Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-54822.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= 54824. 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 26-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=tolue ne) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=13,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99603 7.97538 6.69466 F -2.03666 10.78827 2.82482 F 2.4421 9.51022 0.03611 O 1.04809 8.39655 4.48256 N 1.08773 11.14018 5.10758 N 2.08495 10.85029 5.96843 N 2.74482 12.43205 4.48943 N -0.52655 7.36201 6.47248 N 3.81508 4.28433 11.92458 C 3.05166 11.65217 5.55811 C 1.50052 12.07489 4.23108 C -0.14777 10.40017 5.13614 C -0.08838 9.16623 4.19264 C -1.38754 8.31368 4.36332 C -1.36886 7.09065 3.43934 C -1.51609 7.86755 5.79141 C -2.20106 7.29514 8.05465 C -0.88621 7.03891 7.7607 C 3.01906 4.75552 11.21983 C 0.11487 6.46042 8.6636 C -0.08749 6.43024 10.05125 C 0.85976 5.86957 10.89323 C 2.03845 5.33313 10.35462 C 2.25642 5.36708 8.97045 C 1.30004 5.92693 8.13689 C 0.04927 9.6491 2.75773 C 1.19036 9.33922 2.0183 C 1.33166 9.8232 0.72541 C 0.368 10.61999 0.12275 C -0.77574 10.93612 0.85017 C -0.9143 10.45002 2.14107 H 4.01226 11.6792 6.054 H 0.86878 12.45816 3.44239 H 0.87724 7.96855 5.34392 H -2.24635 8.94378 4.11634 H -2.73877 7.1013 8.97209 H -0.98412 6.86619 10.48096 H 0.70071 5.85125 11.96654 H 3.1709 4.95275 8.55835 H 1.46066 5.94962 7.06437 H 1.96562 8.72823 2.46382 H 0.51432 10.98207 -0.88916 H -1.56165 11.55504 0.43009 H -0.96983 11.06078 4.85702 H -0.29387 10.07309 6.16702 H -0.48427 6.48315 3.6427 H -2.26035 6.47719 3.59393 H -1.34082 7.40344 2.3923 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996033 7.975383 6.694663 2 9 0 -2.036657 10.788268 2.824817 3 9 0 2.442098 9.510217 0.036110 4 8 0 1.048094 8.396550 4.482557 5 7 0 1.087732 11.140178 5.107579 6 7 0 2.084954 10.850288 5.968431 7 7 0 2.744819 12.432051 4.489429 8 7 0 -0.526545 7.362006 6.472478 9 7 0 3.815080 4.284332 11.924575 10 6 0 3.051665 11.652169 5.558110 11 6 0 1.500522 12.074893 4.231079 12 6 0 -0.147770 10.400166 5.136145 13 6 0 -0.088379 9.166230 4.192635 14 6 0 -1.387538 8.313680 4.363319 15 6 0 -1.368858 7.090653 3.439339 16 6 0 -1.516091 7.867549 5.791407 17 6 0 -2.201058 7.295140 8.054646 18 6 0 -0.886213 7.038911 7.760700 19 6 0 3.019057 4.755521 11.219828 20 6 0 0.114872 6.460425 8.663598 21 6 0 -0.087489 6.430240 10.051251 22 6 0 0.859755 5.869569 10.893228 23 6 0 2.038452 5.333130 10.354618 24 6 0 2.256421 5.367082 8.970446 25 6 0 1.300037 5.926927 8.136887 26 6 0 0.049266 9.649099 2.757729 27 6 0 1.190361 9.339219 2.018295 28 6 0 1.331660 9.823195 0.725406 29 6 0 0.368001 10.619995 0.122751 30 6 0 -0.775743 10.936120 0.850174 31 6 0 -0.914295 10.450020 2.141071 32 1 0 4.012264 11.679205 6.054001 33 1 0 0.868779 12.458164 3.442391 34 1 0 0.877237 7.968551 5.343916 35 1 0 -2.246353 8.943782 4.116342 36 1 0 -2.738767 7.101297 8.972086 37 1 0 -0.984115 6.866192 10.480961 38 1 0 0.700711 5.851253 11.966540 39 1 0 3.170895 4.952751 8.558349 40 1 0 1.460656 5.949620 7.064371 41 1 0 1.965619 8.728229 2.463819 42 1 0 0.514323 10.982065 -0.889160 43 1 0 -1.561646 11.555045 0.430087 44 1 0 -0.969829 11.060778 4.857019 45 1 0 -0.293872 10.073089 6.167015 46 1 0 -0.484268 6.483148 3.642698 47 1 0 -2.260348 6.477192 3.593927 48 1 0 -1.340818 7.403444 2.392297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.879389 0.000000 3 F 8.733001 5.428586 0.000000 4 O 4.628797 4.240767 4.791074 0.000000 5 N 5.404803 3.885441 5.496442 2.814199 0.000000 6 N 5.882935 5.183998 6.092272 3.050202 1.348908 7 N 7.594888 5.323107 5.334867 4.377692 2.190201 8 N 2.554206 5.227345 7.406381 2.740357 4.329368 9 N 9.347037 12.623375 13.058735 8.941486 10.045521 10 C 7.168344 5.840226 5.954159 3.971167 2.078977 11 C 6.564620 4.018036 5.006185 3.714585 1.346232 12 C 4.052302 3.010109 5.788763 2.423168 1.440451 13 C 4.016555 2.880576 4.878354 1.402866 2.473223 14 C 2.852519 2.985286 5.901063 2.439957 3.830140 15 C 3.745341 3.807355 5.653286 2.938593 5.021605 16 C 1.737161 4.195503 7.175588 2.927110 4.237643 17 C 1.715887 6.291270 9.526929 4.952768 5.855396 18 C 2.542588 6.304295 8.766658 4.041157 5.268387 19 C 8.186937 11.507845 12.166165 7.907756 9.047290 20 C 3.981147 7.579622 9.441968 4.701126 5.957501 21 C 4.702529 8.661005 10.779059 6.013840 6.928532 22 C 6.076965 9.883423 11.560067 6.893316 7.829753 23 C 6.761864 10.151992 11.139237 6.696749 7.883977 24 C 6.290524 9.251407 9.849995 5.547871 7.043878 25 C 4.973168 7.936262 8.931229 4.417764 6.033222 26 C 5.251154 2.377663 3.626588 2.354054 2.970442 27 C 6.422956 3.628204 2.350562 2.642244 3.577382 28 C 7.601011 4.084661 1.343933 4.028884 4.582290 29 C 7.842240 3.621030 2.353931 4.941067 5.063311 30 C 6.917637 2.347548 3.612534 4.792703 4.651847 31 C 5.585039 1.357062 4.071789 3.681069 3.644805 32 H 7.952671 6.914539 6.586725 4.693779 3.120761 33 H 6.753471 3.407566 4.771632 4.196523 2.134919 34 H 4.102046 4.773619 5.744417 0.976890 3.187378 35 H 2.854392 2.261446 6.241051 3.359607 4.113737 36 H 2.452930 7.202474 10.606410 6.014471 6.774147 37 H 4.428789 8.666433 11.305959 6.515575 7.171662 38 H 6.780157 10.744226 12.599826 7.912598 8.669940 39 H 7.116223 9.697693 9.691759 5.742658 7.384554 40 H 4.909427 7.322399 7.939618 3.580983 5.559676 41 H 6.563902 4.515783 2.594669 2.242134 3.684786 42 H 8.881278 4.509843 2.595916 5.985411 6.026166 43 H 7.356382 2.558967 4.512926 5.762755 5.391683 44 H 4.123360 2.311326 6.106279 3.363086 2.074281 45 H 3.461280 3.836544 6.737236 2.729296 2.042037 46 H 4.224952 4.648968 5.543847 2.591255 5.128839 47 H 3.521416 4.384854 6.631011 3.926753 5.936684 48 H 4.645127 3.482571 4.929560 3.326011 5.218601 6 7 8 9 10 6 N 0.000000 7 N 2.263812 0.000000 8 N 4.386582 6.351351 0.000000 9 N 9.032207 11.082066 7.618868 0.000000 10 C 1.321328 1.358105 5.660844 9.767277 0.000000 11 C 2.204452 1.320069 5.598587 11.191063 2.084647 12 C 2.424947 3.593587 3.340610 9.959437 3.461495 13 C 3.273053 4.333669 2.940221 9.942475 4.231346 14 C 4.590094 5.835517 2.468916 10.023745 5.681510 15 C 5.697366 6.823163 3.159597 10.331887 6.696092 16 C 4.679273 6.378493 1.303316 8.881249 5.936512 17 C 5.946534 7.972473 2.304717 7.761136 7.266876 18 C 5.154285 7.278157 1.375961 6.857676 6.452940 19 C 8.099130 10.212864 6.473206 1.162902 8.922997 20 C 5.515074 7.746007 2.454643 5.390815 6.724806 21 C 6.397324 8.658959 3.724053 4.831595 7.570413 22 C 7.110717 9.360998 4.867466 3.508646 8.167400 23 C 7.048392 9.235479 5.076077 2.592518 7.997709 24 C 6.253562 8.380443 4.238451 3.511217 7.195747 25 C 5.436707 7.596577 2.857641 4.834267 6.518948 26 C 3.986915 4.243773 4.400195 11.269124 4.568241 27 C 4.322869 4.253052 5.166903 11.426960 4.620009 28 C 5.395524 4.792809 6.522209 12.738437 5.445970 29 C 6.096961 5.291568 7.192617 13.831342 6.149029 30 C 5.864086 5.279805 6.666835 13.710007 6.109537 31 C 4.878975 4.778321 5.333598 12.493984 5.371234 32 H 2.099750 2.149670 6.278066 9.443869 1.081383 33 H 3.231907 2.148603 6.090910 12.142474 3.144978 34 H 3.186378 4.913333 1.900566 8.093792 4.282880 35 H 5.081852 6.100739 3.318303 10.927943 6.122340 36 H 6.807728 8.864585 3.348124 7.720453 8.117559 37 H 6.756858 8.987891 4.064866 5.637579 7.964142 38 H 7.929930 10.168209 5.828658 3.486588 8.957990 39 H 6.532066 8.525115 4.881232 3.491881 7.341516 40 H 5.060373 7.092342 2.508812 5.651379 6.108944 41 H 4.098741 4.292848 4.913939 10.614831 4.393581 42 H 7.036391 6.000566 8.269338 14.830591 6.960922 43 H 6.668405 5.982728 7.427213 14.625174 6.898456 44 H 3.257490 3.976697 4.060434 10.897978 4.124765 45 H 2.510436 4.196742 2.738141 9.140169 3.749250 46 H 5.575110 6.821540 2.963416 9.586901 6.549077 47 H 6.606352 7.830324 3.474914 10.541307 7.671759 48 H 6.033687 6.810087 4.160845 11.277254 6.882437 11 12 13 14 15 11 C 0.000000 12 C 2.518079 0.000000 13 C 3.314575 1.554457 0.000000 14 C 4.743954 2.547098 1.563262 0.000000 15 C 5.805415 3.914471 2.552470 1.532933 0.000000 16 C 5.407062 2.952257 2.506193 1.501664 2.481425 17 C 7.153139 4.730204 4.783254 3.914733 4.694191 18 C 6.596654 4.328004 4.230025 3.663135 4.348538 19 C 10.233365 8.882680 8.859568 8.893272 9.232695 20 C 7.286254 5.294664 5.229933 4.917742 5.467314 21 C 8.261857 6.318403 6.465990 6.131072 6.767232 22 C 9.126930 7.394959 7.527608 7.325552 7.875165 23 C 9.123512 7.595188 7.562149 7.517762 7.906942 24 C 8.247891 6.768599 6.539044 6.571643 6.834215 25 C 7.286495 5.577676 5.289415 5.211474 5.526682 26 C 3.187692 2.501957 1.520218 2.534890 3.003550 27 C 3.532212 3.554883 2.528410 3.632689 3.691208 28 C 4.169940 4.687881 3.803918 4.786135 4.703724 29 C 4.503076 5.044647 4.345765 5.136480 5.145162 30 C 4.231868 4.364762 3.844090 4.426474 4.673669 31 C 3.583251 3.092008 2.557180 3.118701 3.630079 32 H 3.128652 4.447953 5.157034 6.583542 7.539744 33 H 1.080752 2.852636 3.509394 4.807892 5.815256 34 H 4.299876 2.646991 1.921535 2.491965 3.072956 35 H 4.884270 2.750473 2.170750 1.093430 2.159263 36 H 8.073746 5.684210 5.842230 4.953426 5.699829 37 H 8.506763 6.461850 6.755410 6.299485 7.055696 38 H 9.960459 8.250262 8.487952 8.260345 8.861850 39 H 8.499430 7.238739 6.887360 7.047938 7.168281 40 H 6.748933 5.110034 4.581807 4.582212 4.738034 41 H 3.813094 3.795143 2.720213 3.876031 3.840837 42 H 5.327636 6.089440 5.430023 6.190791 6.117627 43 H 4.908631 5.047749 4.694009 5.099713 5.387352 44 H 2.742784 1.090917 2.192640 2.822192 4.234493 45 H 3.312841 1.091338 2.182383 2.746806 4.182193 46 H 5.962650 4.205549 2.767325 2.164726 1.092207 47 H 6.773800 4.714992 3.508109 2.174040 1.093154 48 H 5.768602 4.234667 2.813758 2.171552 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.432916 0.000000 18 C 2.227443 1.371450 0.000000 19 C 7.727874 6.611932 5.694784 0.000000 20 C 3.590198 2.535962 1.466984 4.227919 0.000000 21 C 4.717312 3.033423 2.501013 3.717645 1.402655 22 C 5.972030 4.411165 3.772068 2.451603 2.423884 23 C 6.315137 5.206995 4.265181 1.429618 2.798304 24 C 5.530865 4.942187 3.759607 2.452619 2.424002 25 C 4.147031 3.759845 2.481474 3.719106 1.402377 26 C 3.850645 6.217910 5.719958 10.216354 6.712022 27 C 4.871044 7.219246 6.525243 10.441390 7.321488 28 C 6.131770 8.519913 7.884577 11.775463 8.706531 29 C 6.577190 8.976062 8.528510 12.828300 9.503271 30 C 5.863448 8.197114 7.934470 12.654250 9.048460 31 C 4.511792 6.824910 6.573940 11.415884 7.714882 32 H 6.720148 7.863077 6.959901 8.695380 7.016789 33 H 5.681481 7.573217 7.148153 11.155399 7.987631 34 H 2.436897 4.156614 3.132863 7.031166 3.725041 35 H 2.120708 4.269697 4.331265 9.783945 5.693855 36 H 3.492678 1.080927 2.214341 6.611168 2.940942 37 H 4.824690 2.748081 2.727496 4.585438 2.162227 38 H 6.863813 5.080156 4.649511 2.670756 3.409358 39 H 6.174128 5.882039 4.631245 2.673093 3.409316 40 H 3.762966 4.024825 2.679407 4.595901 2.151647 41 H 4.892435 7.118447 6.248495 9.672633 6.856053 42 H 7.645441 10.047805 9.608852 13.844534 10.576388 43 H 6.507185 8.757256 8.636525 13.551195 9.826320 44 H 3.371675 5.091245 4.961227 9.805754 6.068762 45 H 2.549374 3.862319 3.478065 8.048785 4.410367 46 H 2.756479 4.803331 4.174730 8.524722 5.056572 47 H 2.704797 4.535479 4.423321 9.433485 5.598528 48 H 3.435122 5.728345 5.399935 10.195357 6.506730 21 22 23 24 25 21 C 0.000000 22 C 1.385839 0.000000 23 C 2.411495 1.402567 0.000000 24 C 2.791480 2.429045 1.401640 0.000000 25 C 2.417301 2.791873 2.411676 1.386693 0.000000 26 C 7.973407 9.007113 8.960869 7.861619 6.659905 27 C 8.638486 9.534789 9.287749 8.077547 7.006635 28 C 10.024845 10.919636 10.648097 9.417686 8.373288 29 C 10.785946 11.781831 11.637545 10.461402 9.333807 30 C 10.268226 11.366958 11.386292 10.302768 9.082789 31 C 8.911408 10.036336 10.117491 9.084606 7.830163 32 H 7.767729 8.191966 7.916054 7.171578 6.692032 33 H 8.995963 9.946087 9.995655 9.097713 8.054895 34 H 5.045404 5.933034 5.779360 4.671350 3.485352 35 H 6.797186 8.063800 8.385252 7.525296 6.151673 36 H 2.940100 4.261138 5.278222 5.287666 4.288198 37 H 1.085653 2.136136 3.391482 3.876862 3.405033 38 H 2.150539 1.085186 2.157845 3.410460 3.877004 39 H 3.876699 3.410804 2.157243 1.085245 2.150990 40 H 3.398411 3.876550 3.397004 2.146093 1.084714 41 H 8.189330 8.969382 8.590501 7.329261 6.361917 42 H 11.864817 12.848409 12.675014 11.479319 10.375032 43 H 11.000162 12.151755 12.254356 11.216339 9.962917 44 H 7.014303 8.168956 8.489953 7.729628 6.501250 45 H 5.329187 6.429426 6.741140 6.042328 4.859177 46 H 6.421042 7.399531 7.261992 6.094414 4.867326 47 H 6.813263 7.961410 8.092929 7.109184 5.798070 48 H 7.821607 8.914097 8.894055 7.769102 6.492652 26 27 28 29 30 26 C 0.000000 27 C 1.394592 0.000000 28 C 2.409394 1.387718 0.000000 29 C 2.826188 2.430998 1.388064 0.000000 30 C 2.444551 2.789295 2.386486 1.391844 0.000000 31 C 1.396493 2.382967 2.727880 2.397246 1.386328 32 H 5.540044 5.452118 6.246946 7.041470 7.110345 33 H 3.005197 3.443731 3.813047 3.827487 3.426465 34 H 3.193453 3.610614 4.997683 5.877928 5.633163 35 H 2.759197 4.045884 5.007394 5.058983 4.098775 36 H 7.272046 8.294670 9.590873 10.017184 9.193736 37 H 8.274102 9.080800 10.453590 11.100080 10.457523 38 H 9.982495 10.553352 11.938908 12.772115 12.312976 39 H 8.089959 8.120094 9.405265 10.541972 10.525807 40 H 5.850242 6.084844 7.429919 8.437558 8.275440 41 H 2.146344 1.082971 2.150101 3.407603 3.872170 42 H 3.910611 3.407237 2.148917 1.084651 2.166025 43 H 3.412563 3.873736 3.384928 2.166174 1.084981 44 H 2.727345 3.960876 4.888629 4.939370 4.013479 45 H 3.452643 4.466922 5.684708 6.104941 5.407940 46 H 3.330326 3.687846 4.792087 5.498172 5.264229 47 H 4.011800 4.751969 5.685655 6.010000 5.441900 48 H 2.666241 3.208422 3.971884 4.291515 3.895799 31 32 33 34 35 31 C 0.000000 32 H 6.410374 0.000000 33 H 2.984197 4.160382 0.000000 34 H 4.430067 4.909335 4.875704 0.000000 35 H 2.818657 7.099813 4.744380 3.494972 0.000000 36 H 7.823389 8.663076 8.502231 5.195309 5.216845 37 H 9.077580 8.229634 9.178498 5.573963 6.813076 38 H 10.967987 8.938094 10.786132 6.955089 8.937255 39 H 9.385638 7.226676 9.370378 4.968752 8.062650 40 H 7.080457 6.352928 7.471961 2.715958 5.603374 41 H 3.370851 5.078033 4.009124 3.171221 4.529680 42 H 3.392097 7.805708 4.589863 6.932836 6.068853 43 H 2.137197 7.919110 3.974489 6.554144 4.569026 44 H 2.784328 5.161053 2.708199 3.634637 2.580657 45 H 4.090871 4.597302 3.803146 2.545205 3.048406 46 H 4.263318 7.282320 6.129574 2.637093 3.063332 47 H 4.439145 8.512260 6.751772 3.889865 2.521345 48 H 3.086529 7.768249 5.615622 3.735126 2.482935 36 37 38 39 40 36 H 0.000000 37 H 2.326109 0.000000 38 H 4.728570 2.464890 0.000000 39 H 6.301709 4.962036 4.304054 0.000000 40 H 4.754039 4.300011 4.961699 2.480047 0.000000 41 H 8.193637 8.743150 10.008930 7.269816 5.398216 42 H 11.085447 12.184637 13.843012 11.518048 9.459371 43 H 9.705011 11.105807 13.066800 11.491557 9.196131 44 H 5.978328 7.015945 8.970794 8.255509 6.074833 45 H 4.762088 5.419479 7.242070 6.628797 4.570187 46 H 5.819558 6.867198 8.431477 6.313949 3.971804 47 H 5.435346 7.015079 8.902826 7.514506 5.115485 48 H 6.733437 8.114331 9.911774 8.023818 5.638274 41 42 43 44 45 41 H 0.000000 42 H 4.292843 0.000000 43 H 4.956668 2.525543 0.000000 44 H 4.448038 5.935274 4.493581 0.000000 45 H 4.541763 7.160239 6.059355 1.774412 0.000000 46 H 3.525917 6.463372 6.099652 4.760782 4.392733 47 H 4.919666 6.934749 6.023509 4.926469 4.839244 48 H 3.562681 5.197695 4.597263 4.425899 4.740422 46 47 48 46 H 0.000000 47 H 1.776759 0.000000 48 H 1.773168 1.774089 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): 0.2333914 0.0738606 0.0661335 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 3135.3307220413 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2763440495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2795 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2427 95. Error on total polarization charges = 0.01218 SCF Done: E(RAPFD) = -1794.65059512 A.U. after 16 cycles NFock= 16 Conv=0.24D-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 0.10761199D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2795 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2427 95. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 14 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 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 Iteration 8 Dimension 136 NMult 134 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8767 1.0756 -1.4952 6.9145 0.7076 2 -0.4326 0.3022 -0.4340 0.4668 0.0525 3 -0.0343 -0.3085 0.8448 0.8100 0.0916 4 -0.1043 0.0923 -0.1467 0.0409 0.0048 5 -0.0111 -0.4317 0.6883 0.6603 0.0786 6 -0.1316 0.3405 -0.6866 0.6047 0.0752 7 0.2221 -0.2198 0.3603 0.2275 0.0286 8 0.2699 -0.1179 0.2727 0.1611 0.0207 9 0.2677 -0.2022 -0.0391 0.1140 0.0147 10 0.2451 -0.0505 -0.1002 0.0727 0.0095 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2883 -0.1648 0.2290 0.1627 0.7067 2 0.0732 -0.0509 0.0733 0.0133 0.0526 3 0.0065 0.0524 -0.1435 0.0234 0.0920 4 0.0184 -0.0164 0.0260 0.0013 0.0048 5 0.0028 0.0777 -0.1243 0.0215 0.0802 6 0.0251 -0.0640 0.1293 0.0215 0.0766 7 -0.0417 0.0412 -0.0678 0.0080 0.0284 8 -0.0520 0.0232 -0.0533 0.0061 0.0210 9 -0.0518 0.0395 0.0079 0.0043 0.0148 10 -0.0478 0.0109 0.0195 0.0028 0.0094 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4513 4.6155 -3.4545 2 1.6433 1.1302 -0.9153 3 -2.7990 -0.6324 -0.3051 4 0.5800 0.3649 -0.2017 5 -3.0022 -0.8752 -0.3172 6 2.4058 -0.0343 -0.6003 7 -1.5084 -1.0839 0.4043 8 -1.3262 -0.7354 0.5468 9 -0.6948 -1.1236 0.3327 10 0.1358 -0.5282 0.7842 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0425 -4.0534 7.6062 3.2822 5.1650 0.0241 2 0.0722 -1.3069 2.2034 0.8021 1.3360 0.1513 3 -0.3290 1.5514 -3.5698 0.3004 -0.0620 -1.3503 4 0.0620 -0.4128 0.8164 0.1675 0.3676 0.0447 5 -0.7145 2.3181 -1.8165 0.4188 -0.0494 -1.1387 6 0.0012 -2.2982 1.6174 0.5836 0.0478 2.0780 7 -0.2256 0.8980 -2.5877 -0.1601 -1.0932 0.1683 8 -0.2947 0.5220 -0.8135 -0.7083 -0.8425 -0.5851 9 -0.2008 1.0174 0.0521 -0.5126 -0.9304 0.8851 10 -0.1790 0.3305 0.5959 -0.6376 -0.4992 0.3888 <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 1 117.7632 83.3542 -109.5662 30.5171 89.64 2 4.5649 11.4567 -34.2589 -6.0791 90.98 3 -60.9815 125.2089 -95.5036 -10.4254 90.97 4 -1.6936 3.8083 -4.3006 -0.7287 91.22 5 -152.0044 157.8844 -152.6587 -48.9262 94.61 6 5.8652 -77.0962 13.9343 -19.0989 92.39 7 -30.3028 33.1618 -37.0256 -11.3889 93.07 8 20.3190 59.6471 3.7258 27.8973 79.54 9 -16.5057 -5.8728 1.3001 -7.0261 93.70 10 4.5620 4.7076 1.5615 3.6104 86.57 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 7234.5430 -3510.5629 -3652.7228 23.7524 2 502.7373 -241.5744 -280.8946 -6.5772 3 -67.8012 -137.9807 182.2696 -7.8375 4 42.7817 -23.8114 -20.9220 -0.6506 5 -23.6322 -267.1657 154.3997 -45.4661 6 223.9480 8.2638 -291.4857 -19.7579 7 236.9271 -168.4805 -103.0158 -11.5231 8 253.1486 -61.2933 -105.4329 28.8075 9 131.5179 -160.6408 9.1936 -6.6431 10 -23.5448 -18.8813 55.5840 4.3860 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5411 -0.1773 -0.3423 1.0607 0.7071 2 -0.0316 -0.0154 -0.0318 0.0788 0.0525 3 -0.0002 -0.0162 -0.1212 0.1377 0.0918 4 -0.0019 -0.0015 -0.0038 0.0072 0.0048 5 -0.0000 -0.0335 -0.0855 0.1191 0.0794 6 -0.0033 -0.0218 -0.0888 0.1139 0.0759 7 -0.0093 -0.0091 -0.0244 0.0427 0.0285 8 -0.0140 -0.0027 -0.0145 0.0313 0.0209 9 -0.0139 -0.0080 -0.0003 0.0222 0.0148 10 -0.0117 -0.0006 -0.0020 0.0142 0.0095 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1769 eV 296.84 nm f=0.7076 =0.000 113 -> 114 0.69904 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.49709806 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 4.5900 eV 270.12 nm f=0.0525 =0.000 111 -> 114 0.13023 112 -> 114 0.67935 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6135 eV 268.74 nm f=0.0916 =0.000 109 -> 114 0.37164 113 -> 115 0.53040 113 -> 116 0.14551 113 -> 117 -0.17794 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8023 eV 258.18 nm f=0.0048 =0.000 111 -> 114 0.69177 112 -> 114 -0.13356 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8584 eV 255.19 nm f=0.0786 =0.000 109 -> 114 -0.38864 113 -> 115 0.43097 113 -> 116 -0.13573 113 -> 117 0.31959 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0794 eV 244.09 nm f=0.0752 =0.000 110 -> 114 -0.15272 110 -> 118 -0.20024 112 -> 115 0.42612 112 -> 116 -0.40359 113 -> 116 0.18572 113 -> 117 0.11599 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1318 eV 241.60 nm f=0.0286 =0.000 106 -> 114 -0.16905 110 -> 114 0.63304 112 -> 116 -0.15888 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2515 eV 236.09 nm f=0.0207 =0.000 105 -> 114 0.11019 106 -> 114 0.17989 106 -> 115 0.10515 110 -> 114 0.19618 111 -> 115 0.15340 112 -> 115 0.43353 112 -> 116 0.25533 112 -> 117 0.13942 113 -> 116 -0.20581 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2748 eV 235.05 nm f=0.0147 =0.000 104 -> 114 -0.20392 105 -> 114 0.29495 106 -> 114 0.34717 107 -> 114 -0.23367 109 -> 114 -0.15121 112 -> 115 -0.22680 113 -> 116 0.20120 113 -> 117 -0.12261 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3505 eV 231.72 nm f=0.0095 =0.000 111 -> 115 0.26503 111 -> 116 -0.16564 112 -> 116 0.20345 113 -> 116 0.50591 113 -> 117 0.18353 113 -> 119 0.13625 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00587 -24.76395 -24.75228 -19.17708 -14.44611 Alpha occ. eigenvalues -- -14.38254 -14.37916 -14.36055 -14.34792 -10.30504 Alpha occ. eigenvalues -- -10.30034 -10.29633 -10.29520 -10.26705 -10.26589 Alpha occ. eigenvalues -- -10.25877 -10.25618 -10.25514 -10.24986 -10.24712 Alpha occ. eigenvalues -- -10.24428 -10.24269 -10.24153 -10.23663 -10.23553 Alpha occ. eigenvalues -- -10.23131 -10.23090 -10.22870 -10.22729 -10.22413 Alpha occ. eigenvalues -- -10.20176 -8.03906 -5.98484 -5.98123 -5.97876 Alpha occ. eigenvalues -- -1.27282 -1.26375 -1.11229 -1.07133 -1.01916 Alpha occ. eigenvalues -- -0.93956 -0.93386 -0.91085 -0.91011 -0.87257 Alpha occ. eigenvalues -- -0.85672 -0.84521 -0.83035 -0.80722 -0.79573 Alpha occ. eigenvalues -- -0.78700 -0.76763 -0.76060 -0.70143 -0.68895 Alpha occ. eigenvalues -- -0.67371 -0.66268 -0.65505 -0.64785 -0.63373 Alpha occ. eigenvalues -- -0.61984 -0.61692 -0.58944 -0.58607 -0.57350 Alpha occ. eigenvalues -- -0.56523 -0.56138 -0.54875 -0.54175 -0.52542 Alpha occ. eigenvalues -- -0.51501 -0.50954 -0.50418 -0.49609 -0.49382 Alpha occ. eigenvalues -- -0.48461 -0.48294 -0.47174 -0.46808 -0.46643 Alpha occ. eigenvalues -- -0.45883 -0.45713 -0.45299 -0.45071 -0.44656 Alpha occ. eigenvalues -- -0.43478 -0.43093 -0.42588 -0.42106 -0.41151 Alpha occ. eigenvalues -- -0.40604 -0.40107 -0.39886 -0.39108 -0.38732 Alpha occ. eigenvalues -- -0.38323 -0.38258 -0.37363 -0.37017 -0.36446 Alpha occ. eigenvalues -- -0.35406 -0.34970 -0.32489 -0.32146 -0.31000 Alpha occ. eigenvalues -- -0.30785 -0.30607 -0.29827 -0.29409 -0.28725 Alpha occ. eigenvalues -- -0.27554 -0.26624 -0.25443 Alpha virt. eigenvalues -- -0.08173 -0.05306 -0.04072 -0.03493 -0.02234 Alpha virt. eigenvalues -- -0.01507 -0.00874 -0.00237 0.00450 0.00824 Alpha virt. eigenvalues -- 0.00937 0.01137 0.01668 0.01977 0.02074 Alpha virt. eigenvalues -- 0.02588 0.02931 0.03033 0.03186 0.03318 Alpha virt. eigenvalues -- 0.03755 0.04001 0.04739 0.04786 0.05128 Alpha virt. eigenvalues -- 0.05487 0.05749 0.05959 0.06222 0.06615 Alpha virt. eigenvalues -- 0.06979 0.07277 0.07712 0.07843 0.08164 Alpha virt. eigenvalues -- 0.08291 0.08677 0.08765 0.09033 0.09211 Alpha virt. eigenvalues -- 0.09410 0.09704 0.10221 0.10387 0.10445 Alpha virt. eigenvalues -- 0.10631 0.10893 0.11056 0.11326 0.11459 Alpha virt. eigenvalues -- 0.11733 0.12048 0.12232 0.12551 0.12751 Alpha virt. eigenvalues -- 0.12846 0.13007 0.13069 0.13104 0.13289 Alpha virt. eigenvalues -- 0.13506 0.13646 0.13782 0.13930 0.14179 Alpha virt. eigenvalues -- 0.14449 0.14605 0.14727 0.15044 0.15302 Alpha virt. eigenvalues -- 0.15431 0.15644 0.15878 0.16048 0.16260 Alpha virt. eigenvalues -- 0.16377 0.16545 0.16973 0.17006 0.17324 Alpha virt. eigenvalues -- 0.17502 0.17792 0.17934 0.18230 0.18414 Alpha virt. eigenvalues -- 0.18680 0.19046 0.19126 0.19323 0.19392 Alpha virt. eigenvalues -- 0.19630 0.19911 0.20107 0.20721 0.21001 Alpha virt. eigenvalues -- 0.21122 0.21199 0.21434 0.21488 0.21677 Alpha virt. eigenvalues -- 0.22139 0.22220 0.22536 0.22792 0.23087 Alpha virt. eigenvalues -- 0.23483 0.23568 0.23740 0.24005 0.24196 Alpha virt. eigenvalues -- 0.24649 0.24906 0.24963 0.25260 0.25421 Alpha virt. eigenvalues -- 0.25614 0.25747 0.25862 0.26191 0.26481 Alpha virt. eigenvalues -- 0.26673 0.26908 0.27008 0.27178 0.27241 Alpha virt. eigenvalues -- 0.27354 0.27672 0.27880 0.27950 0.28257 Alpha virt. eigenvalues -- 0.28471 0.28638 0.28669 0.28880 0.29253 Alpha virt. eigenvalues -- 0.29457 0.29774 0.29903 0.30130 0.30292 Alpha virt. eigenvalues -- 0.30624 0.30768 0.30865 0.31205 0.31479 Alpha virt. eigenvalues -- 0.31593 0.31885 0.32116 0.32570 0.32780 Alpha virt. eigenvalues -- 0.33144 0.33584 0.33863 0.34015 0.34102 Alpha virt. eigenvalues -- 0.34542 0.34689 0.34997 0.35473 0.35519 Alpha virt. eigenvalues -- 0.36103 0.36202 0.36435 0.36958 0.37080 Alpha virt. eigenvalues -- 0.37531 0.37933 0.38037 0.38423 0.38802 Alpha virt. eigenvalues -- 0.38912 0.39097 0.39649 0.39959 0.40263 Alpha virt. eigenvalues -- 0.40590 0.41047 0.41301 0.41460 0.41816 Alpha virt. eigenvalues -- 0.41887 0.42077 0.42458 0.42808 0.43129 Alpha virt. eigenvalues -- 0.43572 0.43899 0.44040 0.44601 0.45116 Alpha virt. eigenvalues -- 0.45387 0.45477 0.45794 0.46064 0.46458 Alpha virt. eigenvalues -- 0.46687 0.47211 0.47280 0.47577 0.48046 Alpha virt. eigenvalues -- 0.48288 0.48560 0.48874 0.49540 0.49590 Alpha virt. eigenvalues -- 0.49837 0.50083 0.50258 0.51103 0.51174 Alpha virt. eigenvalues -- 0.51417 0.51892 0.52185 0.52537 0.52976 Alpha virt. eigenvalues -- 0.53288 0.53616 0.53880 0.54500 0.54901 Alpha virt. eigenvalues -- 0.55240 0.55298 0.56005 0.56258 0.56379 Alpha virt. eigenvalues -- 0.56818 0.56883 0.57731 0.58252 0.58367 Alpha virt. eigenvalues -- 0.58931 0.59137 0.59413 0.59654 0.60124 Alpha virt. eigenvalues -- 0.60335 0.60411 0.60892 0.61422 0.61820 Alpha virt. eigenvalues -- 0.62063 0.62274 0.62482 0.63302 0.63647 Alpha virt. eigenvalues -- 0.63791 0.64214 0.64526 0.64919 0.65057 Alpha virt. eigenvalues -- 0.65447 0.65813 0.65969 0.66391 0.66644 Alpha virt. eigenvalues -- 0.67141 0.67343 0.67528 0.67825 0.68224 Alpha virt. eigenvalues -- 0.68531 0.68815 0.69157 0.69369 0.69641 Alpha virt. eigenvalues -- 0.70188 0.70740 0.70929 0.71076 0.71738 Alpha virt. eigenvalues -- 0.72387 0.72626 0.72776 0.73118 0.73643 Alpha virt. eigenvalues -- 0.73866 0.74209 0.74333 0.74503 0.74798 Alpha virt. eigenvalues -- 0.74931 0.75552 0.75870 0.76527 0.76605 Alpha virt. eigenvalues -- 0.76815 0.76950 0.77338 0.77864 0.78036 Alpha virt. eigenvalues -- 0.78285 0.78690 0.78879 0.79373 0.79693 Alpha virt. eigenvalues -- 0.80118 0.80314 0.80763 0.81301 0.81584 Alpha virt. eigenvalues -- 0.81703 0.82162 0.82242 0.82539 0.82832 Alpha virt. eigenvalues -- 0.82958 0.83829 0.84072 0.84131 0.84392 Alpha virt. eigenvalues -- 0.85161 0.85299 0.85961 0.86250 0.86782 Alpha virt. eigenvalues -- 0.87060 0.87695 0.88025 0.88521 0.88650 Alpha virt. eigenvalues -- 0.88725 0.89162 0.89501 0.89640 0.89877 Alpha virt. eigenvalues -- 0.90283 0.90391 0.90687 0.90959 0.91406 Alpha virt. eigenvalues -- 0.91578 0.91694 0.92229 0.92773 0.93121 Alpha virt. eigenvalues -- 0.93376 0.93560 0.94203 0.94700 0.94995 Alpha virt. eigenvalues -- 0.95155 0.95541 0.95812 0.96054 0.96465 Alpha virt. eigenvalues -- 0.96813 0.97318 0.97747 0.97802 0.98036 Alpha virt. eigenvalues -- 0.98673 0.98987 0.99563 0.99830 0.99949 Alpha virt. eigenvalues -- 1.00262 1.00657 1.01260 1.01674 1.02168 Alpha virt. eigenvalues -- 1.02670 1.03137 1.03622 1.04031 1.04365 Alpha virt. eigenvalues -- 1.05111 1.05393 1.05662 1.05712 1.06082 Alpha virt. eigenvalues -- 1.06543 1.07421 1.07699 1.07952 1.08353 Alpha virt. eigenvalues -- 1.08977 1.10157 1.10270 1.10501 1.10853 Alpha virt. eigenvalues -- 1.11268 1.11690 1.12077 1.12661 1.13029 Alpha virt. eigenvalues -- 1.13643 1.14582 1.15375 1.15657 1.16177 Alpha virt. eigenvalues -- 1.16676 1.16890 1.17505 1.17980 1.18706 Alpha virt. eigenvalues -- 1.18828 1.19199 1.19986 1.20429 1.20770 Alpha virt. eigenvalues -- 1.21232 1.21555 1.22346 1.22839 1.22891 Alpha virt. eigenvalues -- 1.23708 1.24362 1.24912 1.25336 1.25650 Alpha virt. eigenvalues -- 1.26336 1.27087 1.27487 1.27874 1.28356 Alpha virt. eigenvalues -- 1.29697 1.29809 1.30540 1.30954 1.30960 Alpha virt. eigenvalues -- 1.32429 1.32781 1.33783 1.34055 1.34736 Alpha virt. eigenvalues -- 1.35210 1.35449 1.35769 1.36372 1.36829 Alpha virt. eigenvalues -- 1.37270 1.38970 1.39446 1.39578 1.40011 Alpha virt. eigenvalues -- 1.40673 1.41573 1.41624 1.42381 1.42851 Alpha virt. eigenvalues -- 1.43502 1.43773 1.44211 1.44439 1.44749 Alpha virt. eigenvalues -- 1.45807 1.45922 1.46967 1.47123 1.47378 Alpha virt. eigenvalues -- 1.48058 1.48531 1.49315 1.49796 1.50244 Alpha virt. eigenvalues -- 1.50743 1.51683 1.52410 1.52553 1.52723 Alpha virt. eigenvalues -- 1.53349 1.53691 1.54634 1.56345 1.56560 Alpha virt. eigenvalues -- 1.57533 1.58052 1.58184 1.58355 1.60055 Alpha virt. eigenvalues -- 1.60692 1.60759 1.61924 1.63145 1.64120 Alpha virt. eigenvalues -- 1.64923 1.65621 1.66685 1.67246 1.67534 Alpha virt. eigenvalues -- 1.68511 1.69166 1.69663 1.71278 1.71715 Alpha virt. eigenvalues -- 1.72082 1.72785 1.73420 1.73857 1.74344 Alpha virt. eigenvalues -- 1.75893 1.76950 1.77811 1.78333 1.79265 Alpha virt. eigenvalues -- 1.79689 1.80214 1.81129 1.81761 1.82279 Alpha virt. eigenvalues -- 1.83510 1.84494 1.85074 1.86492 1.86789 Alpha virt. eigenvalues -- 1.87769 1.88058 1.89001 1.89298 1.90211 Alpha virt. eigenvalues -- 1.90666 1.91265 1.92952 1.94103 1.95969 Alpha virt. eigenvalues -- 1.96608 1.96915 1.99203 2.00050 2.00286 Alpha virt. eigenvalues -- 2.00508 2.01673 2.02449 2.02953 2.04300 Alpha virt. eigenvalues -- 2.04746 2.05518 2.06321 2.06761 2.07547 Alpha virt. eigenvalues -- 2.08638 2.09403 2.10195 2.10520 2.11014 Alpha virt. eigenvalues -- 2.11792 2.13459 2.14854 2.16017 2.16968 Alpha virt. eigenvalues -- 2.16999 2.17921 2.19047 2.19645 2.20156 Alpha virt. eigenvalues -- 2.22381 2.23291 2.25422 2.25717 2.27188 Alpha virt. eigenvalues -- 2.27685 2.29505 2.30504 2.30986 2.31684 Alpha virt. eigenvalues -- 2.33314 2.34509 2.35893 2.36721 2.37380 Alpha virt. eigenvalues -- 2.38130 2.39125 2.40033 2.41733 2.41855 Alpha virt. eigenvalues -- 2.42870 2.45179 2.45473 2.46530 2.47999 Alpha virt. eigenvalues -- 2.48396 2.50216 2.50658 2.51697 2.53065 Alpha virt. eigenvalues -- 2.54012 2.54225 2.54858 2.55815 2.56322 Alpha virt. eigenvalues -- 2.57714 2.59330 2.60698 2.61486 2.62179 Alpha virt. eigenvalues -- 2.64949 2.65159 2.66875 2.67889 2.68250 Alpha virt. eigenvalues -- 2.69669 2.70229 2.71409 2.74670 2.75502 Alpha virt. eigenvalues -- 2.77244 2.79342 2.79785 2.83377 2.83847 Alpha virt. eigenvalues -- 2.84612 2.85760 2.89040 2.89603 2.89794 Alpha virt. eigenvalues -- 2.90179 2.90549 2.91717 2.92020 2.93000 Alpha virt. eigenvalues -- 2.93520 2.94360 2.95386 2.96124 2.96704 Alpha virt. eigenvalues -- 2.97106 2.97565 2.98761 2.99009 3.00152 Alpha virt. eigenvalues -- 3.02630 3.03967 3.04559 3.04875 3.05621 Alpha virt. eigenvalues -- 3.07847 3.08410 3.09560 3.10890 3.11754 Alpha virt. eigenvalues -- 3.12030 3.14070 3.14608 3.14656 3.15629 Alpha virt. eigenvalues -- 3.15908 3.16677 3.18050 3.19161 3.19363 Alpha virt. eigenvalues -- 3.19789 3.20855 3.22418 3.23442 3.23944 Alpha virt. eigenvalues -- 3.25012 3.26463 3.27362 3.27755 3.28934 Alpha virt. eigenvalues -- 3.30070 3.30295 3.30877 3.31859 3.32387 Alpha virt. eigenvalues -- 3.34178 3.34558 3.34991 3.35470 3.36666 Alpha virt. eigenvalues -- 3.36919 3.37511 3.37779 3.39190 3.40479 Alpha virt. eigenvalues -- 3.40609 3.41421 3.41662 3.41821 3.42120 Alpha virt. eigenvalues -- 3.43208 3.43530 3.44780 3.44876 3.45441 Alpha virt. eigenvalues -- 3.46141 3.46596 3.47193 3.47682 3.48328 Alpha virt. eigenvalues -- 3.49026 3.49185 3.49805 3.50437 3.50777 Alpha virt. eigenvalues -- 3.51519 3.52979 3.53494 3.53763 3.54792 Alpha virt. eigenvalues -- 3.55400 3.56102 3.56370 3.57138 3.58242 Alpha virt. eigenvalues -- 3.58760 3.59111 3.59585 3.60139 3.60781 Alpha virt. eigenvalues -- 3.60941 3.61244 3.61898 3.62526 3.62997 Alpha virt. eigenvalues -- 3.64072 3.64185 3.64742 3.65135 3.66230 Alpha virt. eigenvalues -- 3.66318 3.67060 3.67486 3.68658 3.68990 Alpha virt. eigenvalues -- 3.69531 3.70101 3.70654 3.70964 3.71690 Alpha virt. eigenvalues -- 3.72596 3.73000 3.73159 3.73740 3.74679 Alpha virt. eigenvalues -- 3.75000 3.76387 3.77651 3.78447 3.78808 Alpha virt. eigenvalues -- 3.79003 3.79289 3.80045 3.81273 3.82219 Alpha virt. eigenvalues -- 3.82552 3.83771 3.84862 3.85818 3.86265 Alpha virt. eigenvalues -- 3.86947 3.88231 3.88811 3.89193 3.89340 Alpha virt. eigenvalues -- 3.90861 3.91079 3.92409 3.93239 3.93762 Alpha virt. eigenvalues -- 3.94526 3.96256 3.97772 3.99541 3.99913 Alpha virt. eigenvalues -- 4.01896 4.02523 4.03522 4.04111 4.04958 Alpha virt. eigenvalues -- 4.05936 4.06999 4.07857 4.08122 4.09008 Alpha virt. eigenvalues -- 4.09256 4.09656 4.10719 4.12453 4.13316 Alpha virt. eigenvalues -- 4.13997 4.14717 4.16838 4.17481 4.18378 Alpha virt. eigenvalues -- 4.19595 4.20942 4.21569 4.23339 4.24900 Alpha virt. eigenvalues -- 4.26731 4.26858 4.31943 4.33405 4.34948 Alpha virt. eigenvalues -- 4.37454 4.41564 4.43662 4.45128 4.52120 Alpha virt. eigenvalues -- 4.52675 4.53697 4.55718 4.58049 4.60543 Alpha virt. eigenvalues -- 4.67527 4.69262 4.70426 4.78014 4.81302 Alpha virt. eigenvalues -- 4.82830 4.82893 4.83143 4.85803 4.88206 Alpha virt. eigenvalues -- 4.91017 4.98230 5.00939 5.04159 5.04527 Alpha virt. eigenvalues -- 5.07769 5.09237 5.09999 5.12105 5.13129 Alpha virt. eigenvalues -- 5.13265 5.15476 5.17094 5.19421 5.20219 Alpha virt. eigenvalues -- 5.23135 5.24202 5.28761 5.29724 5.30479 Alpha virt. eigenvalues -- 5.34862 5.38016 5.39800 5.43603 5.49420 Alpha virt. eigenvalues -- 5.54367 5.57250 5.63604 5.65197 5.73070 Alpha virt. eigenvalues -- 5.76692 5.82185 5.96998 6.00082 6.39514 Alpha virt. eigenvalues -- 6.46440 6.54175 6.65485 6.81430 6.87059 Alpha virt. eigenvalues -- 7.02284 7.15866 7.19510 7.30871 7.54598 Alpha virt. eigenvalues -- 8.19576 8.27356 8.28272 8.28941 8.31398 Alpha virt. eigenvalues -- 8.32419 8.36976 8.37287 8.38969 8.40110 Alpha virt. eigenvalues -- 8.41986 8.43307 8.43905 8.44962 8.45709 Alpha virt. eigenvalues -- 8.48213 8.50597 8.51622 8.52004 8.52981 Alpha virt. eigenvalues -- 8.53603 8.54354 8.55311 8.56785 8.57641 Alpha virt. eigenvalues -- 8.58560 8.59905 8.61024 8.62165 8.64176 Alpha virt. eigenvalues -- 8.67783 8.68568 8.68977 8.70927 8.71818 Alpha virt. eigenvalues -- 8.72936 8.73056 8.76396 8.77432 8.78110 Alpha virt. eigenvalues -- 8.79238 8.80592 8.81679 8.83897 8.85849 Alpha virt. eigenvalues -- 8.86598 8.88873 8.89916 8.92718 8.93204 Alpha virt. eigenvalues -- 8.97472 9.00095 9.10153 9.17021 9.20999 Alpha virt. eigenvalues -- 9.23691 9.27269 9.30319 9.52780 9.60545 Alpha virt. eigenvalues -- 9.78078 9.82558 17.40415 17.79453 17.91194 Alpha virt. eigenvalues -- 23.77981 23.81662 23.94085 23.99294 24.06037 Alpha virt. eigenvalues -- 24.07827 24.09534 24.10925 24.11565 24.13364 Alpha virt. eigenvalues -- 24.14210 24.15250 24.16202 24.18610 24.21515 Alpha virt. eigenvalues -- 24.23718 24.25910 24.26782 24.27616 24.32466 Alpha virt. eigenvalues -- 24.32892 24.36581 35.70601 35.72135 35.82172 Alpha virt. eigenvalues -- 35.83208 35.95658 50.28070 66.97520 67.01119 Alpha virt. eigenvalues -- 189.54465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.377664 -0.007211 0.000008 0.015895 -0.016551 -0.006236 2 F -0.007211 9.254350 0.000182 -0.004113 -0.001350 -0.001698 3 F 0.000008 0.000182 9.315480 0.003012 0.000808 0.000152 4 O 0.015895 -0.004113 0.003012 8.502276 0.055935 -0.027278 5 N -0.016551 -0.001350 0.000808 0.055935 6.869121 -0.341253 6 N -0.006236 -0.001698 0.000152 -0.027278 -0.341253 7.533249 7 N 0.000259 -0.000361 0.001366 -0.004958 0.088222 -0.029441 8 N -0.248223 0.000180 -0.000030 0.034114 -0.013394 0.007973 9 N 0.000063 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.007799 -0.002540 0.001521 0.018590 0.029696 0.234633 11 C -0.014143 -0.007876 -0.016721 -0.033073 0.165763 -0.129688 12 C 0.237861 -0.068497 -0.001091 0.012529 -0.449195 -0.171751 13 C 0.135810 -0.098630 -0.040598 0.057625 -0.161676 0.033359 14 C 0.295876 -0.029739 0.003796 -0.078825 -0.015157 -0.028748 15 C -0.165937 -0.028987 -0.003119 0.112688 -0.008185 -0.000270 16 C -1.880218 0.026368 0.000176 0.028643 0.004421 -0.002388 17 C -3.713623 -0.002286 -0.000003 -0.066317 0.000922 0.022345 18 C 3.108769 0.005573 0.000015 -0.029944 0.008749 -0.012179 19 C -0.018392 -0.000000 -0.000000 -0.000503 -0.000260 0.000228 20 C 0.321221 -0.000030 -0.000002 0.008319 0.001274 -0.000403 21 C -0.259475 -0.000025 -0.000000 0.000517 -0.000572 0.002135 22 C -0.037953 -0.000003 -0.000000 0.003189 -0.000492 0.000280 23 C -0.044181 -0.000002 0.000000 0.000720 -0.000843 0.000448 24 C -0.066055 -0.000002 0.000002 -0.005866 0.001647 -0.001717 25 C 0.361121 0.000092 -0.000003 0.032026 -0.000302 -0.009331 26 C -0.040068 0.053510 -0.071969 -0.089219 0.032520 0.123265 27 C 0.056843 0.013589 -0.024221 -0.039091 0.213291 0.059609 28 C 0.023584 -0.005319 0.303768 0.083562 0.095742 -0.008684 29 C -0.007043 0.084692 -0.186961 0.029802 0.029166 0.014977 30 C -0.024773 -0.012345 0.035841 -0.015119 0.036031 -0.017449 31 C -0.110414 0.142125 0.018745 -0.063922 0.096134 -0.006666 32 H 0.000568 -0.000052 -0.000039 0.001468 0.021892 -0.052879 33 H -0.000628 0.003844 -0.002252 -0.001832 -0.074356 0.010963 34 H -0.003299 -0.002006 0.000476 -0.001967 -0.099031 0.140210 35 H -0.177822 0.016275 0.000171 -0.012258 -0.001841 -0.006334 36 H -0.200935 -0.000042 -0.000000 0.000026 -0.000932 0.000583 37 H 0.012985 0.000003 0.000000 -0.000394 0.000304 -0.000125 38 H 0.000726 -0.000000 -0.000000 0.000046 0.000007 0.000005 39 H 0.000070 0.000000 -0.000000 -0.000385 -0.000143 0.000487 40 H 0.004365 0.000058 -0.000010 0.003336 0.004908 -0.010172 41 H 0.000129 -0.001280 -0.026040 -0.005927 0.015120 -0.017404 42 H 0.000034 -0.001496 -0.014772 -0.000607 -0.000070 -0.000210 43 H 0.001120 -0.025466 -0.001498 0.000173 -0.001438 0.000272 44 H -0.002970 0.004096 -0.000108 0.006734 0.020018 -0.017209 45 H -0.113397 -0.003104 0.000033 0.000360 -0.083674 0.047632 46 H -0.006255 -0.001902 0.000609 -0.015420 -0.003317 0.002662 47 H -0.008010 0.000510 -0.000179 -0.000966 -0.000635 0.000602 48 H -0.000346 0.003845 -0.001174 0.006978 0.002207 -0.002507 7 8 9 10 11 12 1 S 0.000259 -0.248223 0.000063 0.007799 -0.014143 0.237861 2 F -0.000361 0.000180 0.000000 -0.002540 -0.007876 -0.068497 3 F 0.001366 -0.000030 0.000000 0.001521 -0.016721 -0.001091 4 O -0.004958 0.034114 0.000000 0.018590 -0.033073 0.012529 5 N 0.088222 -0.013394 0.000000 0.029696 0.165763 -0.449195 6 N -0.029441 0.007973 0.000000 0.234633 -0.129688 -0.171751 7 N 6.984347 -0.000543 0.000000 0.283886 0.047074 0.074457 8 N -0.000543 7.140959 0.000039 0.001591 0.005204 0.220615 9 N 0.000000 0.000039 7.026382 0.000000 -0.000000 -0.000004 10 C 0.283886 0.001591 0.000000 5.113241 -0.354382 -0.046174 11 C 0.047074 0.005204 -0.000000 -0.354382 6.735668 -1.443375 12 C 0.074457 0.220615 -0.000004 -0.046174 -1.443375 15.117028 13 C 0.005804 -0.012172 -0.000007 -0.049780 0.445232 -3.218054 14 C 0.009060 -0.321383 0.000029 -0.036031 -0.059258 0.936349 15 C 0.000695 0.146636 -0.000000 0.001229 -0.014868 -0.216357 16 C 0.004132 0.422818 -0.000186 -0.021015 0.022677 0.219893 17 C -0.000624 0.149841 -0.000237 -0.006481 0.008679 -0.064415 18 C 0.001289 -0.334055 -0.004838 0.002839 -0.017543 -0.183128 19 C -0.000005 -0.001831 -0.461742 -0.000268 0.000095 0.001528 20 C 0.000173 -0.232610 0.034287 -0.000307 -0.000599 -0.000237 21 C -0.000080 -0.098956 0.003620 -0.000792 0.000111 -0.002562 22 C -0.000016 -0.029985 -0.054298 -0.000081 0.000257 0.005876 23 C 0.000006 0.020434 0.777323 -0.000162 -0.000222 0.007934 24 C -0.000039 0.047624 -0.031757 -0.001384 0.002126 -0.002443 25 C -0.000094 0.116396 0.006061 0.003754 -0.000103 0.037467 26 C -0.016666 0.036656 -0.000003 0.030633 0.351556 -2.430008 27 C 0.001993 -0.038143 0.000001 0.055287 -0.043799 -1.598809 28 C 0.021717 -0.006106 0.000000 0.033603 -0.228081 0.283697 29 C -0.013291 0.001032 -0.000000 -0.003700 0.084738 -0.277006 30 C 0.009661 -0.008987 0.000000 0.006971 -0.064310 -0.523339 31 C -0.000699 0.001981 -0.000000 0.006049 -0.026941 -0.788861 32 H -0.024690 0.000260 0.000000 0.415312 -0.035833 0.066294 33 H -0.020127 0.000363 0.000000 -0.035027 0.400763 0.113137 34 H 0.001044 -0.014844 -0.000034 -0.003348 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0.000510 0.003845 3 F -0.001498 -0.000108 0.000033 0.000609 -0.000179 -0.001174 4 O 0.000173 0.006734 0.000360 -0.015420 -0.000966 0.006978 5 N -0.001438 0.020018 -0.083674 -0.003317 -0.000635 0.002207 6 N 0.000272 -0.017209 0.047632 0.002662 0.000602 -0.002507 7 N 0.000243 -0.008163 0.006313 0.000066 0.000055 0.000164 8 N -0.000205 0.019843 -0.046256 -0.017270 0.011227 0.009344 9 N -0.000000 -0.000000 -0.000007 0.000001 0.000000 -0.000000 10 C -0.000046 0.000242 -0.034447 -0.001527 0.000236 0.001244 11 C 0.000152 0.057058 0.019915 0.005736 -0.001083 -0.010236 12 C 0.002290 0.493892 0.119349 -0.033741 -0.032437 0.028793 13 C 0.004241 -0.202653 -0.026684 -0.014175 -0.028180 -0.000244 14 C -0.002500 0.036797 0.082894 -0.003359 -0.094758 -0.146789 15 C 0.003658 0.004242 -0.080357 0.316988 0.544261 0.510920 16 C -0.002840 0.002409 0.235226 0.042376 0.014061 -0.096878 17 C -0.000063 -0.003751 0.078206 -0.002470 0.017061 -0.009658 18 C -0.000509 -0.000297 -0.091729 -0.025042 -0.040665 0.005512 19 C 0.000000 0.000095 0.001806 0.000101 -0.000022 -0.000008 20 C -0.000024 -0.001610 0.006839 -0.002437 -0.004296 0.003285 21 C -0.000016 -0.000483 0.002469 0.002571 -0.002219 0.000202 22 C -0.000001 -0.000089 -0.001930 0.000808 -0.000295 0.000083 23 C 0.000001 0.000048 0.005370 0.001223 -0.000211 -0.000146 24 C 0.000007 0.000799 0.005497 -0.000371 0.002210 -0.001712 25 C 0.000026 0.000906 -0.018950 0.006451 0.002435 -0.002684 26 C -0.004412 -0.036745 -0.060887 0.063967 0.018844 -0.014954 27 C 0.013736 -0.023630 0.020372 0.015937 -0.002765 0.033033 28 C -0.009304 -0.007115 0.005729 -0.010806 -0.008512 -0.003955 29 C -0.101635 0.008865 0.000140 -0.003297 0.002943 0.014218 30 C 0.396891 0.037345 -0.017229 0.002313 0.005382 0.024106 31 C -0.025159 0.012329 -0.035300 -0.000805 0.015806 0.060840 32 H -0.000044 0.002273 -0.006310 -0.000126 0.000009 0.000042 33 H -0.000293 -0.020975 0.019284 0.000253 -0.000333 -0.000587 34 H 0.000109 -0.007781 0.037013 0.014381 0.001642 -0.007274 35 H -0.006626 -0.025707 0.033059 0.007313 -0.033883 -0.016762 36 H -0.000002 -0.000850 -0.001462 -0.000583 0.001311 -0.000412 37 H 0.000000 0.000233 0.000625 0.000416 -0.000369 0.000005 38 H 0.000000 -0.000008 -0.000203 -0.000048 0.000032 0.000000 39 H -0.000000 0.000000 0.000005 0.000324 -0.000042 -0.000028 40 H 0.000005 0.000895 -0.005731 -0.009331 0.002135 0.001428 41 H 0.001250 0.000702 -0.006882 -0.001759 -0.000284 -0.000859 42 H 0.000292 -0.000043 -0.000318 -0.000086 0.000065 -0.000759 43 H 0.692931 -0.003015 0.000632 0.000312 0.000247 -0.001772 44 H -0.003015 0.754013 -0.119918 -0.003804 0.001472 0.003759 45 H 0.000632 -0.119918 0.880801 0.009735 -0.004664 -0.007176 46 H 0.000312 -0.003804 0.009735 0.678784 -0.026385 -0.053933 47 H 0.000247 0.001472 -0.004664 -0.026385 0.622636 -0.008505 48 H -0.001772 0.003759 -0.007176 -0.053933 -0.008505 0.653073 Mulliken charges: 1 1 S -0.788610 2 F -0.302930 3 F -0.295372 4 O -0.520578 5 N 0.480770 6 N -0.334050 7 N -0.423181 8 N -0.009725 9 N -0.284496 10 C 0.353170 11 C 0.183893 12 C -0.517603 13 C -0.046423 14 C -0.082786 15 C -0.431478 16 C 1.195890 17 C 0.661656 18 C -0.314290 19 C -0.825916 20 C 0.810233 21 C -0.202382 22 C -0.343492 23 C 1.192640 24 C -0.509670 25 C 0.031873 26 C 0.533434 27 C -0.316498 28 C -0.088582 29 C 0.177485 30 C -0.338270 31 C 0.208004 32 H -0.014200 33 H 0.014229 34 H 0.547230 35 H 0.078200 36 H 0.008015 37 H 0.005418 38 H 0.046506 39 H 0.062359 40 H -0.041550 41 H 0.014656 42 H 0.067247 43 H 0.068281 44 H 0.017859 45 H 0.147311 46 H 0.064923 47 H 0.034520 48 H 0.026277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.788610 2 F -0.302930 3 F -0.295372 4 O 0.026652 5 N 0.480770 6 N -0.334050 7 N -0.423181 8 N -0.009725 9 N -0.284496 10 C 0.338971 11 C 0.198122 12 C -0.352432 13 C -0.046423 14 C -0.004586 15 C -0.305758 16 C 1.195890 17 C 0.669671 18 C -0.314290 19 C -0.825916 20 C 0.810233 21 C -0.196964 22 C -0.296986 23 C 1.192640 24 C -0.447311 25 C -0.009677 26 C 0.533434 27 C -0.301841 28 C -0.088582 29 C 0.244732 30 C -0.269989 31 C 0.208004 Electronic spatial extent (au): = 99733.0560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4263 Y= 0.6399 Z= -2.8332 Tot= 10.8233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.6060 YY= -195.8828 ZZ= -229.9991 XY= -85.0845 XZ= -79.3369 YZ= -5.2942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8899 YY= 13.6132 ZZ= -20.5031 XY= -85.0845 XZ= -79.3369 YZ= -5.2942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -299.1882 YYY= -5094.8251 ZZZ= -3857.3314 XYY= -889.0236 XXY= -1691.7480 XXZ= -1213.0950 XZZ= -903.8830 YZZ= -1558.1803 YYZ= -1189.9737 XYZ= -491.7829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4227.2739 YYYY= -93248.1471 ZZZZ= -58009.3014 XXXY= -2185.6641 XXXZ= -2783.9946 YYYX= -10484.1711 YYYZ= -27017.7745 ZZZX= -11414.3709 ZZZY= -23942.7855 XXYY= -16239.0952 XXZZ= -10845.4692 YYZZ= -21680.2154 XXYZ= -8472.7278 YYXZ= -4394.7208 ZZXY= -4886.1699 N-N= 3.135276344049D+03 E-N=-1.047761762178D+04 KE= 1.788460380800D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\27-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,-2.996033 ,7.975383,6.694663\F,0,-2.036657,10.788268,2.824817\F,0,2.442098,9.510 217,0.03611\O,0,1.048094,8.39655,4.482557\N,0,1.087732,11.140178,5.107 579\N,0,2.084954,10.850288,5.968431\N,0,2.744819,12.432051,4.489429\N, 0,-0.526545,7.362006,6.472478\N,0,3.81508,4.284332,11.924575\C,0,3.051 665,11.652169,5.55811\C,0,1.500522,12.074893,4.231079\C,0,-0.14777,10. 400166,5.136145\C,0,-0.088379,9.16623,4.192635\C,0,-1.387538,8.31368,4 .363319\C,0,-1.368858,7.090653,3.439339\C,0,-1.516091,7.867549,5.79140 7\C,0,-2.201058,7.29514,8.054646\C,0,-0.886213,7.038911,7.7607\C,0,3.0 19057,4.755521,11.219828\C,0,0.114872,6.460425,8.663598\C,0,-0.087489, 6.43024,10.051251\C,0,0.859755,5.869569,10.893228\C,0,2.038452,5.33313 ,10.354618\C,0,2.256421,5.367082,8.970446\C,0,1.300037,5.926927,8.1368 87\C,0,0.049266,9.649099,2.757729\C,0,1.190361,9.339219,2.018295\C,0,1 .33166,9.823195,0.725406\C,0,0.368001,10.619995,0.122751\C,0,-0.775743 ,10.93612,0.850174\C,0,-0.914295,10.45002,2.141071\H,0,4.012264,11.679 205,6.054001\H,0,0.868779,12.458164,3.442391\H,0,0.877237,7.968551,5.3 43916\H,0,-2.246353,8.943782,4.116342\H,0,-2.738767,7.101297,8.972086\ H,0,-0.984115,6.866192,10.480961\H,0,0.700711,5.851253,11.96654\H,0,3. 170895,4.952751,8.558349\H,0,1.460656,5.94962,7.064371\H,0,1.965619,8. 728229,2.463819\H,0,0.514323,10.982065,-0.88916\H,0,-1.561646,11.55504 5,0.430087\H,0,-0.969829,11.060778,4.857019\H,0,-0.293872,10.073089,6. 167015\H,0,-0.484268,6.483148,3.642698\H,0,-2.260348,6.477192,3.593927 \H,0,-1.340818,7.403444,2.392297\\Version=ES64L-G16RevA.03\HF=-1794.65 05951\RMSD=2.399e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 1 days 8 hours 21 minutes 31.3 seconds. Elapsed time: 0 days 8 hours 6 minutes 6.7 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 04:17:00 2024.