Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-58586.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= 58588. 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 27-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=ac etonitrile) ---------------------------------------------------------------------- 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=2,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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 -2.96449 7.9766 6.69539 F -1.99477 10.81513 2.80021 F 2.38699 9.36014 -0.03606 O 1.08103 8.4264 4.47961 N 1.11183 11.20407 5.09052 N 2.12245 10.93159 5.94079 N 2.69128 12.62306 4.55282 N -0.48972 7.38088 6.49046 N 3.76553 4.2124 11.9704 C 3.04268 11.80729 5.57898 C 1.46798 12.2095 4.27197 C -0.11035 10.43393 5.11618 C -0.05526 9.19369 4.18424 C -1.3529 8.34285 4.37904 C -1.36613 7.11894 3.45616 C -1.47602 7.8942 5.80848 C -2.18397 7.27735 8.05051 C -0.86469 7.0318 7.76919 C 2.98043 4.69247 11.26012 C 0.12288 6.4372 8.67939 C -0.1154 6.36027 10.05925 C 0.81545 5.78663 10.90869 C 2.01518 5.28216 10.38729 C 2.26872 5.36024 9.01161 C 1.32809 5.93324 8.17089 C 0.06897 9.64665 2.73486 C 1.18537 9.28943 1.9783 C 1.29991 9.71991 0.66579 C 0.33611 10.50572 0.05441 C -0.78238 10.86907 0.79688 C -0.89502 10.4386 2.10845 H 4.00006 11.86224 6.07989 H 0.81336 12.606 3.50831 H 0.89801 7.97986 5.32946 H -2.21152 8.97731 4.14247 H -2.73396 7.06999 8.9573 H -1.02931 6.76691 10.4796 H 0.62371 5.73408 11.97493 H 3.19713 4.96964 8.60887 H 1.51896 5.98738 7.10496 H 1.9583 8.67542 2.42341 H 0.45968 10.82343 -0.97475 H -1.56917 11.48195 0.3711 H -0.94153 11.08443 4.83918 H -0.25136 10.10964 6.1487 H -0.48524 6.49889 3.63814 H -2.26059 6.51715 3.63575 H -1.36567 7.42728 2.40781 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964491 7.976604 6.695390 2 9 0 -1.994765 10.815135 2.800208 3 9 0 2.386987 9.360138 -0.036061 4 8 0 1.081034 8.426398 4.479610 5 7 0 1.111828 11.204075 5.090519 6 7 0 2.122450 10.931595 5.940791 7 7 0 2.691275 12.623056 4.552815 8 7 0 -0.489715 7.380878 6.490457 9 7 0 3.765528 4.212400 11.970404 10 6 0 3.042682 11.807289 5.578979 11 6 0 1.467979 12.209504 4.271972 12 6 0 -0.110352 10.433935 5.116185 13 6 0 -0.055259 9.193687 4.184244 14 6 0 -1.352900 8.342847 4.379039 15 6 0 -1.366134 7.118941 3.456155 16 6 0 -1.476023 7.894200 5.808478 17 6 0 -2.183966 7.277348 8.050514 18 6 0 -0.864691 7.031799 7.769188 19 6 0 2.980429 4.692467 11.260116 20 6 0 0.122879 6.437200 8.679386 21 6 0 -0.115401 6.360267 10.059252 22 6 0 0.815449 5.786629 10.908690 23 6 0 2.015182 5.282162 10.387289 24 6 0 2.268720 5.360235 9.011606 25 6 0 1.328085 5.933235 8.170889 26 6 0 0.068974 9.646647 2.734862 27 6 0 1.185372 9.289432 1.978296 28 6 0 1.299914 9.719913 0.665791 29 6 0 0.336108 10.505723 0.054411 30 6 0 -0.782378 10.869068 0.796875 31 6 0 -0.895021 10.438603 2.108454 32 1 0 4.000061 11.862238 6.079892 33 1 0 0.813355 12.605995 3.508312 34 1 0 0.898007 7.979862 5.329455 35 1 0 -2.211516 8.977307 4.142472 36 1 0 -2.733963 7.069990 8.957305 37 1 0 -1.029308 6.766909 10.479602 38 1 0 0.623713 5.734081 11.974932 39 1 0 3.197125 4.969641 8.608870 40 1 0 1.518958 5.987380 7.104963 41 1 0 1.958298 8.675422 2.423412 42 1 0 0.459676 10.823435 -0.974746 43 1 0 -1.569169 11.481950 0.371102 44 1 0 -0.941525 11.084433 4.839184 45 1 0 -0.251356 10.109638 6.148700 46 1 0 -0.485238 6.498889 3.638142 47 1 0 -2.260589 6.517147 3.635750 48 1 0 -1.365669 7.427284 2.407814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916306 0.000000 3 F 8.710047 5.418597 0.000000 4 O 4.634465 4.241108 4.792564 0.000000 5 N 5.441375 3.879139 5.595351 2.844231 0.000000 6 N 5.931135 5.179603 6.185646 3.081495 1.348542 7 N 7.626784 5.319697 5.638884 4.495573 2.190271 8 N 2.553704 5.260916 7.401913 2.757512 4.375112 9 N 9.342813 12.683437 13.136011 9.004237 10.161617 10 C 7.211564 5.837963 6.160126 4.060431 2.081023 11 C 6.590689 4.012599 5.246200 3.808508 1.344526 12 C 4.083929 3.009996 5.825408 2.419676 1.444818 13 C 4.031225 2.882071 4.878857 1.402546 2.495012 14 C 2.845495 3.002816 5.874925 2.437443 3.842878 15 C 3.712543 3.806218 5.595038 2.957285 5.049729 16 C 1.734630 4.225002 7.157545 2.930472 4.262360 17 C 1.713050 6.333834 9.519681 4.973117 5.919714 18 C 2.540641 6.346768 8.770204 4.068424 5.337582 19 C 8.183175 11.567613 12.236950 7.970270 9.162785 20 C 3.979681 7.629906 9.467247 4.744796 6.048230 21 C 4.695256 8.721902 10.824810 6.069000 7.046763 22 C 6.069253 9.946389 11.620124 6.954997 7.955355 23 C 6.759237 10.210645 11.198855 6.757183 7.996304 24 C 6.292594 9.301328 9.893103 5.599191 7.131885 25 C 4.977817 7.982386 8.956504 4.461215 6.108781 26 C 5.260868 2.372478 3.623988 2.357418 3.010357 27 C 6.418400 3.621682 2.346596 2.648072 3.654750 28 C 7.588171 4.075556 1.343042 4.033151 4.670796 29 C 7.835368 3.614984 2.350884 4.945796 5.143133 30 C 6.922459 2.342250 3.607704 4.795986 4.704851 31 C 5.602154 1.352678 4.066154 3.684582 3.675065 32 H 7.998873 6.913081 6.802014 4.783996 3.123128 33 H 6.772064 3.405015 5.057122 4.299314 2.134911 34 H 4.096911 4.775353 5.736810 0.977307 3.240117 35 H 2.843549 2.286103 6.225185 3.355302 4.111193 36 H 2.447724 7.244472 10.599507 6.036870 6.843450 37 H 4.419113 8.734605 11.356719 6.573230 7.301720 38 H 6.765921 10.809676 12.669703 7.977316 8.806488 39 H 7.118198 9.739922 9.729729 5.786000 7.456234 40 H 4.921999 7.361004 7.945011 3.610134 5.606928 41 H 6.555303 4.510771 2.588748 2.249346 3.771479 42 H 8.869067 4.502736 2.595553 5.990148 6.112089 43 H 7.364170 2.554668 4.507664 5.765398 5.434874 44 H 4.146865 2.310684 6.149813 3.359343 2.072135 45 H 3.494253 3.840521 6.765639 2.719269 2.043480 46 H 4.204415 4.648740 5.471397 2.622321 5.176755 47 H 3.462209 4.386513 6.569989 3.940023 5.954565 48 H 4.608828 3.468035 4.877589 3.358113 5.253480 6 7 8 9 10 6 N 0.000000 7 N 2.260770 0.000000 8 N 4.442199 6.430675 0.000000 9 N 9.176248 11.265602 7.627330 0.000000 10 C 1.320824 1.357194 5.736003 9.952646 0.000000 11 C 2.201441 1.321496 5.663027 11.335707 2.085602 12 C 2.431675 3.599826 3.369525 10.035450 3.470145 13 C 3.293660 4.409066 2.965408 10.001796 4.286425 14 C 4.606381 5.891158 2.475593 10.044288 5.723928 15 C 5.734105 6.925353 3.169181 10.357334 6.776773 16 C 4.710869 6.426908 1.304377 8.888129 5.981942 17 C 6.029069 8.036073 2.305425 7.756025 7.344842 18 C 5.241608 7.365603 1.377540 6.858437 6.547510 19 C 8.243668 10.390656 6.482214 1.162477 9.104937 20 C 5.630078 7.867024 2.461140 5.389752 6.853877 21 C 6.547269 8.798909 3.730691 4.829849 7.727638 22 C 7.270416 9.521166 4.875025 3.508333 8.343544 23 C 7.190198 9.401431 5.085707 2.591207 8.170244 24 C 6.363282 8.532757 4.248312 3.508909 7.344825 25 C 5.530638 7.726736 2.867738 4.831016 6.645476 26 C 4.018188 4.363534 4.421576 11.335378 4.647614 27 C 4.390465 4.473135 5.177653 11.501117 4.770128 28 C 5.474519 5.047086 6.526913 12.814298 5.615496 29 C 6.166186 5.501413 7.202036 13.905313 6.288121 30 C 5.907775 5.408311 6.683562 13.778332 6.195148 31 C 4.902548 4.858833 5.358722 12.559633 5.424329 32 H 2.100207 2.150286 6.356826 9.657803 1.081900 33 H 3.230217 2.148921 6.155731 12.279038 3.145710 34 H 3.253570 5.037681 1.905907 8.155897 4.394439 35 H 5.082957 6.123498 3.320575 10.941020 6.138318 36 H 6.898992 8.925765 3.349424 7.712844 8.199068 37 H 6.919465 9.124911 4.072026 5.633690 8.124201 38 H 8.103778 10.335406 5.833621 3.490922 9.145681 39 H 6.619552 8.676533 4.888203 3.492335 7.480476 40 H 5.115150 7.205552 2.520758 5.645365 6.206585 41 H 4.182011 4.544824 4.920312 10.692507 4.576252 42 H 7.113450 6.226765 8.275373 14.906755 7.112749 43 H 6.704653 6.077847 7.445167 14.691806 6.963979 44 H 3.259577 3.955579 4.080092 10.965194 4.116275 45 H 2.520673 4.186072 2.760388 9.208964 3.749305 46 H 5.634812 6.959331 2.985570 9.629311 6.662746 47 H 6.634124 7.914802 3.468628 10.540038 7.738632 48 H 6.076931 6.932234 4.175814 11.318471 6.976696 11 12 13 14 15 11 C 0.000000 12 C 2.521204 0.000000 13 C 3.379808 1.552342 0.000000 14 C 4.787469 2.541645 1.563888 0.000000 15 C 5.883161 3.914316 2.559898 1.532917 0.000000 16 C 5.445167 2.965566 2.519002 1.503243 2.479219 17 C 7.206958 4.782698 4.811631 3.912248 4.669269 18 C 6.669370 4.379724 4.263891 3.667466 4.342959 19 C 10.374368 8.959089 8.918764 8.913598 9.256468 20 C 7.386074 5.359542 5.276008 4.929746 5.473945 21 C 8.379336 6.405366 6.522853 6.142218 6.763195 22 C 9.258787 7.483828 7.588435 7.339777 7.878746 23 C 9.256598 7.670932 7.620008 7.537296 7.927652 24 C 8.367664 6.824714 6.587842 6.593389 6.867914 25 C 7.390039 5.626421 5.332685 5.231829 5.558186 26 C 3.299721 2.514494 1.523586 2.534746 2.994845 27 C 3.723928 3.582616 2.532694 3.619726 3.661322 28 C 4.385299 4.722784 3.806957 4.766754 4.653923 29 C 4.687411 5.081932 4.350877 5.121834 5.093111 30 C 4.351686 4.392880 3.848360 4.420315 4.634220 31 C 3.660692 3.108404 2.562015 3.123684 3.613641 32 H 3.130592 4.456936 5.211551 6.628213 7.627510 33 H 1.081163 2.855930 3.585418 4.860582 5.904291 34 H 4.396932 2.661719 1.921873 2.470148 3.062152 35 H 4.899240 2.735831 2.167489 1.093492 2.153886 36 H 8.125470 5.740528 5.870916 4.948537 5.668863 37 H 8.625135 6.561844 6.816858 6.309133 7.040326 38 H 10.098489 8.346849 8.551298 8.271049 8.857025 39 H 8.614769 7.279887 6.928050 7.069138 7.210638 40 H 6.836905 5.136316 4.614018 4.607218 4.787273 41 H 4.018373 3.823965 2.724617 3.859937 3.813271 42 H 5.519593 6.129933 5.434741 6.172663 6.057206 43 H 4.997038 5.073687 4.697672 5.095518 5.347394 44 H 2.719048 1.091204 2.188455 2.810206 4.221160 45 H 3.299645 1.091393 2.176352 2.732517 4.175739 46 H 6.068601 4.220158 2.782992 2.168397 1.092502 47 H 6.834466 4.707062 3.511153 2.170152 1.092914 48 H 5.862958 4.236867 2.827200 2.173510 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430723 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735077 6.607127 5.695964 0.000000 20 C 3.594642 2.534337 1.468776 4.227275 0.000000 21 C 4.719462 3.025728 2.501356 3.715884 1.402400 22 C 5.975355 4.403170 3.772240 2.451087 2.423364 23 C 6.322718 5.203281 4.267242 1.428730 2.798545 24 C 5.541129 4.942209 3.762445 2.451171 2.423810 25 C 4.158051 3.762397 2.485251 3.716594 1.401810 26 C 3.860726 6.240631 5.749226 10.281071 6.755799 27 C 4.868264 7.229990 6.544776 10.512207 7.359941 28 C 6.122604 8.522774 7.897450 11.846479 8.739526 29 C 6.573672 8.983921 8.545633 12.897837 9.538791 30 C 5.869169 8.214632 7.958929 12.719612 9.088175 31 C 4.527883 6.852955 6.606901 11.479987 7.760444 32 H 6.768049 7.946493 7.060643 8.903931 7.156881 33 H 5.721278 7.616430 7.214053 11.287630 8.079034 34 H 2.423390 4.170881 3.155666 7.093390 3.768643 35 H 2.118879 4.261855 4.330359 9.796785 5.699573 36 H 3.489534 1.080631 2.215233 6.603774 2.939253 37 H 4.825944 2.737563 2.728298 4.581539 2.162642 38 H 6.862956 5.066142 4.646257 2.673954 3.406734 39 H 6.183329 5.881617 4.632053 2.674488 3.407300 40 H 3.779781 4.033575 2.685850 4.591078 2.151786 41 H 4.885032 7.125815 6.264829 9.746590 6.893157 42 H 7.638028 10.050816 9.622205 13.915273 10.609183 43 H 6.515035 8.776675 8.662090 13.614938 9.866109 44 H 3.376804 5.133244 5.001467 9.872554 6.121836 45 H 2.554159 3.920937 3.532033 8.118913 4.475626 46 H 2.763857 4.791733 4.182525 8.565541 5.078164 47 H 2.689343 4.480393 4.393029 9.430201 5.579030 48 H 3.434342 5.703697 5.399233 10.233819 6.521400 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402036 0.000000 24 C 2.789563 2.427496 1.401028 0.000000 25 C 2.414937 2.789237 2.410068 1.385615 0.000000 26 C 8.030005 9.070194 9.021978 7.912631 6.702625 27 C 8.693323 9.599917 9.351896 8.128941 7.045043 28 C 10.076083 10.982823 10.710405 9.465622 8.406320 29 C 10.839073 11.845463 11.699284 10.509157 9.368505 30 C 10.323070 11.429481 11.446218 10.350761 9.120997 31 C 8.969717 10.100036 10.178275 9.135239 7.873605 32 H 7.940026 8.388806 8.111154 7.339518 6.831164 33 H 9.098710 10.063267 10.119449 9.214411 8.156611 34 H 5.101085 5.995411 5.840150 4.722238 3.528087 35 H 6.800800 8.069984 8.397429 7.540835 6.166303 36 H 2.928286 4.248911 5.272150 5.287064 4.290792 37 H 1.085024 2.132649 3.388497 3.874369 3.403303 38 H 2.146678 1.084618 2.158941 3.409855 3.873828 39 H 3.874310 3.410135 2.158109 1.084756 2.147941 40 H 3.396763 3.873444 3.393705 2.142602 1.084234 41 H 8.244163 9.036104 8.656835 7.381811 6.399238 42 H 11.916362 12.911702 12.736606 11.525902 10.407249 43 H 11.054652 12.213265 12.312958 11.263352 10.000950 44 H 7.088677 8.245762 8.555112 7.776967 6.541118 45 H 5.419288 6.517974 6.812294 6.091292 4.901655 46 H 6.433246 7.420241 7.299555 6.144504 4.914662 47 H 6.774055 7.930405 8.086451 7.124108 5.812660 48 H 7.825995 8.928265 8.927694 7.816108 6.534641 26 27 28 29 30 26 C 0.000000 27 C 1.395113 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827400 2.429392 1.385715 0.000000 30 C 2.444362 2.786224 2.381949 1.390785 0.000000 31 C 1.396018 2.380246 2.723147 2.395679 1.385001 32 H 5.617073 5.600437 6.418165 7.181303 7.195025 33 H 3.148026 3.671367 4.079967 4.070422 3.593768 34 H 3.193334 3.609407 4.993903 5.875525 5.631650 35 H 2.762248 4.039793 4.996891 5.053582 4.100514 36 H 7.294821 8.306243 9.593928 10.024526 9.210553 37 H 8.335473 9.140029 10.509824 11.159198 10.518740 38 H 10.049617 10.624910 12.010028 12.843290 12.381201 39 H 8.134106 8.165308 9.447592 10.583591 10.567258 40 H 5.881366 6.107171 7.445987 8.457236 8.301747 41 H 2.147050 1.082844 2.147944 3.404948 3.868981 42 H 3.911351 3.405915 2.148284 1.084147 2.164121 43 H 3.411629 3.870104 3.379830 2.164115 1.084411 44 H 2.741625 3.991290 4.929825 4.986111 4.051169 45 H 3.459951 4.486557 5.711446 6.135337 5.431459 46 H 3.321362 3.651460 4.732508 5.438056 5.221068 47 H 4.004027 4.723067 5.635206 5.956304 5.402179 48 H 2.662843 3.187458 3.923790 4.232179 3.844637 31 32 33 34 35 31 C 0.000000 32 H 6.462266 0.000000 33 H 3.094469 4.161886 0.000000 34 H 4.431163 5.025807 4.972407 0.000000 35 H 2.829448 7.117592 4.766485 3.474616 0.000000 36 H 7.850861 8.751698 8.539458 5.213480 5.205135 37 H 9.141963 8.403236 9.278427 5.631147 6.814888 38 H 11.035691 9.149073 10.906091 7.020052 8.938930 39 H 9.429242 7.385684 9.487463 5.010183 8.078583 40 H 7.113774 6.459148 7.565701 2.740072 5.624274 41 H 3.368892 5.262551 4.235246 3.170663 4.520360 42 H 3.389605 7.961241 4.837398 6.929718 6.060476 43 H 2.135753 7.984436 4.096582 6.552621 4.572645 44 H 2.806447 5.153990 2.676934 3.641786 2.557003 45 H 4.104401 4.599009 3.786431 2.555023 3.024789 46 H 4.246082 7.405779 6.244993 2.639543 3.062179 47 H 4.424390 8.587175 6.821982 3.871034 2.512282 48 H 3.062543 7.870453 5.725233 3.737052 2.475291 36 37 38 39 40 36 H 0.000000 37 H 2.305449 0.000000 38 H 4.707942 2.456669 0.000000 39 H 6.301641 4.959087 4.305484 0.000000 40 H 4.763460 4.299943 4.958046 2.472605 0.000000 41 H 8.202834 8.801728 10.082864 7.316242 5.416226 42 H 11.087530 12.242327 13.914834 11.558816 9.475822 43 H 9.723426 11.167132 13.133758 11.532066 9.223433 44 H 6.023911 7.103734 9.055117 8.290334 6.096530 45 H 4.826081 5.525917 7.338680 6.660633 4.587097 46 H 5.803138 6.868291 8.444926 6.372326 4.036990 47 H 5.371095 6.958214 8.858575 7.544093 5.157622 48 H 6.700427 8.105738 9.917375 8.081596 5.697158 41 42 43 44 45 41 H 0.000000 42 H 4.290374 0.000000 43 H 4.952938 2.522134 0.000000 44 H 4.477529 5.986089 4.529428 0.000000 45 H 4.562600 7.194342 6.082804 1.772397 0.000000 46 H 3.490520 6.393223 6.056348 4.762133 4.403988 47 H 4.891515 6.870272 5.982078 4.903905 4.822647 48 H 3.550612 5.129078 4.542018 4.412051 4.736132 46 47 48 46 H 0.000000 47 H 1.775446 0.000000 48 H 1.775045 1.771174 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): 0.2303372 0.0724283 0.0656462 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 3122.9600623569 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-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= 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1330 708. Error on total polarization charges = 0.02097 SCF Done: E(RPBE1PBE) = -1794.14592619 A.U. after 14 cycles NFock= 14 Conv=0.83D-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 0.12928681D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1330 708. 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 7 was old state 8 New state 8 was old state 12 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 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 128 NMult 120 NNew 8 Iteration 7 Dimension 134 NMult 128 NNew 6 *********************************************************************** 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 -1.7935 1.1111 -1.5787 6.9437 0.7112 2 -0.1845 -0.1802 0.6282 0.4611 0.0526 3 -0.3048 0.2720 -0.4664 0.3844 0.0445 4 -0.0350 -0.4238 0.6926 0.6605 0.0798 5 0.2313 -0.2260 0.3877 0.2549 0.0317 6 -0.1217 0.2566 -0.6240 0.4701 0.0592 7 0.2092 -0.2396 0.4067 0.2666 0.0345 8 -0.5523 0.3305 -0.1045 0.4251 0.0559 9 -0.1959 0.1038 0.2196 0.0974 0.0129 10 -0.0029 0.1420 -0.0691 0.0250 0.0033 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2756 -0.1703 0.2422 0.1636 0.7101 2 0.0322 0.0309 -0.1075 0.0136 0.0528 3 0.0530 -0.0471 0.0812 0.0116 0.0446 4 0.0073 0.0772 -0.1268 0.0221 0.0813 5 -0.0432 0.0422 -0.0727 0.0089 0.0319 6 0.0236 -0.0489 0.1191 0.0171 0.0605 7 -0.0406 0.0462 -0.0792 0.0101 0.0345 8 0.1088 -0.0658 0.0208 0.0166 0.0561 9 0.0388 -0.0209 -0.0436 0.0038 0.0129 10 0.0010 -0.0279 0.0133 0.0010 0.0032 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7121 4.4975 -3.2660 2 -2.0163 -0.1654 -0.6139 3 1.7379 0.9374 -0.6306 4 -3.0641 -0.8599 -0.4142 5 -1.5613 -0.7857 0.5213 6 2.1514 -0.1975 -0.6204 7 -1.6855 -0.9454 0.4959 8 1.6213 2.1708 -1.0176 9 -0.3717 0.7138 -0.6009 10 0.5898 0.4844 0.1116 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0747 -4.2004 7.9068 3.0764 4.9825 0.1300 2 -0.2352 0.9816 -2.6126 0.5458 0.4232 -1.1733 3 0.1167 -1.2248 2.3275 0.5301 1.0123 0.3448 4 -0.7824 2.3100 -1.7583 0.5007 0.0059 -1.2071 5 -0.1478 1.1018 -2.0219 -0.4190 -0.8377 -0.3336 6 -0.0178 -1.8116 1.1137 0.6684 -0.0800 2.1939 7 -0.1965 1.1522 -2.4609 -0.2243 -0.9473 -0.2027 8 0.4264 -1.5916 0.4429 1.1514 1.9279 -0.8265 9 0.0654 -0.6858 -1.1269 0.4171 0.4156 -0.8840 10 -0.0917 -0.7960 0.2786 -0.1191 0.2278 -0.1718 <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 84.3618 169.5667 -174.6438 26.4282 89.69 2 -22.4937 45.6191 -39.6064 -5.4937 90.93 3 -9.4292 32.6916 -36.8228 -4.5201 90.85 4 -151.7743 165.2057 -155.1760 -47.2482 94.37 5 -9.9300 25.4973 -29.3390 -4.5906 91.21 6 21.4349 -95.5416 23.5208 -16.8620 92.63 7 -39.0007 35.7459 -49.6100 -17.6216 94.16 8 -23.6533 74.1796 -5.8707 14.8852 88.09 9 3.1582 -7.7415 -6.6993 -3.7609 92.91 10 -12.8398 6.1393 -33.8333 -13.5113 118.72 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 7244.8134 -3533.9923 -3646.1276 21.5645 2 -263.0114 -21.0755 272.6936 -3.7978 3 374.6309 -180.2968 -207.9896 -4.5518 4 -75.8731 -257.6989 202.8652 -43.5689 5 255.3789 -125.5522 -142.9403 -4.3712 6 185.2123 35.8372 -273.7729 -17.5745 7 249.3185 -160.1872 -142.6220 -17.8302 8 633.1960 -507.2907 -75.2053 16.9000 9 -51.4942 -52.4139 93.3131 -3.5316 10 1.2065 -48.6571 5.4512 -13.9998 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4943 -0.1892 -0.3824 1.0659 0.7106 2 -0.0059 -0.0056 -0.0675 0.0790 0.0527 3 -0.0162 -0.0128 -0.0379 0.0669 0.0446 4 -0.0003 -0.0327 -0.0878 0.1208 0.0805 5 -0.0100 -0.0095 -0.0282 0.0477 0.0318 6 -0.0029 -0.0126 -0.0743 0.0898 0.0598 7 -0.0085 -0.0111 -0.0322 0.0518 0.0345 8 -0.0601 -0.0217 -0.0022 0.0840 0.0560 9 -0.0076 -0.0022 -0.0096 0.0193 0.0129 10 -0.0000 -0.0040 -0.0009 0.0049 0.0033 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1807 eV 296.57 nm f=0.7112 =0.000 113 -> 114 0.69866 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99228964 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 4.6529 eV 266.47 nm f=0.0526 =0.000 109 -> 114 0.40109 113 -> 115 0.50405 113 -> 116 -0.16908 113 -> 117 -0.18921 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7297 eV 262.14 nm f=0.0445 =0.000 112 -> 114 0.69478 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9328 eV 251.35 nm f=0.0798 =0.000 109 -> 114 -0.36993 113 -> 115 0.45662 113 -> 116 0.10344 113 -> 117 0.31849 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0822 eV 243.96 nm f=0.0317 =0.000 111 -> 114 0.69049 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1437 eV 241.04 nm f=0.0592 =0.000 110 -> 118 -0.24954 112 -> 115 0.33831 112 -> 116 0.48279 113 -> 116 -0.20629 113 -> 117 0.10146 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2826 eV 234.70 nm f=0.0345 =0.000 106 -> 114 0.18601 107 -> 114 0.19462 108 -> 114 0.10932 110 -> 114 0.60693 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3658 eV 231.06 nm f=0.0559 =0.000 103 -> 114 -0.11031 106 -> 114 0.23402 107 -> 114 0.43341 107 -> 115 0.12233 108 -> 114 -0.16453 109 -> 114 0.21384 110 -> 114 -0.23241 113 -> 116 0.14112 113 -> 117 0.20938 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3937 eV 229.87 nm f=0.0129 =0.000 112 -> 115 0.33540 113 -> 116 0.57266 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4450 eV 227.70 nm f=0.0033 =0.000 108 -> 114 -0.12462 110 -> 114 0.13736 110 -> 118 0.10071 111 -> 115 -0.14521 112 -> 115 0.39222 112 -> 116 -0.30733 112 -> 117 0.16843 113 -> 116 -0.22039 113 -> 117 0.21251 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07549 -24.80007 -24.79354 -19.21280 -14.48180 Alpha occ. eigenvalues -- -14.41585 -14.40831 -14.39579 -14.38556 -10.32625 Alpha occ. eigenvalues -- -10.32269 -10.31959 -10.31430 -10.29553 -10.28590 Alpha occ. eigenvalues -- -10.28183 -10.28119 -10.27909 -10.27527 -10.27314 Alpha occ. eigenvalues -- -10.26921 -10.26402 -10.26276 -10.25844 -10.25810 Alpha occ. eigenvalues -- -10.25138 -10.25097 -10.24961 -10.24851 -10.24707 Alpha occ. eigenvalues -- -10.22118 -8.05851 -5.99492 -5.99133 -5.98897 Alpha occ. eigenvalues -- -1.28048 -1.27575 -1.12649 -1.08004 -1.02161 Alpha occ. eigenvalues -- -0.95272 -0.94627 -0.91717 -0.91579 -0.88263 Alpha occ. eigenvalues -- -0.86115 -0.84579 -0.83536 -0.81130 -0.79982 Alpha occ. eigenvalues -- -0.79168 -0.77426 -0.76324 -0.70598 -0.69180 Alpha occ. eigenvalues -- -0.67492 -0.66603 -0.65799 -0.65779 -0.63742 Alpha occ. eigenvalues -- -0.62508 -0.61990 -0.59173 -0.58869 -0.57573 Alpha occ. eigenvalues -- -0.56918 -0.56516 -0.55048 -0.54484 -0.52769 Alpha occ. eigenvalues -- -0.51775 -0.51132 -0.50587 -0.50043 -0.49726 Alpha occ. eigenvalues -- -0.48750 -0.48343 -0.47316 -0.47082 -0.46817 Alpha occ. eigenvalues -- -0.45919 -0.45787 -0.45670 -0.45075 -0.44708 Alpha occ. eigenvalues -- -0.44077 -0.43133 -0.42836 -0.42337 -0.41404 Alpha occ. eigenvalues -- -0.40727 -0.40336 -0.40094 -0.39339 -0.38939 Alpha occ. eigenvalues -- -0.38471 -0.38368 -0.37803 -0.37112 -0.36450 Alpha occ. eigenvalues -- -0.36094 -0.35964 -0.32570 -0.32176 -0.31430 Alpha occ. eigenvalues -- -0.31025 -0.30937 -0.30690 -0.29350 -0.28810 Alpha occ. eigenvalues -- -0.28228 -0.26616 -0.25198 Alpha virt. eigenvalues -- -0.07608 -0.04469 -0.03443 -0.02719 -0.01525 Alpha virt. eigenvalues -- -0.00737 -0.00491 -0.00054 0.00772 0.01119 Alpha virt. eigenvalues -- 0.01431 0.01588 0.01761 0.01941 0.02222 Alpha virt. eigenvalues -- 0.02917 0.03105 0.03192 0.03395 0.03540 Alpha virt. eigenvalues -- 0.03641 0.04233 0.04753 0.05009 0.05285 Alpha virt. eigenvalues -- 0.05803 0.05881 0.06145 0.06247 0.06894 Alpha virt. eigenvalues -- 0.07002 0.07176 0.07760 0.07981 0.08139 Alpha virt. eigenvalues -- 0.08497 0.08739 0.08853 0.09119 0.09590 Alpha virt. eigenvalues -- 0.09860 0.10016 0.10599 0.10622 0.10849 Alpha virt. eigenvalues -- 0.11061 0.11178 0.11382 0.11642 0.11839 Alpha virt. eigenvalues -- 0.11951 0.12350 0.12494 0.12745 0.12914 Alpha virt. eigenvalues -- 0.12955 0.13245 0.13281 0.13444 0.13672 Alpha virt. eigenvalues -- 0.13746 0.14016 0.14159 0.14217 0.14388 Alpha virt. eigenvalues -- 0.14699 0.14905 0.15048 0.15235 0.15627 Alpha virt. eigenvalues -- 0.15782 0.15937 0.16171 0.16288 0.16508 Alpha virt. eigenvalues -- 0.16772 0.16986 0.17019 0.17391 0.17653 Alpha virt. eigenvalues -- 0.17955 0.17984 0.18022 0.18423 0.18713 Alpha virt. eigenvalues -- 0.18901 0.19243 0.19352 0.19483 0.19760 Alpha virt. eigenvalues -- 0.19802 0.20139 0.20423 0.20761 0.21027 Alpha virt. eigenvalues -- 0.21197 0.21357 0.21593 0.21755 0.21967 Alpha virt. eigenvalues -- 0.22451 0.22495 0.22846 0.23170 0.23318 Alpha virt. eigenvalues -- 0.23639 0.23722 0.24030 0.24223 0.24460 Alpha virt. eigenvalues -- 0.24880 0.25096 0.25248 0.25363 0.25515 Alpha virt. eigenvalues -- 0.25634 0.25896 0.26079 0.26112 0.26713 Alpha virt. eigenvalues -- 0.26874 0.26899 0.27056 0.27266 0.27458 Alpha virt. eigenvalues -- 0.27693 0.27869 0.28070 0.28220 0.28469 Alpha virt. eigenvalues -- 0.28632 0.28718 0.28932 0.29260 0.29513 Alpha virt. eigenvalues -- 0.29674 0.29949 0.30068 0.30207 0.30505 Alpha virt. eigenvalues -- 0.30894 0.31065 0.31161 0.31762 0.31978 Alpha virt. eigenvalues -- 0.32046 0.32306 0.32472 0.32874 0.33118 Alpha virt. eigenvalues -- 0.33714 0.34030 0.34153 0.34301 0.34472 Alpha virt. eigenvalues -- 0.34681 0.35104 0.35274 0.35619 0.35958 Alpha virt. eigenvalues -- 0.36379 0.36431 0.36855 0.37036 0.37654 Alpha virt. eigenvalues -- 0.37797 0.38490 0.38713 0.38854 0.39165 Alpha virt. eigenvalues -- 0.39476 0.39615 0.40054 0.40477 0.40939 Alpha virt. eigenvalues -- 0.41085 0.41470 0.41723 0.41979 0.42191 Alpha virt. eigenvalues -- 0.42294 0.42412 0.42740 0.43250 0.43551 Alpha virt. eigenvalues -- 0.44120 0.44205 0.44824 0.45118 0.45475 Alpha virt. eigenvalues -- 0.45781 0.45874 0.46148 0.46731 0.47048 Alpha virt. eigenvalues -- 0.47280 0.47688 0.47800 0.47996 0.48457 Alpha virt. eigenvalues -- 0.48592 0.48844 0.49275 0.49696 0.50069 Alpha virt. eigenvalues -- 0.50397 0.50461 0.50701 0.51377 0.51794 Alpha virt. eigenvalues -- 0.52028 0.52344 0.52456 0.52659 0.53253 Alpha virt. eigenvalues -- 0.53861 0.54333 0.54445 0.54922 0.55408 Alpha virt. eigenvalues -- 0.55822 0.55945 0.56414 0.56592 0.56913 Alpha virt. eigenvalues -- 0.57127 0.57356 0.58353 0.58744 0.58859 Alpha virt. eigenvalues -- 0.59225 0.59968 0.60135 0.60328 0.60675 Alpha virt. eigenvalues -- 0.60781 0.61174 0.61393 0.61967 0.62517 Alpha virt. eigenvalues -- 0.62678 0.62876 0.63119 0.63640 0.64095 Alpha virt. eigenvalues -- 0.64229 0.64465 0.64929 0.65494 0.65631 Alpha virt. eigenvalues -- 0.65998 0.66391 0.66553 0.67018 0.67197 Alpha virt. eigenvalues -- 0.67771 0.67969 0.68240 0.68363 0.68692 Alpha virt. eigenvalues -- 0.69054 0.69464 0.69805 0.70170 0.70266 Alpha virt. eigenvalues -- 0.70597 0.71268 0.71623 0.71775 0.72518 Alpha virt. eigenvalues -- 0.72796 0.73148 0.73450 0.73748 0.74298 Alpha virt. eigenvalues -- 0.74389 0.74659 0.74813 0.75006 0.75370 Alpha virt. eigenvalues -- 0.75669 0.75988 0.76240 0.76878 0.77105 Alpha virt. eigenvalues -- 0.77383 0.77535 0.77958 0.78459 0.78620 Alpha virt. eigenvalues -- 0.78755 0.79117 0.79451 0.79844 0.80109 Alpha virt. eigenvalues -- 0.80279 0.80843 0.81483 0.81540 0.82162 Alpha virt. eigenvalues -- 0.82383 0.82551 0.82878 0.83106 0.83480 Alpha virt. eigenvalues -- 0.83816 0.84036 0.84259 0.84819 0.84975 Alpha virt. eigenvalues -- 0.85613 0.85918 0.86334 0.86596 0.87376 Alpha virt. eigenvalues -- 0.87517 0.87774 0.88325 0.88458 0.88892 Alpha virt. eigenvalues -- 0.89314 0.89466 0.89661 0.89816 0.90417 Alpha virt. eigenvalues -- 0.90496 0.90706 0.91117 0.91363 0.91693 Alpha virt. eigenvalues -- 0.91905 0.92296 0.92905 0.93344 0.93652 Alpha virt. eigenvalues -- 0.93847 0.94129 0.94305 0.95150 0.95254 Alpha virt. eigenvalues -- 0.95708 0.95894 0.96115 0.96809 0.96970 Alpha virt. eigenvalues -- 0.97293 0.97556 0.98285 0.98438 0.98770 Alpha virt. eigenvalues -- 0.99271 0.99830 1.00104 1.00373 1.00792 Alpha virt. eigenvalues -- 1.00927 1.01190 1.01591 1.02389 1.03004 Alpha virt. eigenvalues -- 1.03329 1.03590 1.03716 1.04406 1.04701 Alpha virt. eigenvalues -- 1.05186 1.05707 1.06106 1.06385 1.06648 Alpha virt. eigenvalues -- 1.06996 1.07882 1.08188 1.08578 1.09033 Alpha virt. eigenvalues -- 1.09552 1.10288 1.10607 1.10862 1.11421 Alpha virt. eigenvalues -- 1.11530 1.12200 1.12402 1.12903 1.13168 Alpha virt. eigenvalues -- 1.14092 1.14873 1.15919 1.16146 1.16587 Alpha virt. eigenvalues -- 1.17061 1.17908 1.18085 1.18604 1.19159 Alpha virt. eigenvalues -- 1.19359 1.19673 1.20611 1.20829 1.21498 Alpha virt. eigenvalues -- 1.21776 1.21898 1.23083 1.23482 1.23836 Alpha virt. eigenvalues -- 1.24174 1.25055 1.25360 1.26007 1.26260 Alpha virt. eigenvalues -- 1.27098 1.27596 1.27981 1.28316 1.29001 Alpha virt. eigenvalues -- 1.30198 1.30540 1.30806 1.31533 1.31792 Alpha virt. eigenvalues -- 1.32794 1.33430 1.34157 1.34705 1.34781 Alpha virt. eigenvalues -- 1.35469 1.35937 1.36358 1.37085 1.37560 Alpha virt. eigenvalues -- 1.37839 1.39482 1.39742 1.40090 1.40670 Alpha virt. eigenvalues -- 1.41145 1.42134 1.42422 1.42967 1.43067 Alpha virt. eigenvalues -- 1.43859 1.44342 1.44580 1.44903 1.45406 Alpha virt. eigenvalues -- 1.46312 1.46363 1.46643 1.47377 1.48121 Alpha virt. eigenvalues -- 1.48744 1.49041 1.50108 1.50210 1.51213 Alpha virt. eigenvalues -- 1.51428 1.52592 1.52735 1.53202 1.53541 Alpha virt. eigenvalues -- 1.54122 1.54232 1.55350 1.56950 1.57518 Alpha virt. eigenvalues -- 1.58088 1.58422 1.58660 1.59175 1.60264 Alpha virt. eigenvalues -- 1.61300 1.61733 1.62453 1.63147 1.64781 Alpha virt. eigenvalues -- 1.65439 1.65947 1.67758 1.68165 1.68447 Alpha virt. eigenvalues -- 1.69124 1.69579 1.70142 1.71856 1.72279 Alpha virt. eigenvalues -- 1.72490 1.73569 1.73813 1.74561 1.75040 Alpha virt. eigenvalues -- 1.76798 1.77991 1.78278 1.78683 1.80250 Alpha virt. eigenvalues -- 1.80583 1.80791 1.81487 1.82455 1.83091 Alpha virt. eigenvalues -- 1.84476 1.85370 1.85919 1.87204 1.87865 Alpha virt. eigenvalues -- 1.88309 1.88979 1.89618 1.90030 1.91160 Alpha virt. eigenvalues -- 1.91289 1.92189 1.93781 1.95287 1.96635 Alpha virt. eigenvalues -- 1.97459 1.97859 1.99252 2.00350 2.00612 Alpha virt. eigenvalues -- 2.01012 2.02080 2.02778 2.03367 2.04726 Alpha virt. eigenvalues -- 2.05542 2.05628 2.07090 2.07344 2.08164 Alpha virt. eigenvalues -- 2.09277 2.09779 2.10585 2.11000 2.11762 Alpha virt. eigenvalues -- 2.12578 2.13627 2.15275 2.16318 2.17839 Alpha virt. eigenvalues -- 2.18161 2.18971 2.19768 2.20217 2.21142 Alpha virt. eigenvalues -- 2.22940 2.24669 2.26350 2.27044 2.28183 Alpha virt. eigenvalues -- 2.28735 2.30533 2.31638 2.32012 2.32690 Alpha virt. eigenvalues -- 2.34089 2.35610 2.37229 2.38004 2.38593 Alpha virt. eigenvalues -- 2.39549 2.40273 2.41306 2.42686 2.43112 Alpha virt. eigenvalues -- 2.44231 2.46424 2.46924 2.47408 2.48915 Alpha virt. eigenvalues -- 2.49252 2.50528 2.51693 2.52486 2.54189 Alpha virt. eigenvalues -- 2.54573 2.55534 2.55954 2.57053 2.57439 Alpha virt. eigenvalues -- 2.58916 2.60257 2.62076 2.62836 2.63613 Alpha virt. eigenvalues -- 2.65436 2.66431 2.68178 2.69183 2.69455 Alpha virt. eigenvalues -- 2.70410 2.71878 2.72840 2.75774 2.77254 Alpha virt. eigenvalues -- 2.78751 2.80639 2.81308 2.84469 2.85281 Alpha virt. eigenvalues -- 2.85366 2.87206 2.90317 2.90521 2.91174 Alpha virt. eigenvalues -- 2.91319 2.91616 2.92716 2.93158 2.93805 Alpha virt. eigenvalues -- 2.94817 2.95651 2.96072 2.97255 2.97870 Alpha virt. eigenvalues -- 2.98315 2.98695 2.99596 3.00135 3.00416 Alpha virt. eigenvalues -- 3.03396 3.03827 3.05554 3.05681 3.06735 Alpha virt. eigenvalues -- 3.09427 3.09793 3.10890 3.11811 3.12469 Alpha virt. eigenvalues -- 3.13483 3.14704 3.15640 3.16037 3.16990 Alpha virt. eigenvalues -- 3.17266 3.18146 3.19048 3.20364 3.20692 Alpha virt. eigenvalues -- 3.21055 3.21775 3.23594 3.24694 3.25220 Alpha virt. eigenvalues -- 3.26065 3.27815 3.28530 3.29392 3.29920 Alpha virt. eigenvalues -- 3.31212 3.31649 3.31723 3.33115 3.33362 Alpha virt. eigenvalues -- 3.34570 3.35036 3.35654 3.36683 3.37783 Alpha virt. eigenvalues -- 3.37800 3.38437 3.39179 3.39879 3.41325 Alpha virt. eigenvalues -- 3.41494 3.42001 3.42422 3.43082 3.43191 Alpha virt. eigenvalues -- 3.44206 3.44574 3.45624 3.46210 3.46584 Alpha virt. eigenvalues -- 3.46883 3.47699 3.48039 3.48874 3.49740 Alpha virt. eigenvalues -- 3.49794 3.50185 3.51047 3.51230 3.52003 Alpha virt. eigenvalues -- 3.52622 3.53770 3.54526 3.55094 3.56074 Alpha virt. eigenvalues -- 3.56312 3.57127 3.57720 3.58611 3.59467 Alpha virt. eigenvalues -- 3.60134 3.60338 3.60627 3.61435 3.61916 Alpha virt. eigenvalues -- 3.62054 3.62491 3.63369 3.63745 3.64101 Alpha virt. eigenvalues -- 3.65315 3.65464 3.66195 3.66529 3.67516 Alpha virt. eigenvalues -- 3.67542 3.68046 3.68738 3.69456 3.69641 Alpha virt. eigenvalues -- 3.70717 3.71214 3.71390 3.71900 3.72765 Alpha virt. eigenvalues -- 3.73902 3.74047 3.74169 3.74775 3.76199 Alpha virt. eigenvalues -- 3.76297 3.77722 3.78843 3.79442 3.79834 Alpha virt. eigenvalues -- 3.80108 3.80542 3.81378 3.82397 3.83013 Alpha virt. eigenvalues -- 3.84050 3.85155 3.86150 3.86510 3.87254 Alpha virt. eigenvalues -- 3.88095 3.89402 3.89910 3.90281 3.90718 Alpha virt. eigenvalues -- 3.91801 3.92200 3.93555 3.94333 3.95049 Alpha virt. eigenvalues -- 3.95517 3.97150 3.99349 4.00083 4.00352 Alpha virt. eigenvalues -- 4.03306 4.03442 4.03992 4.04701 4.06145 Alpha virt. eigenvalues -- 4.07389 4.08104 4.09299 4.09535 4.10129 Alpha virt. eigenvalues -- 4.10298 4.10959 4.11838 4.13383 4.14614 Alpha virt. eigenvalues -- 4.15514 4.15732 4.18190 4.18928 4.19412 Alpha virt. eigenvalues -- 4.20944 4.22633 4.22719 4.24248 4.25844 Alpha virt. eigenvalues -- 4.27839 4.28213 4.32454 4.34495 4.35914 Alpha virt. eigenvalues -- 4.39165 4.42744 4.44904 4.46506 4.53645 Alpha virt. eigenvalues -- 4.54345 4.55089 4.57268 4.59540 4.62106 Alpha virt. eigenvalues -- 4.67716 4.70846 4.71919 4.78662 4.81838 Alpha virt. eigenvalues -- 4.83417 4.84599 4.84853 4.87759 4.89362 Alpha virt. eigenvalues -- 4.92521 4.98332 5.01542 5.03976 5.06282 Alpha virt. eigenvalues -- 5.07728 5.09648 5.10758 5.12492 5.13574 Alpha virt. eigenvalues -- 5.13843 5.15714 5.17388 5.20059 5.20803 Alpha virt. eigenvalues -- 5.24012 5.25561 5.29050 5.31398 5.32318 Alpha virt. eigenvalues -- 5.35883 5.38411 5.40700 5.43968 5.49714 Alpha virt. eigenvalues -- 5.55854 5.57221 5.63817 5.66583 5.74328 Alpha virt. eigenvalues -- 5.77609 5.83455 5.98630 6.01542 6.41237 Alpha virt. eigenvalues -- 6.49023 6.56114 6.67892 6.83191 6.90111 Alpha virt. eigenvalues -- 7.03414 7.16497 7.20705 7.32389 7.55824 Alpha virt. eigenvalues -- 8.22352 8.28992 8.29754 8.30388 8.32553 Alpha virt. eigenvalues -- 8.33393 8.38165 8.38749 8.39412 8.40843 Alpha virt. eigenvalues -- 8.43406 8.44420 8.45614 8.46420 8.46822 Alpha virt. eigenvalues -- 8.49973 8.52403 8.52570 8.53542 8.54472 Alpha virt. eigenvalues -- 8.55424 8.56178 8.57078 8.58464 8.58733 Alpha virt. eigenvalues -- 8.60123 8.61358 8.62144 8.63163 8.65666 Alpha virt. eigenvalues -- 8.69480 8.70216 8.70809 8.72801 8.73170 Alpha virt. eigenvalues -- 8.74428 8.74668 8.78015 8.79377 8.80189 Alpha virt. eigenvalues -- 8.80610 8.82039 8.82921 8.85076 8.87791 Alpha virt. eigenvalues -- 8.88379 8.89935 8.91568 8.93908 8.94707 Alpha virt. eigenvalues -- 8.98505 9.01616 9.11734 9.18906 9.23210 Alpha virt. eigenvalues -- 9.25377 9.29185 9.32228 9.54691 9.62581 Alpha virt. eigenvalues -- 9.79750 9.84633 17.44536 17.83921 17.95371 Alpha virt. eigenvalues -- 23.81437 23.84447 23.97622 24.02377 24.09432 Alpha virt. eigenvalues -- 24.11468 24.13303 24.13758 24.14816 24.16845 Alpha virt. eigenvalues -- 24.17817 24.18608 24.19799 24.21702 24.25340 Alpha virt. eigenvalues -- 24.27327 24.28990 24.30188 24.31292 24.35613 Alpha virt. eigenvalues -- 24.36199 24.40005 35.73281 35.74931 35.85229 Alpha virt. eigenvalues -- 35.87476 35.99077 50.32128 67.02507 67.06769 Alpha virt. eigenvalues -- 189.64337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.284735 -0.007304 0.000012 0.014907 -0.018132 -0.004342 2 F -0.007304 9.255821 0.000188 -0.004341 -0.001725 -0.002075 3 F 0.000012 0.000188 9.352164 0.003040 0.000704 0.000121 4 O 0.014907 -0.004341 0.003040 8.518162 0.057049 -0.030327 5 N -0.018132 -0.001725 0.000704 0.057049 6.898784 -0.370957 6 N -0.004342 -0.002075 0.000121 -0.030327 -0.370957 7.638736 7 N 0.000049 -0.000099 0.000934 -0.005524 0.075058 -0.031635 8 N -0.210272 0.000115 -0.000030 0.033351 -0.010207 0.006007 9 N 0.000053 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006139 -0.002364 0.001079 0.018570 0.032814 0.222838 11 C -0.008835 -0.010460 -0.011945 -0.025813 0.251433 -0.159454 12 C 0.252981 -0.078757 -0.000980 -0.076827 -0.613377 -0.091804 13 C 0.168267 -0.121917 -0.038834 0.113116 -0.122066 0.001269 14 C 0.205147 -0.032300 0.003913 -0.090396 0.006924 -0.043137 15 C -0.182159 -0.027938 -0.004371 0.115347 -0.003824 -0.001212 16 C -1.845857 0.030524 0.000173 0.022406 0.012947 -0.002145 17 C -3.661695 -0.002030 -0.000004 -0.065954 0.000836 0.022869 18 C 3.107229 0.005350 0.000013 -0.030213 0.011973 -0.020888 19 C -0.016942 -0.000000 -0.000000 -0.000223 -0.000245 0.000288 20 C 0.317837 -0.000050 -0.000002 0.012756 0.001949 -0.001862 21 C -0.247942 -0.000024 -0.000000 0.000589 0.000049 0.001789 22 C -0.035254 -0.000002 -0.000000 0.002998 -0.000309 0.000214 23 C -0.039383 -0.000002 0.000000 0.001373 -0.000947 0.000843 24 C -0.065830 -0.000004 0.000002 -0.007807 0.000999 -0.000546 25 C 0.362222 0.000067 -0.000002 0.026202 -0.001307 -0.006650 26 C -0.037027 0.028690 -0.058695 -0.052904 0.058759 0.110917 27 C 0.053798 0.025462 -0.030988 -0.040961 0.204107 0.065639 28 C 0.022487 -0.002740 0.258204 0.073194 0.059978 -0.004233 29 C -0.006306 0.086909 -0.172091 0.029507 0.037246 0.013892 30 C -0.028148 0.030662 0.028602 -0.014338 0.039682 -0.012037 31 C -0.115650 0.140663 0.021889 -0.055959 0.107673 -0.000009 32 H 0.000450 -0.000058 -0.000026 0.001300 0.019446 -0.047265 33 H -0.000155 0.003422 -0.001181 -0.001675 -0.083808 0.009420 34 H 0.005481 -0.002100 0.000698 0.016020 -0.095102 0.122639 35 H -0.164561 0.021366 0.000182 -0.012427 -0.000239 -0.009314 36 H -0.212428 -0.000037 -0.000000 -0.000222 -0.000900 0.000651 37 H 0.017732 0.000003 0.000000 -0.000195 0.000276 -0.000190 38 H 0.000280 -0.000000 0.000000 0.000027 0.000004 0.000008 39 H 0.000171 0.000000 -0.000000 -0.000330 -0.000100 0.000421 40 H 0.001271 0.000048 -0.000012 0.001223 0.004849 -0.009518 41 H -0.000387 -0.001509 -0.025841 -0.002475 0.015303 -0.016883 42 H 0.000020 -0.001569 -0.015300 -0.000506 0.000087 -0.000165 43 H 0.001075 -0.025905 -0.001702 0.000153 -0.001802 0.000291 44 H -0.001853 0.001662 -0.000150 0.004408 0.028053 -0.020267 45 H -0.097886 -0.003489 0.000050 0.002880 -0.091227 0.044929 46 H -0.003885 -0.001385 0.000881 -0.013452 -0.002597 0.001865 47 H -0.012919 0.000408 -0.000249 -0.000001 -0.000311 0.000488 48 H 0.000664 0.003151 -0.001516 0.005668 0.001482 -0.001951 7 8 9 10 11 12 1 S 0.000049 -0.210272 0.000053 0.006139 -0.008835 0.252981 2 F -0.000099 0.000115 0.000000 -0.002364 -0.010460 -0.078757 3 F 0.000934 -0.000030 0.000000 0.001079 -0.011945 -0.000980 4 O -0.005524 0.033351 0.000000 0.018570 -0.025813 -0.076827 5 N 0.075058 -0.010207 0.000000 0.032814 0.251433 -0.613377 6 N -0.031635 0.006007 -0.000000 0.222838 -0.159454 -0.091804 7 N 7.054045 -0.000389 0.000000 0.274626 0.053343 0.075309 8 N -0.000389 7.137472 0.000037 0.002506 0.002939 0.170306 9 N 0.000000 0.000037 7.075222 0.000000 -0.000000 -0.000002 10 C 0.274626 0.002506 0.000000 5.083032 -0.286045 -0.101814 11 C 0.053343 0.002939 -0.000000 -0.286045 6.447764 -1.230031 12 C 0.075309 0.170306 -0.000002 -0.101814 -1.230031 14.270035 13 C 0.007315 0.014471 -0.000007 -0.016935 0.297310 -2.469091 14 C 0.011291 -0.302717 0.000025 -0.029443 -0.057056 0.808409 15 C 0.001230 0.137453 -0.000001 0.002195 -0.021953 -0.185072 16 C 0.004555 0.383214 -0.000169 -0.019682 0.021085 0.140317 17 C -0.000455 0.086651 -0.000137 -0.005474 0.007057 -0.119360 18 C 0.000887 -0.275261 -0.003924 0.002801 -0.014978 -0.125620 19 C -0.000003 -0.002334 -0.304752 -0.000188 0.000073 0.000908 20 C 0.000079 -0.227150 0.032466 -0.000939 0.000353 0.007233 21 C -0.000074 -0.109955 0.001293 -0.000769 0.000408 -0.008956 22 C -0.000014 -0.032458 -0.056073 -0.000191 0.000264 0.004665 23 C 0.000003 0.017778 0.634316 -0.000104 -0.000092 0.005832 24 C 0.000004 0.049099 -0.033643 -0.000538 0.001061 -0.005425 25 C -0.000046 0.132310 0.003842 0.003630 -0.000778 0.041014 26 C -0.014177 0.041959 -0.000003 0.049249 0.225176 -1.934292 27 C -0.011884 -0.022790 0.000000 0.040224 0.012868 -1.571336 28 C 0.017628 -0.002565 0.000000 0.020014 -0.153842 0.266660 29 C -0.008350 0.000907 -0.000000 0.001813 0.071022 -0.322389 30 C 0.001909 -0.006545 0.000000 -0.003824 -0.007312 -0.563123 31 C -0.005617 0.003044 -0.000000 -0.004123 0.009646 -0.900634 32 H -0.024239 0.000218 0.000000 0.413264 -0.038993 0.053736 33 H -0.009965 0.000024 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-0.001853 -0.097886 -0.003885 -0.012919 0.000664 2 F -0.025905 0.001662 -0.003489 -0.001385 0.000408 0.003151 3 F -0.001702 -0.000150 0.000050 0.000881 -0.000249 -0.001516 4 O 0.000153 0.004408 0.002880 -0.013452 -0.000001 0.005668 5 N -0.001802 0.028053 -0.091227 -0.002597 -0.000311 0.001482 6 N 0.000291 -0.020267 0.044929 0.001865 0.000488 -0.001951 7 N 0.000185 -0.006359 0.005627 -0.000047 0.000064 0.000220 8 N -0.000173 0.017606 -0.045872 -0.017566 0.012914 0.008972 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000215 0.006374 -0.034451 -0.001549 0.000284 0.001108 11 C 0.000700 0.038204 0.021102 0.005562 -0.001024 -0.009259 12 C 0.005128 0.430272 0.194106 -0.021949 -0.031234 0.020035 13 C 0.009181 -0.169869 -0.084403 -0.016465 -0.008401 0.009007 14 C -0.002414 0.026564 0.098879 0.009433 -0.109700 -0.162581 15 C 0.003604 0.010414 -0.081166 0.316172 0.557095 0.516534 16 C -0.003281 -0.012323 0.263293 0.042930 0.002096 -0.098707 17 C -0.000062 -0.006956 0.069197 -0.009305 0.020700 -0.009899 18 C -0.000559 0.004021 -0.110469 -0.013903 -0.050249 0.004204 19 C 0.000000 0.000067 0.001538 0.000037 0.000003 -0.000008 20 C -0.000021 -0.001338 0.006324 -0.002215 -0.003951 0.002731 21 C -0.000014 -0.000795 0.000614 0.002176 -0.002272 0.000182 22 C -0.000001 -0.000134 -0.000896 0.000667 -0.000238 0.000075 23 C 0.000001 -0.000034 0.004736 0.001077 -0.000196 -0.000139 24 C 0.000007 0.000504 0.005786 0.000028 0.001998 -0.001610 25 C 0.000028 0.000536 -0.014441 0.007259 0.001272 -0.002291 26 C -0.006403 0.004771 -0.088404 0.041938 0.023448 0.013614 27 C 0.010930 -0.020035 0.014864 0.011262 -0.002665 0.031479 28 C -0.002975 -0.005084 0.004942 -0.009202 -0.009560 -0.004809 29 C -0.113867 0.007795 -0.001542 -0.001945 0.003030 0.011559 30 C 0.385754 0.037186 -0.014591 0.001892 0.004457 0.014154 31 C -0.015908 0.028811 -0.037425 -0.004973 0.018891 0.055248 32 H -0.000045 0.002256 -0.005782 -0.000143 0.000016 0.000039 33 H -0.000347 -0.025145 0.020230 0.000229 -0.000275 -0.000548 34 H 0.000168 -0.010403 0.039768 0.013492 -0.000778 -0.005870 35 H -0.006165 -0.028678 0.027596 0.008322 -0.033875 -0.017226 36 H -0.000003 -0.000868 -0.001010 -0.000677 0.001298 -0.000440 37 H 0.000000 0.000230 0.000267 0.000373 -0.000371 0.000021 38 H 0.000000 -0.000009 -0.000129 -0.000039 0.000031 -0.000000 39 H -0.000000 -0.000007 0.000019 0.000283 -0.000045 -0.000024 40 H 0.000002 0.001113 -0.005763 -0.008153 0.002258 0.001186 41 H 0.001376 0.001310 -0.007337 -0.002897 0.000006 -0.000294 42 H -0.000625 -0.000024 -0.000283 -0.000141 0.000092 -0.000713 43 H 0.699038 -0.002975 0.000812 0.000329 0.000216 -0.001869 44 H -0.002975 0.768470 -0.126870 -0.003856 0.001684 0.004044 45 H 0.000812 -0.126870 0.877547 0.009593 -0.004868 -0.007481 46 H 0.000329 -0.003856 0.009593 0.681844 -0.028168 -0.050937 47 H 0.000216 0.001684 -0.004868 -0.028168 0.621915 -0.006861 48 H -0.001869 0.004044 -0.007481 -0.050937 -0.006861 0.651144 Mulliken charges: 1 1 S -0.797857 2 F -0.304325 3 F -0.308930 4 O -0.541375 5 N 0.490718 6 N -0.377269 7 N -0.466635 8 N -0.018887 9 N -0.339092 10 C 0.365790 11 C 0.228694 12 C -0.520571 13 C 0.009975 14 C -0.075138 15 C -0.459213 16 C 1.227734 17 C 0.730586 18 C -0.339877 19 C -0.834150 20 C 0.847927 21 C -0.213425 22 C -0.354749 23 C 1.248268 24 C -0.528169 25 C 0.016936 26 C 0.549944 27 C -0.308942 28 C -0.072297 29 C 0.176954 30 C -0.377163 31 C 0.202260 32 H -0.017293 33 H 0.008381 34 H 0.569735 35 H 0.087231 36 H 0.006543 37 H 0.006856 38 H 0.045285 39 H 0.057983 40 H -0.048229 41 H -0.000131 42 H 0.068928 43 H 0.068354 44 H 0.017677 45 H 0.151093 46 H 0.057804 47 H 0.033548 48 H 0.028514 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.797857 2 F -0.304325 3 F -0.308930 4 O 0.028360 5 N 0.490718 6 N -0.377269 7 N -0.466635 8 N -0.018887 9 N -0.339092 10 C 0.348497 11 C 0.237076 12 C -0.351801 13 C 0.009975 14 C 0.012092 15 C -0.339347 16 C 1.227734 17 C 0.737129 18 C -0.339877 19 C -0.834150 20 C 0.847927 21 C -0.206570 22 C -0.309464 23 C 1.248268 24 C -0.470186 25 C -0.031293 26 C 0.549944 27 C -0.309072 28 C -0.072297 29 C 0.245881 30 C -0.308809 31 C 0.202260 Electronic spatial extent (au): = 99919.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2792 Y= 0.9069 Z= -3.2286 Tot= 12.7289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5746 YY= -195.3572 ZZ= -237.3537 XY= -100.0359 XZ= -92.1372 YZ= -5.0415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5205 YY= 16.7380 ZZ= -25.2586 XY= -100.0359 XZ= -92.1372 YZ= -5.0415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.3352 YYY= -5136.3276 ZZZ= -3980.9756 XYY= -1032.7602 XXY= -1695.6312 XXZ= -1226.4185 XZZ= -1025.7325 YZZ= -1561.4559 YYZ= -1196.6135 XYZ= -575.1519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4162.9530 YYYY= -94593.5275 ZZZZ= -60047.8135 XXXY= -2299.4994 XXXZ= -2922.2530 YYYX= -12044.2549 YYYZ= -27325.8328 ZZZX= -12727.2871 ZZZY= -24128.4039 XXYY= -16312.6251 XXZZ= -11061.5261 YYZZ= -21711.0842 XXYZ= -8498.6517 YYXZ= -5092.7523 ZZXY= -5547.6357 N-N= 3.122960062357D+03 E-N=-1.045219190639D+04 KE= 1.788238581323D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S, 0,-2.964491,7.976604,6.69539\F,0,-1.994765,10.815135,2.800208\F,0,2.38 6987,9.360138,-0.036061\O,0,1.081034,8.426398,4.47961\N,0,1.111828,11. 204075,5.090519\N,0,2.12245,10.931595,5.940791\N,0,2.691275,12.623056, 4.552815\N,0,-0.489715,7.380878,6.490457\N,0,3.765528,4.2124,11.970404 \C,0,3.042682,11.807289,5.578979\C,0,1.467979,12.209504,4.271972\C,0,- 0.110352,10.433935,5.116185\C,0,-0.055259,9.193687,4.184244\C,0,-1.352 9,8.342847,4.379039\C,0,-1.366134,7.118941,3.456155\C,0,-1.476023,7.89 42,5.808478\C,0,-2.183966,7.277348,8.050514\C,0,-0.864691,7.031799,7.7 69188\C,0,2.980429,4.692467,11.260116\C,0,0.122879,6.4372,8.679386\C,0 ,-0.115401,6.360267,10.059252\C,0,0.815449,5.786629,10.90869\C,0,2.015 182,5.282162,10.387289\C,0,2.26872,5.360235,9.011606\C,0,1.328085,5.93 3235,8.170889\C,0,0.068974,9.646647,2.734862\C,0,1.185372,9.289432,1.9 78296\C,0,1.299914,9.719913,0.665791\C,0,0.336108,10.505723,0.054411\C ,0,-0.782378,10.869068,0.796875\C,0,-0.895021,10.438603,2.108454\H,0,4 .000061,11.862238,6.079892\H,0,0.813355,12.605995,3.508312\H,0,0.89800 7,7.979862,5.329455\H,0,-2.211516,8.977307,4.142472\H,0,-2.733963,7.06 999,8.957305\H,0,-1.029308,6.766909,10.479602\H,0,0.623713,5.734081,11 .974932\H,0,3.197125,4.969641,8.60887\H,0,1.518958,5.98738,7.104963\H, 0,1.958298,8.675422,2.423412\H,0,0.459676,10.823435,-0.974746\H,0,-1.5 69169,11.48195,0.371102\H,0,-0.941525,11.084433,4.839184\H,0,-0.251356 ,10.109638,6.1487\H,0,-0.485238,6.498889,3.638142\H,0,-2.260589,6.5171 47,3.63575\H,0,-1.365669,7.427284,2.407814\\Version=ES64L-G16RevA.03\H F=-1794.1459262\RMSD=8.332e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 1 days 6 hours 20 minutes 37.5 seconds. Elapsed time: 0 days 7 hours 35 minutes 50.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 11:43:42 2024.