZZZY= 117.9207 XXYY= -4025.8059 XXZZ= -3499.4273 YYZZ= 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G16RevA.03\HF=-1794.1448329\RMSD=8.625e-09\PG=C01 [X(C22H17F2N5O1S1)]\ \@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 1 days 4 hours 22 minutes 20.2 seconds. Elapsed time: 0 days 7 hours 6 minutes 0.1 seconds. File lengths (MBytes): RWF= 5213 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 3 16:40:36 2025.