Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-64523.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= 64525. 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=dm so) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=21,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.9645 7.97675 6.6956 F -1.99433 10.81529 2.80016 F 2.38745 9.35952 -0.03567 O 1.08101 8.42631 4.48008 N 1.11171 11.2044 5.09034 N 2.12292 10.93188 5.93991 N 2.6904 12.62412 4.55236 N -0.48979 7.38084 6.49049 N 3.76561 4.21217 11.97015 C 3.04269 11.80802 5.57796 C 1.46703 12.2103 4.27206 C -0.11033 10.43397 5.11635 C -0.05521 9.19369 4.18446 C -1.35294 8.34298 4.37918 C -1.36634 7.11911 3.45626 C -1.47612 7.89429 5.80861 C -2.18397 7.27738 8.05063 C -0.86473 7.03173 7.76923 C 2.98043 4.69222 11.25992 C 0.12283 6.43703 8.67936 C -0.11539 6.36014 10.05924 C 0.81547 5.78646 10.90864 C 2.01515 5.28191 10.38716 C 2.26863 5.35991 9.01145 C 1.32798 5.93295 8.17079 C 0.06923 9.64655 2.73507 C 1.18564 9.28913 1.9786 C 1.30031 9.7195 0.66607 C 0.33666 10.50537 0.05454 C -0.78184 10.8689 0.7969 C -0.89462 10.43857 2.10851 H 4.00034 11.86305 6.07835 H 0.8118 12.60697 3.50902 H 0.89744 7.97933 5.32961 H -2.21148 8.97754 4.14262 H -2.73396 7.07006 8.95744 H -1.02925 6.76681 10.47964 H 0.62376 5.73395 11.97489 H 3.19697 4.96922 8.60864 H 1.51879 5.98701 7.10485 H 1.95843 8.675 2.42377 H 0.4603 10.82298 -0.97464 H -1.56851 11.48184 0.37101 H -0.94164 11.08434 4.8395 H -0.25111 10.1097 6.1489 H -0.48557 6.49886 3.63825 H -2.26091 6.51749 3.63582 H -1.36582 7.42748 2.40792 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964495 7.976754 6.695596 2 9 0 -1.994333 10.815289 2.800159 3 9 0 2.387450 9.359522 -0.035665 4 8 0 1.081012 8.426307 4.480076 5 7 0 1.111708 11.204399 5.090344 6 7 0 2.122925 10.931878 5.939906 7 7 0 2.690404 12.624116 4.552358 8 7 0 -0.489786 7.380839 6.490488 9 7 0 3.765610 4.212166 11.970148 10 6 0 3.042686 11.808017 5.577959 11 6 0 1.467033 12.210300 4.272060 12 6 0 -0.110327 10.433968 5.116351 13 6 0 -0.055209 9.193686 4.184461 14 6 0 -1.352942 8.342983 4.379181 15 6 0 -1.366335 7.119110 3.456256 16 6 0 -1.476121 7.894291 5.808605 17 6 0 -2.183968 7.277380 8.050632 18 6 0 -0.864726 7.031732 7.769225 19 6 0 2.980434 4.692220 11.259921 20 6 0 0.122833 6.437031 8.679356 21 6 0 -0.115389 6.360137 10.059244 22 6 0 0.815473 5.786458 10.908641 23 6 0 2.015151 5.281915 10.387159 24 6 0 2.268629 5.359908 9.011448 25 6 0 1.327976 5.932953 8.170788 26 6 0 0.069232 9.646552 2.735068 27 6 0 1.185636 9.289134 1.978597 28 6 0 1.300314 9.719501 0.666071 29 6 0 0.336659 10.505368 0.054538 30 6 0 -0.781835 10.868903 0.796900 31 6 0 -0.894623 10.438571 2.108514 32 1 0 4.000341 11.863048 6.078347 33 1 0 0.811800 12.606973 3.509019 34 1 0 0.897438 7.979325 5.329611 35 1 0 -2.211479 8.977540 4.142622 36 1 0 -2.733958 7.070059 8.957440 37 1 0 -1.029254 6.766814 10.479642 38 1 0 0.623758 5.733949 11.974888 39 1 0 3.196965 4.969220 8.608641 40 1 0 1.518786 5.987012 7.104846 41 1 0 1.958431 8.674998 2.423767 42 1 0 0.460299 10.822981 -0.974641 43 1 0 -1.568514 11.481840 0.371005 44 1 0 -0.941642 11.084337 4.839501 45 1 0 -0.251105 10.109696 6.148900 46 1 0 -0.485574 6.498861 3.638248 47 1 0 -2.260910 6.517492 3.635823 48 1 0 -1.365819 7.427477 2.407922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916597 0.000000 3 F 8.710065 5.418596 0.000000 4 O 4.634302 4.241120 4.792660 0.000000 5 N 5.441503 3.878640 5.595271 2.844497 0.000000 6 N 5.931751 5.179133 6.184636 3.081326 1.348549 7 N 7.626882 5.318723 5.639088 4.496328 2.190275 8 N 2.553697 5.260954 7.401645 2.757203 4.375477 9 N 9.342769 12.683331 13.135225 9.003734 10.161999 10 C 7.212067 5.837229 6.159321 4.060723 2.081057 11 C 6.590514 4.011683 5.246961 3.809316 1.344500 12 C 4.083894 3.009922 5.825512 2.419677 1.444856 13 C 4.031212 2.882029 4.878888 1.402589 2.495052 14 C 2.845524 3.002830 5.874925 2.437469 3.842910 15 C 3.712545 3.806125 5.594985 2.957445 5.049805 16 C 1.734592 4.225106 7.157484 2.930351 4.262578 17 C 1.713029 6.334053 9.519526 4.972826 5.919988 18 C 2.540625 6.346884 8.769924 4.068075 5.337963 19 C 8.183117 11.567534 12.236241 7.969787 9.163203 20 C 3.979654 7.629973 9.466839 4.744394 6.048692 21 C 4.695209 8.721991 10.824403 6.068571 7.047170 22 C 6.069209 9.946438 11.619627 6.954550 7.955779 23 C 6.759191 10.210620 11.198247 6.756733 7.996767 24 C 6.292586 9.301298 9.892486 5.598801 7.132433 25 C 4.977813 7.982393 8.955989 4.460848 6.109341 26 C 5.260942 2.372443 3.624015 2.357488 3.010144 27 C 6.418412 3.621645 2.346607 2.648172 3.654678 28 C 7.588210 4.075510 1.343087 4.033247 4.670619 29 C 7.835506 3.614970 2.350924 4.945902 5.142829 30 C 6.922654 2.342237 3.607737 4.796067 4.704437 31 C 5.602342 1.352646 4.066184 3.684650 3.674666 32 H 7.999576 6.912339 6.800750 4.784155 3.123167 33 H 6.771529 3.403968 5.058992 4.300395 2.134888 34 H 4.096395 4.775265 5.736834 0.977344 3.241028 35 H 2.843639 2.286193 6.225282 3.355329 4.111040 36 H 2.447689 7.244715 10.599358 6.036571 6.843708 37 H 4.419063 8.734757 11.356394 6.572818 7.302083 38 H 6.765845 10.809721 12.669206 7.976846 8.806865 39 H 7.118187 9.739844 9.729033 5.785651 7.456820 40 H 4.922029 7.361019 7.944514 3.609879 5.607589 41 H 6.555247 4.510749 2.588713 2.249471 3.771663 42 H 8.869203 4.502709 2.595631 5.990264 6.111780 43 H 7.364431 2.554682 4.507690 5.765478 5.434402 44 H 4.146576 2.310727 6.150210 3.359381 2.072096 45 H 3.494396 3.840673 6.765617 2.719064 2.043569 46 H 4.204354 4.648688 5.471315 2.622578 5.177063 47 H 3.462180 4.386394 6.569947 3.940150 5.954602 48 H 4.608863 3.467874 4.877596 3.358343 5.253443 6 7 8 9 10 6 N 0.000000 7 N 2.260750 0.000000 8 N 4.442891 6.431323 0.000000 9 N 9.176969 11.266791 7.627290 0.000000 10 C 1.320828 1.357195 5.736809 9.953876 0.000000 11 C 2.201424 1.321532 5.663414 11.336409 2.085638 12 C 2.431784 3.599851 3.369546 10.035350 3.470243 13 C 3.293504 4.409262 2.965305 10.001556 4.286434 14 C 4.606505 5.891242 2.475556 10.044202 5.724079 15 C 5.734165 6.925580 3.169133 10.357294 6.776942 16 C 4.711402 6.427234 1.304398 8.888104 5.982480 17 C 6.029913 8.036480 2.305430 7.756005 7.345658 18 C 5.242481 7.366271 1.377543 6.858405 6.548467 19 C 8.244466 10.391847 6.482175 1.162487 9.106214 20 C 5.631039 7.867945 2.461142 5.389727 6.855049 21 C 6.548268 8.799756 3.730687 4.829854 7.728826 22 C 7.271389 9.522146 4.875021 3.508347 8.344808 23 C 7.191089 9.402595 5.085689 2.591201 8.171551 24 C 6.364153 8.534055 4.248324 3.508870 7.346164 25 C 5.531549 7.727930 2.867759 4.830973 6.646756 26 C 4.017550 4.363367 4.421440 11.335011 4.647084 27 C 4.389657 4.473330 5.177431 11.500564 4.769572 28 C 5.473562 5.047015 6.526686 12.813687 5.614660 29 C 6.165242 5.500872 7.201885 13.904814 6.287102 30 C 5.906954 5.407465 6.683474 13.777985 6.194144 31 C 4.901889 4.858127 5.358667 12.559368 5.423544 32 H 2.100222 2.150303 6.357775 9.659421 1.081906 33 H 3.230202 2.148954 6.155953 12.279596 3.145742 34 H 3.254512 5.039140 1.905311 8.155650 4.395753 35 H 5.082984 6.123223 3.320566 10.940957 6.138244 36 H 6.899889 8.926141 3.349439 7.712869 8.199924 37 H 6.920491 9.125598 4.072027 5.633698 8.125326 38 H 8.104750 10.336314 5.833598 3.491000 9.146924 39 H 6.620347 8.677988 4.888211 3.492308 7.481843 40 H 5.116031 7.206874 2.520823 5.645304 6.207878 41 H 4.181363 4.545571 4.920044 10.691873 4.576062 42 H 7.112464 6.226168 8.275213 14.906224 7.111651 43 H 6.703867 6.076750 7.445128 14.691534 6.962896 44 H 3.259709 3.955392 4.079930 10.964993 4.116297 45 H 2.521047 4.186135 2.760491 9.208789 3.749577 46 H 5.635028 6.959970 2.985494 9.629231 6.663200 47 H 6.634276 7.914948 3.468625 10.540135 7.738842 48 H 6.076765 6.932287 4.175758 11.318390 6.976617 11 12 13 14 15 11 C 0.000000 12 C 2.521160 0.000000 13 C 3.380067 1.552339 0.000000 14 C 4.787471 2.541600 1.563881 0.000000 15 C 5.883343 3.914301 2.559922 1.532917 0.000000 16 C 5.445279 2.965564 2.518980 1.503247 2.479214 17 C 7.207018 4.782681 4.811561 3.912246 4.669247 18 C 6.669695 4.379734 4.263789 3.667442 4.342919 19 C 10.375072 8.959014 8.918546 8.913518 9.256424 20 C 7.386594 5.359559 5.275882 4.929713 5.473904 21 C 8.379735 6.405335 6.522706 6.142176 6.763162 22 C 9.259292 7.483788 7.588273 7.339734 7.878724 23 C 9.257288 7.670901 7.619830 7.537240 7.927619 24 C 8.368526 6.824756 6.587707 6.593361 6.867890 25 C 7.390839 5.626494 5.332578 5.231811 5.558155 26 C 3.299848 2.514513 1.523586 2.534754 2.994817 27 C 3.724563 3.582690 2.532714 3.619721 3.661289 28 C 4.385776 4.722855 3.806966 4.766734 4.653835 29 C 4.687433 5.082012 4.350900 5.121835 5.092997 30 C 4.351263 4.392920 3.848364 4.420314 4.634087 31 C 3.660242 3.108412 2.562013 3.123696 3.613550 32 H 3.130640 4.457050 5.211505 6.628398 7.627681 33 H 1.081162 2.855834 3.585869 4.860545 5.904549 34 H 4.398182 2.662018 1.921868 2.469772 3.061715 35 H 4.898871 2.735721 2.167480 1.093485 2.153864 36 H 8.125465 5.740495 5.870845 4.948535 5.668847 37 H 8.625373 6.561809 6.816728 6.309097 7.040290 38 H 10.098901 8.346771 8.551113 8.270983 8.856988 39 H 8.615790 7.279955 6.927923 7.069106 7.210604 40 H 6.837885 5.136491 4.613986 4.607241 4.787252 41 H 4.019455 3.824100 2.724670 3.859931 3.813252 42 H 5.519605 6.130019 5.434766 6.172653 6.057070 43 H 4.996342 5.073722 4.697679 5.095524 5.347248 44 H 2.718731 1.091197 2.188470 2.809997 4.220990 45 H 3.299555 1.091388 2.176343 2.732622 4.175844 46 H 6.069178 4.220268 2.783100 2.168431 1.092506 47 H 6.834502 4.706990 3.511144 2.170116 1.092910 48 H 5.863059 4.236843 2.827240 2.173518 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430702 0.000000 18 C 2.227519 1.371106 0.000000 19 C 7.735049 6.607090 5.695922 0.000000 20 C 3.594645 2.534327 1.468768 4.227241 0.000000 21 C 4.719444 3.025703 2.501346 3.715870 1.402410 22 C 5.975344 4.403148 3.772229 2.451084 2.423367 23 C 6.322709 5.203253 4.267216 1.428714 2.798527 24 C 5.541160 4.942215 3.762450 2.451143 2.423823 25 C 4.158090 3.762402 2.485259 3.716555 1.401822 26 C 3.860721 6.240601 5.749113 10.280740 6.755624 27 C 4.868213 7.229868 6.544557 10.511703 7.359634 28 C 6.122552 8.522671 7.897234 11.845928 8.739211 29 C 6.573673 8.983929 8.545517 12.897397 9.538583 30 C 5.869202 8.214721 7.958899 12.719312 9.088071 31 C 4.527933 6.853051 6.606898 11.479759 7.760380 32 H 6.768710 7.947574 7.061838 8.905599 7.158350 33 H 5.721193 7.616130 7.214112 11.288169 8.079310 34 H 2.422901 4.170341 3.155134 7.093131 3.768219 35 H 2.118886 4.261906 4.330377 9.796728 5.699575 36 H 3.489509 1.080635 2.215254 6.603773 2.939270 37 H 4.825918 2.737541 2.728298 4.581525 2.162658 38 H 6.862916 5.066092 4.646227 2.674004 3.406726 39 H 6.183363 5.881617 4.632052 2.674491 3.407309 40 H 3.779871 4.033602 2.685883 4.591029 2.151809 41 H 4.884954 7.125617 6.264540 9.746006 6.892772 42 H 7.638022 10.050820 9.622082 13.914806 10.608963 43 H 6.515101 8.776841 8.662127 13.614711 9.866076 44 H 3.376570 5.132997 5.001280 9.872367 6.121687 45 H 2.554307 3.921040 3.532116 8.118770 4.475657 46 H 2.763848 4.791635 4.182425 8.565458 5.078066 47 H 2.689322 4.480389 4.393038 9.430280 5.579062 48 H 3.434345 5.703689 5.399192 10.233740 6.521346 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410247 1.402047 0.000000 24 C 2.789601 2.427540 1.401041 0.000000 25 C 2.414965 2.789258 2.410054 1.385611 0.000000 26 C 8.029830 9.069978 9.021705 7.912371 6.702410 27 C 8.693017 9.599554 9.351461 8.128511 7.044675 28 C 10.075775 10.982447 10.709935 9.465147 8.405920 29 C 10.838885 11.845207 11.698925 10.508782 9.368202 30 C 10.322991 11.429346 11.445988 10.350515 9.120807 31 C 8.969668 10.099942 10.178106 9.135069 7.873481 32 H 7.941587 8.390475 8.112839 7.341167 6.832706 33 H 9.098796 10.063491 10.119948 9.215152 8.157271 34 H 5.100688 5.995078 5.839871 4.722016 3.527788 35 H 6.800795 8.069972 8.397398 7.540829 6.166310 36 H 2.928287 4.248915 5.272152 5.287098 4.290820 37 H 1.085021 2.132641 3.388492 3.874405 3.403331 38 H 2.146658 1.084617 2.158980 3.409910 3.873849 39 H 3.874350 3.410188 2.158145 1.084757 2.147933 40 H 3.396795 3.873465 3.393688 2.142581 1.084234 41 H 8.243775 9.035657 8.656318 7.381300 6.398792 42 H 11.916166 12.911433 12.736227 11.525502 10.406926 43 H 11.054655 12.213212 12.312801 11.263169 10.000821 44 H 7.088475 8.245571 8.554954 7.776893 6.541055 45 H 5.419262 6.517907 6.812211 6.091283 4.901705 46 H 6.433154 7.420165 7.299478 6.144439 4.914584 47 H 6.774095 7.930474 8.086525 7.124189 5.812718 48 H 7.825952 8.928225 8.927632 7.816048 6.534582 26 27 28 29 30 26 C 0.000000 27 C 1.395118 0.000000 28 C 2.408658 1.386034 0.000000 29 C 2.827423 2.429401 1.385709 0.000000 30 C 2.444372 2.786220 2.381929 1.390787 0.000000 31 C 1.396023 2.380244 2.723133 2.395691 1.385005 32 H 5.616403 5.599602 6.416983 7.179982 7.193832 33 H 3.148730 3.672874 4.081482 4.071356 3.593904 34 H 3.193309 3.609426 4.993909 5.875522 5.631615 35 H 2.762323 4.039862 4.996959 5.053681 4.100609 36 H 7.294800 8.306128 9.593836 10.024555 9.210668 37 H 8.335346 9.139781 10.509587 11.159090 10.518738 38 H 10.049390 10.624541 12.009650 12.843037 12.381069 39 H 8.133819 8.164838 9.447056 10.583145 10.566949 40 H 5.881190 6.106834 7.445605 8.456938 8.301560 41 H 2.147067 1.082844 2.147929 3.404944 3.868976 42 H 3.911376 3.405938 2.148308 1.084147 2.164108 43 H 3.411640 3.870097 3.379804 2.164101 1.084409 44 H 2.741848 3.991596 4.930179 4.986495 4.051490 45 H 3.459966 4.486532 5.711442 6.135411 5.431572 46 H 3.321371 3.651439 4.732415 5.437936 5.220948 47 H 4.003990 4.723037 5.635122 5.956184 5.402030 48 H 2.662835 3.187477 3.923733 4.232052 3.844456 31 32 33 34 35 31 C 0.000000 32 H 6.461376 0.000000 33 H 3.094392 4.161930 0.000000 34 H 4.431122 5.027118 4.973632 0.000000 35 H 2.829544 7.117577 4.765968 3.474297 0.000000 36 H 7.850975 8.752868 8.539034 5.212959 5.205184 37 H 9.141975 8.404750 9.278282 5.630732 6.814895 38 H 11.035592 9.150758 10.906180 7.019709 8.938895 39 H 9.429027 7.387331 9.488437 5.010049 8.078566 40 H 7.113667 6.460620 7.566616 2.739862 5.624314 41 H 3.368901 5.262035 4.237094 3.170741 4.520414 42 H 3.389606 7.959791 4.838325 6.929723 6.060564 43 H 2.135761 7.983183 4.096212 6.552580 4.572747 44 H 2.806691 5.154059 2.676408 3.641912 2.556701 45 H 4.104509 4.599349 3.786176 2.555165 3.024896 46 H 4.246024 7.406215 6.245711 2.639167 3.062187 47 H 4.424282 8.587442 6.821980 3.870534 2.512195 48 H 3.062410 7.870323 5.725523 3.736728 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.305444 0.000000 38 H 4.707912 2.456628 0.000000 39 H 6.301669 4.959125 4.305557 0.000000 40 H 4.763499 4.299982 4.958067 2.472566 0.000000 41 H 8.202635 8.801395 10.082412 7.315697 5.415815 42 H 11.087558 12.242216 13.914570 11.558337 9.475500 43 H 9.723628 11.167220 13.133713 11.531811 9.223295 44 H 6.023641 7.103511 9.054881 8.290304 6.096574 45 H 4.826163 5.525912 7.338575 6.660631 4.587251 46 H 5.803042 6.868192 8.444837 6.372260 4.036923 47 H 5.371100 6.958232 8.858626 7.544168 5.157677 48 H 6.700428 8.105703 9.917323 8.081519 5.697103 41 42 43 44 45 41 H 0.000000 42 H 4.290385 0.000000 43 H 4.952932 2.522091 0.000000 44 H 4.477846 5.986484 4.529728 0.000000 45 H 4.562568 7.194422 6.082961 1.772369 0.000000 46 H 3.490515 6.393077 6.056213 4.762100 4.404143 47 H 4.891498 6.870123 5.981906 4.903609 4.822738 48 H 3.550662 5.128926 4.541803 4.411930 4.736222 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.775066 1.771158 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): 0.2303223 0.0724275 0.0656479 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 3122.9560758938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1360 251. Error on total polarization charges = 0.02112 SCF Done: E(RPBE1PBE) = -1794.14612154 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 0.12992827D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1395 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1360 251. 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 132 NMult 128 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8333 1.1255 -1.5954 7.1730 0.7323 2 -0.1906 -0.1812 0.6412 0.4803 0.0547 3 -0.3049 0.2704 -0.4647 0.3820 0.0443 4 -0.0308 -0.4299 0.7002 0.6760 0.0817 5 0.2379 -0.2309 0.3977 0.2681 0.0334 6 -0.1232 0.2616 -0.6361 0.4883 0.0615 7 0.2140 -0.2412 0.4097 0.2719 0.0352 8 -0.5879 0.3413 -0.0765 0.4679 0.0615 9 -0.1982 0.0969 0.2408 0.1067 0.0141 10 -0.0303 0.1506 -0.0498 0.0261 0.0035 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2808 -0.1721 0.2439 0.1679 0.7311 2 0.0332 0.0311 -0.1097 0.0141 0.0550 3 0.0530 -0.0469 0.0809 0.0116 0.0443 4 0.0066 0.0783 -0.1281 0.0226 0.0831 5 -0.0444 0.0432 -0.0746 0.0094 0.0336 6 0.0239 -0.0499 0.1214 0.0178 0.0628 7 -0.0415 0.0465 -0.0798 0.0103 0.0352 8 0.1158 -0.0679 0.0152 0.0182 0.0617 9 0.0392 -0.0195 -0.0477 0.0042 0.0141 10 0.0065 -0.0294 0.0097 0.0010 0.0033 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7604 4.5670 -3.3387 2 -2.0491 -0.1518 -0.6280 3 1.7305 0.9338 -0.6332 4 -3.1066 -0.8818 -0.4067 5 -1.6008 -0.8020 0.5399 6 2.1893 -0.2150 -0.6343 7 -1.7022 -0.9617 0.5071 8 1.5907 2.2989 -1.1110 9 -0.4520 0.7074 -0.6217 10 0.5849 0.6066 0.0474 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0762 -4.2368 7.9824 3.1447 5.0627 0.1121 2 -0.2388 0.9880 -2.6670 0.5599 0.4390 -1.2038 3 0.1185 -1.2161 2.3195 0.5316 1.0104 0.3438 4 -0.7973 2.3390 -1.7600 0.4964 -0.0063 -1.2202 5 -0.1529 1.1274 -2.0668 -0.4350 -0.8574 -0.3489 6 -0.0213 -1.8547 1.1262 0.6836 -0.0927 2.2444 7 -0.2021 1.1561 -2.4813 -0.2338 -0.9655 -0.2016 8 0.4408 -1.6414 0.2732 1.2341 2.0301 -0.9324 9 0.0588 -0.6507 -1.2537 0.4312 0.4042 -0.9098 10 -0.0840 -0.8252 0.1498 -0.0586 0.3181 -0.2365 <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 87.6457 155.4362 -163.7445 26.4458 89.70 2 -22.5301 46.0500 -39.6335 -5.3712 90.87 3 -9.4079 31.8529 -35.9335 -4.4962 90.86 4 -156.1838 170.2239 -159.8961 -48.6187 94.38 5 -10.3043 26.3079 -30.3069 -4.7678 91.19 6 22.5980 -101.4277 26.2488 -17.5270 92.64 7 -39.4044 36.3887 -49.7678 -17.5945 94.06 8 -29.3706 72.6830 -3.2579 13.3515 88.43 9 5.6828 -5.6536 -6.6142 -2.1950 91.56 10 -15.1852 5.8356 -38.5981 -15.9826 120.52 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 7468.1331 -3634.9419 -3766.7157 22.1585 2 -276.2191 -19.4483 284.7523 -3.6383 3 373.0994 -178.5348 -208.0634 -4.4996 4 -67.5647 -268.0958 201.3615 -44.7663 5 269.2875 -130.9651 -151.8656 -4.5144 6 190.7672 39.7743 -285.3415 -18.2667 7 257.6320 -164.0166 -146.9460 -17.7769 8 661.2870 -554.7848 -60.0625 15.4799 9 -63.3521 -48.4575 105.8705 -1.9797 10 12.5190 -64.6161 1.6698 -16.8091 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5147 -0.1936 -0.3892 1.0975 0.7317 2 -0.0063 -0.0056 -0.0704 0.0823 0.0549 3 -0.0162 -0.0127 -0.0376 0.0664 0.0443 4 -0.0002 -0.0336 -0.0897 0.1236 0.0824 5 -0.0106 -0.0100 -0.0297 0.0502 0.0335 6 -0.0029 -0.0130 -0.0772 0.0932 0.0621 7 -0.0089 -0.0112 -0.0327 0.0528 0.0352 8 -0.0681 -0.0232 -0.0012 0.0924 0.0616 9 -0.0078 -0.0019 -0.0115 0.0212 0.0141 10 -0.0002 -0.0044 -0.0005 0.0051 0.0034 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1670 eV 297.54 nm f=0.7323 =0.000 113 -> 114 0.69886 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99298552 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 4.6516 eV 266.54 nm f=0.0547 =0.000 109 -> 114 0.40130 113 -> 115 0.50481 113 -> 116 -0.16901 113 -> 117 -0.18749 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7295 eV 262.15 nm f=0.0443 =0.000 112 -> 114 0.69471 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9299 eV 251.50 nm f=0.0817 =0.000 109 -> 114 -0.37208 113 -> 115 0.45612 113 -> 116 0.10263 113 -> 117 0.31745 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0842 eV 243.86 nm f=0.0334 =0.000 111 -> 114 0.68978 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1412 eV 241.16 nm f=0.0615 =0.000 110 -> 118 -0.24754 112 -> 115 0.33752 112 -> 116 0.48407 113 -> 116 -0.20704 113 -> 117 0.10032 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2827 eV 234.70 nm f=0.0352 =0.000 106 -> 114 0.16966 107 -> 114 0.20836 108 -> 114 0.11133 110 -> 114 0.60714 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3637 eV 231.16 nm f=0.0615 =0.000 103 -> 114 0.10676 106 -> 114 0.19595 107 -> 114 0.44116 107 -> 115 0.12424 108 -> 114 -0.17040 109 -> 114 0.22437 110 -> 114 -0.22258 113 -> 116 0.15972 113 -> 117 0.21927 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3928 eV 229.91 nm f=0.0141 =0.000 112 -> 115 0.32628 113 -> 116 0.57237 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4452 eV 227.69 nm f=0.0035 =0.000 108 -> 114 -0.12874 110 -> 114 0.14562 111 -> 115 -0.14385 112 -> 115 0.38879 112 -> 116 -0.30266 112 -> 117 0.16700 113 -> 116 -0.21044 113 -> 117 0.22564 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07535 -24.79998 -24.79356 -19.21277 -14.48187 Alpha occ. eigenvalues -- -14.41595 -14.40820 -14.39588 -14.38568 -10.32618 Alpha occ. eigenvalues -- -10.32265 -10.31954 -10.31417 -10.29560 -10.28577 Alpha occ. eigenvalues -- -10.28182 -10.28129 -10.27904 -10.27538 -10.27300 Alpha occ. eigenvalues -- -10.26915 -10.26396 -10.26265 -10.25839 -10.25806 Alpha occ. eigenvalues -- -10.25130 -10.25088 -10.24954 -10.24844 -10.24704 Alpha occ. eigenvalues -- -10.22107 -8.05836 -5.99478 -5.99118 -5.98883 Alpha occ. eigenvalues -- -1.28039 -1.27575 -1.12657 -1.08000 -1.02149 Alpha occ. eigenvalues -- -0.95281 -0.94634 -0.91713 -0.91574 -0.88268 Alpha occ. eigenvalues -- -0.86108 -0.84565 -0.83531 -0.81123 -0.79976 Alpha occ. eigenvalues -- -0.79163 -0.77424 -0.76316 -0.70593 -0.69174 Alpha occ. eigenvalues -- -0.67483 -0.66598 -0.65807 -0.65773 -0.63737 Alpha occ. eigenvalues -- -0.62512 -0.61980 -0.59167 -0.58863 -0.57566 Alpha occ. eigenvalues -- -0.56915 -0.56512 -0.55042 -0.54479 -0.52765 Alpha occ. eigenvalues -- -0.51769 -0.51125 -0.50581 -0.50042 -0.49720 Alpha occ. eigenvalues -- -0.48747 -0.48336 -0.47311 -0.47076 -0.46810 Alpha occ. eigenvalues -- -0.45914 -0.45785 -0.45662 -0.45068 -0.44703 Alpha occ. eigenvalues -- -0.44078 -0.43127 -0.42833 -0.42333 -0.41400 Alpha occ. eigenvalues -- -0.40722 -0.40341 -0.40086 -0.39335 -0.38933 Alpha occ. eigenvalues -- -0.38465 -0.38362 -0.37804 -0.37107 -0.36445 Alpha occ. eigenvalues -- -0.36101 -0.35970 -0.32571 -0.32165 -0.31436 Alpha occ. eigenvalues -- -0.31030 -0.30935 -0.30687 -0.29345 -0.28805 Alpha occ. eigenvalues -- -0.28233 -0.26612 -0.25188 Alpha virt. eigenvalues -- -0.07603 -0.04459 -0.03438 -0.02712 -0.01520 Alpha virt. eigenvalues -- -0.00738 -0.00478 -0.00049 0.00776 0.01125 Alpha virt. eigenvalues -- 0.01436 0.01592 0.01763 0.01932 0.02226 Alpha virt. eigenvalues -- 0.02921 0.03106 0.03195 0.03400 0.03543 Alpha virt. eigenvalues -- 0.03642 0.04238 0.04754 0.05013 0.05288 Alpha virt. eigenvalues -- 0.05805 0.05885 0.06151 0.06248 0.06893 Alpha virt. eigenvalues -- 0.07008 0.07175 0.07757 0.07980 0.08141 Alpha virt. eigenvalues -- 0.08498 0.08742 0.08858 0.09120 0.09596 Alpha virt. eigenvalues -- 0.09868 0.10021 0.10602 0.10629 0.10855 Alpha virt. eigenvalues -- 0.11067 0.11182 0.11387 0.11648 0.11847 Alpha virt. eigenvalues -- 0.11957 0.12354 0.12500 0.12746 0.12916 Alpha virt. eigenvalues -- 0.12958 0.13248 0.13285 0.13449 0.13679 Alpha virt. eigenvalues -- 0.13751 0.14021 0.14166 0.14222 0.14391 Alpha virt. eigenvalues -- 0.14704 0.14908 0.15055 0.15240 0.15631 Alpha virt. eigenvalues -- 0.15789 0.15940 0.16173 0.16292 0.16512 Alpha virt. eigenvalues -- 0.16777 0.16988 0.17026 0.17394 0.17660 Alpha virt. eigenvalues -- 0.17960 0.17987 0.18027 0.18427 0.18717 Alpha virt. eigenvalues -- 0.18904 0.19246 0.19357 0.19486 0.19765 Alpha virt. eigenvalues -- 0.19804 0.20145 0.20428 0.20762 0.21027 Alpha virt. eigenvalues -- 0.21200 0.21362 0.21596 0.21759 0.21971 Alpha virt. eigenvalues -- 0.22454 0.22499 0.22852 0.23173 0.23320 Alpha virt. eigenvalues -- 0.23639 0.23724 0.24033 0.24226 0.24463 Alpha virt. eigenvalues -- 0.24878 0.25098 0.25250 0.25364 0.25514 Alpha virt. eigenvalues -- 0.25636 0.25899 0.26079 0.26113 0.26717 Alpha virt. eigenvalues -- 0.26875 0.26902 0.27057 0.27266 0.27460 Alpha virt. eigenvalues -- 0.27697 0.27872 0.28072 0.28221 0.28469 Alpha virt. eigenvalues -- 0.28632 0.28722 0.28935 0.29264 0.29518 Alpha virt. eigenvalues -- 0.29675 0.29952 0.30070 0.30207 0.30509 Alpha virt. eigenvalues -- 0.30896 0.31069 0.31165 0.31769 0.31983 Alpha virt. eigenvalues -- 0.32052 0.32311 0.32479 0.32881 0.33124 Alpha virt. eigenvalues -- 0.33720 0.34035 0.34157 0.34303 0.34475 Alpha virt. eigenvalues -- 0.34683 0.35105 0.35278 0.35623 0.35962 Alpha virt. eigenvalues -- 0.36381 0.36434 0.36859 0.37036 0.37658 Alpha virt. eigenvalues -- 0.37804 0.38496 0.38716 0.38864 0.39170 Alpha virt. eigenvalues -- 0.39482 0.39621 0.40058 0.40484 0.40947 Alpha virt. eigenvalues -- 0.41089 0.41473 0.41729 0.41987 0.42196 Alpha virt. eigenvalues -- 0.42301 0.42418 0.42743 0.43255 0.43555 Alpha virt. eigenvalues -- 0.44125 0.44212 0.44831 0.45124 0.45479 Alpha virt. eigenvalues -- 0.45783 0.45876 0.46156 0.46736 0.47052 Alpha virt. eigenvalues -- 0.47284 0.47688 0.47807 0.48002 0.48461 Alpha virt. eigenvalues -- 0.48595 0.48848 0.49280 0.49698 0.50071 Alpha virt. eigenvalues -- 0.50404 0.50463 0.50708 0.51380 0.51802 Alpha virt. eigenvalues -- 0.52036 0.52352 0.52460 0.52661 0.53260 Alpha virt. eigenvalues -- 0.53868 0.54338 0.54451 0.54928 0.55412 Alpha virt. eigenvalues -- 0.55828 0.55952 0.56418 0.56594 0.56917 Alpha virt. eigenvalues -- 0.57132 0.57363 0.58357 0.58746 0.58866 Alpha virt. eigenvalues -- 0.59226 0.59973 0.60140 0.60334 0.60680 Alpha virt. eigenvalues -- 0.60787 0.61182 0.61397 0.61973 0.62520 Alpha virt. eigenvalues -- 0.62681 0.62881 0.63128 0.63644 0.64098 Alpha virt. eigenvalues -- 0.64230 0.64472 0.64934 0.65502 0.65634 Alpha virt. eigenvalues -- 0.66000 0.66397 0.66561 0.67026 0.67202 Alpha virt. eigenvalues -- 0.67776 0.67975 0.68244 0.68368 0.68696 Alpha virt. eigenvalues -- 0.69060 0.69469 0.69809 0.70174 0.70274 Alpha virt. eigenvalues -- 0.70599 0.71273 0.71627 0.71782 0.72521 Alpha virt. eigenvalues -- 0.72798 0.73151 0.73453 0.73754 0.74301 Alpha virt. eigenvalues -- 0.74392 0.74663 0.74817 0.75010 0.75376 Alpha virt. eigenvalues -- 0.75677 0.75991 0.76243 0.76880 0.77111 Alpha virt. eigenvalues -- 0.77386 0.77542 0.77963 0.78463 0.78623 Alpha virt. eigenvalues -- 0.78759 0.79121 0.79456 0.79852 0.80114 Alpha virt. eigenvalues -- 0.80279 0.80849 0.81489 0.81543 0.82170 Alpha virt. eigenvalues -- 0.82389 0.82554 0.82885 0.83114 0.83489 Alpha virt. eigenvalues -- 0.83823 0.84039 0.84257 0.84825 0.84978 Alpha virt. eigenvalues -- 0.85617 0.85924 0.86335 0.86602 0.87382 Alpha virt. eigenvalues -- 0.87521 0.87771 0.88325 0.88459 0.88896 Alpha virt. eigenvalues -- 0.89313 0.89469 0.89662 0.89816 0.90419 Alpha virt. eigenvalues -- 0.90492 0.90705 0.91123 0.91365 0.91693 Alpha virt. eigenvalues -- 0.91910 0.92300 0.92907 0.93348 0.93657 Alpha virt. eigenvalues -- 0.93851 0.94135 0.94305 0.95150 0.95253 Alpha virt. eigenvalues -- 0.95712 0.95901 0.96124 0.96818 0.96974 Alpha virt. eigenvalues -- 0.97299 0.97561 0.98289 0.98442 0.98777 Alpha virt. eigenvalues -- 0.99274 0.99832 1.00112 1.00378 1.00796 Alpha virt. eigenvalues -- 1.00938 1.01195 1.01596 1.02398 1.03015 Alpha virt. eigenvalues -- 1.03331 1.03595 1.03721 1.04411 1.04707 Alpha virt. eigenvalues -- 1.05186 1.05711 1.06112 1.06392 1.06651 Alpha virt. eigenvalues -- 1.07002 1.07888 1.08192 1.08581 1.09042 Alpha virt. eigenvalues -- 1.09556 1.10289 1.10609 1.10867 1.11427 Alpha virt. eigenvalues -- 1.11533 1.12204 1.12406 1.12902 1.13173 Alpha virt. eigenvalues -- 1.14094 1.14877 1.15922 1.16149 1.16588 Alpha virt. eigenvalues -- 1.17066 1.17918 1.18094 1.18610 1.19163 Alpha virt. eigenvalues -- 1.19362 1.19679 1.20616 1.20831 1.21501 Alpha virt. eigenvalues -- 1.21781 1.21903 1.23088 1.23485 1.23843 Alpha virt. eigenvalues -- 1.24178 1.25059 1.25365 1.26007 1.26266 Alpha virt. eigenvalues -- 1.27104 1.27601 1.27988 1.28323 1.29008 Alpha virt. eigenvalues -- 1.30203 1.30544 1.30812 1.31537 1.31796 Alpha virt. eigenvalues -- 1.32800 1.33432 1.34156 1.34711 1.34783 Alpha virt. eigenvalues -- 1.35477 1.35942 1.36366 1.37089 1.37561 Alpha virt. eigenvalues -- 1.37847 1.39482 1.39744 1.40096 1.40678 Alpha virt. eigenvalues -- 1.41148 1.42134 1.42431 1.42970 1.43068 Alpha virt. eigenvalues -- 1.43856 1.44342 1.44578 1.44906 1.45407 Alpha virt. eigenvalues -- 1.46310 1.46363 1.46647 1.47378 1.48123 Alpha virt. eigenvalues -- 1.48748 1.49046 1.50105 1.50214 1.51217 Alpha virt. eigenvalues -- 1.51436 1.52596 1.52739 1.53203 1.53547 Alpha virt. eigenvalues -- 1.54123 1.54241 1.55356 1.56949 1.57524 Alpha virt. eigenvalues -- 1.58088 1.58425 1.58662 1.59181 1.60265 Alpha virt. eigenvalues -- 1.61306 1.61740 1.62459 1.63146 1.64786 Alpha virt. eigenvalues -- 1.65441 1.65955 1.67765 1.68169 1.68457 Alpha virt. eigenvalues -- 1.69129 1.69582 1.70145 1.71852 1.72286 Alpha virt. eigenvalues -- 1.72494 1.73574 1.73819 1.74564 1.75043 Alpha virt. eigenvalues -- 1.76801 1.77994 1.78280 1.78686 1.80251 Alpha virt. eigenvalues -- 1.80586 1.80796 1.81490 1.82457 1.83093 Alpha virt. eigenvalues -- 1.84480 1.85374 1.85923 1.87211 1.87875 Alpha virt. eigenvalues -- 1.88313 1.88987 1.89621 1.90036 1.91164 Alpha virt. eigenvalues -- 1.91292 1.92197 1.93786 1.95292 1.96634 Alpha virt. eigenvalues -- 1.97463 1.97864 1.99245 2.00346 2.00607 Alpha virt. eigenvalues -- 2.01016 2.02080 2.02778 2.03371 2.04721 Alpha virt. eigenvalues -- 2.05531 2.05628 2.07089 2.07341 2.08167 Alpha virt. eigenvalues -- 2.09283 2.09785 2.10582 2.11004 2.11764 Alpha virt. eigenvalues -- 2.12581 2.13623 2.15273 2.16318 2.17845 Alpha virt. eigenvalues -- 2.18170 2.18977 2.19770 2.20224 2.21146 Alpha virt. eigenvalues -- 2.22947 2.24677 2.26355 2.27055 2.28189 Alpha virt. eigenvalues -- 2.28741 2.30536 2.31633 2.32024 2.32699 Alpha virt. eigenvalues -- 2.34089 2.35619 2.37242 2.38013 2.38603 Alpha virt. eigenvalues -- 2.39562 2.40281 2.41315 2.42695 2.43122 Alpha virt. eigenvalues -- 2.44241 2.46431 2.46934 2.47416 2.48926 Alpha virt. eigenvalues -- 2.49258 2.50521 2.51702 2.52493 2.54195 Alpha virt. eigenvalues -- 2.54574 2.55543 2.55959 2.57059 2.57448 Alpha virt. eigenvalues -- 2.58923 2.60260 2.62086 2.62846 2.63623 Alpha virt. eigenvalues -- 2.65443 2.66439 2.68186 2.69189 2.69464 Alpha virt. eigenvalues -- 2.70409 2.71889 2.72850 2.75780 2.77269 Alpha virt. eigenvalues -- 2.78761 2.80643 2.81316 2.84481 2.85274 Alpha virt. eigenvalues -- 2.85374 2.87214 2.90322 2.90522 2.91178 Alpha virt. eigenvalues -- 2.91320 2.91615 2.92721 2.93163 2.93804 Alpha virt. eigenvalues -- 2.94827 2.95652 2.96074 2.97261 2.97873 Alpha virt. eigenvalues -- 2.98322 2.98700 2.99599 3.00139 3.00421 Alpha virt. eigenvalues -- 3.03385 3.03833 3.05557 3.05682 3.06743 Alpha virt. eigenvalues -- 3.09439 3.09803 3.10899 3.11816 3.12475 Alpha virt. eigenvalues -- 3.13492 3.14706 3.15647 3.16047 3.16995 Alpha virt. eigenvalues -- 3.17272 3.18156 3.19054 3.20373 3.20696 Alpha virt. eigenvalues -- 3.21060 3.21780 3.23600 3.24698 3.25224 Alpha virt. eigenvalues -- 3.26069 3.27823 3.28533 3.29401 3.29923 Alpha virt. eigenvalues -- 3.31219 3.31655 3.31729 3.33121 3.33364 Alpha virt. eigenvalues -- 3.34564 3.35037 3.35658 3.36687 3.37786 Alpha virt. eigenvalues -- 3.37806 3.38444 3.39189 3.39876 3.41323 Alpha virt. eigenvalues -- 3.41496 3.42003 3.42425 3.43088 3.43196 Alpha virt. eigenvalues -- 3.44211 3.44584 3.45625 3.46213 3.46591 Alpha virt. eigenvalues -- 3.46882 3.47704 3.48044 3.48878 3.49749 Alpha virt. eigenvalues -- 3.49794 3.50190 3.51051 3.51230 3.52013 Alpha virt. eigenvalues -- 3.52627 3.53774 3.54530 3.55102 3.56081 Alpha virt. eigenvalues -- 3.56314 3.57134 3.57729 3.58620 3.59472 Alpha virt. eigenvalues -- 3.60133 3.60344 3.60633 3.61440 3.61919 Alpha virt. eigenvalues -- 3.62059 3.62500 3.63376 3.63751 3.64107 Alpha virt. eigenvalues -- 3.65320 3.65468 3.66202 3.66536 3.67521 Alpha virt. eigenvalues -- 3.67547 3.68054 3.68747 3.69461 3.69645 Alpha virt. eigenvalues -- 3.70722 3.71218 3.71393 3.71906 3.72771 Alpha virt. eigenvalues -- 3.73904 3.74056 3.74175 3.74784 3.76209 Alpha virt. eigenvalues -- 3.76306 3.77729 3.78847 3.79447 3.79840 Alpha virt. eigenvalues -- 3.80112 3.80547 3.81384 3.82405 3.83018 Alpha virt. eigenvalues -- 3.84058 3.85160 3.86154 3.86515 3.87256 Alpha virt. eigenvalues -- 3.88101 3.89402 3.89915 3.90285 3.90724 Alpha virt. eigenvalues -- 3.91802 3.92207 3.93558 3.94338 3.95050 Alpha virt. eigenvalues -- 3.95521 3.97153 3.99355 4.00076 4.00351 Alpha virt. eigenvalues -- 4.03301 4.03448 4.03986 4.04705 4.06148 Alpha virt. eigenvalues -- 4.07398 4.08107 4.09304 4.09541 4.10119 Alpha virt. eigenvalues -- 4.10302 4.10964 4.11841 4.13388 4.14621 Alpha virt. eigenvalues -- 4.15521 4.15736 4.18196 4.18936 4.19414 Alpha virt. eigenvalues -- 4.20950 4.22640 4.22729 4.24255 4.25851 Alpha virt. eigenvalues -- 4.27844 4.28221 4.32450 4.34491 4.35920 Alpha virt. eigenvalues -- 4.39170 4.42755 4.44906 4.46511 4.53649 Alpha virt. eigenvalues -- 4.54353 4.55094 4.57274 4.59542 4.62113 Alpha virt. eigenvalues -- 4.67704 4.70851 4.71922 4.78650 4.81826 Alpha virt. eigenvalues -- 4.83405 4.84604 4.84857 4.87769 4.89357 Alpha virt. eigenvalues -- 4.92525 4.98318 5.01534 5.03962 5.06290 Alpha virt. eigenvalues -- 5.07717 5.09642 5.10765 5.12483 5.13561 Alpha virt. eigenvalues -- 5.13830 5.15709 5.17379 5.20067 5.20789 Alpha virt. eigenvalues -- 5.24006 5.25574 5.29042 5.31402 5.32321 Alpha virt. eigenvalues -- 5.35882 5.38413 5.40712 5.43956 5.49700 Alpha virt. eigenvalues -- 5.55861 5.57208 5.63802 5.66589 5.74340 Alpha virt. eigenvalues -- 5.77596 5.83447 5.98624 6.01546 6.41234 Alpha virt. eigenvalues -- 6.49039 6.56113 6.67902 6.83182 6.90126 Alpha virt. eigenvalues -- 7.03411 7.16497 7.20708 7.32399 7.55835 Alpha virt. eigenvalues -- 8.22370 8.29002 8.29764 8.30395 8.32542 Alpha virt. eigenvalues -- 8.33412 8.38171 8.38756 8.39406 8.40854 Alpha virt. eigenvalues -- 8.43419 8.44427 8.45626 8.46426 8.46829 Alpha virt. eigenvalues -- 8.49984 8.52399 8.52580 8.53549 8.54481 Alpha virt. eigenvalues -- 8.55436 8.56189 8.57087 8.58471 8.58741 Alpha virt. eigenvalues -- 8.60133 8.61367 8.62153 8.63169 8.65676 Alpha virt. eigenvalues -- 8.69488 8.70226 8.70820 8.72814 8.73177 Alpha virt. eigenvalues -- 8.74435 8.74675 8.78025 8.79390 8.80204 Alpha virt. eigenvalues -- 8.80609 8.82044 8.82931 8.85082 8.87799 Alpha virt. eigenvalues -- 8.88393 8.89937 8.91576 8.93913 8.94713 Alpha virt. eigenvalues -- 8.98505 9.01623 9.11731 9.18909 9.23219 Alpha virt. eigenvalues -- 9.25383 9.29188 9.32232 9.54692 9.62586 Alpha virt. eigenvalues -- 9.79750 9.84640 17.44550 17.83938 17.95387 Alpha virt. eigenvalues -- 23.81444 23.84454 23.97636 24.02380 24.09440 Alpha virt. eigenvalues -- 24.11476 24.13308 24.13748 24.14822 24.16849 Alpha virt. eigenvalues -- 24.17824 24.18612 24.19802 24.21705 24.25349 Alpha virt. eigenvalues -- 24.27329 24.28991 24.30193 24.31295 24.35607 Alpha virt. eigenvalues -- 24.36201 24.40013 35.73269 35.74918 35.85219 Alpha virt. eigenvalues -- 35.87488 35.99067 50.32132 67.02503 67.06779 Alpha virt. eigenvalues -- 189.64355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.283503 -0.007308 0.000012 0.014859 -0.018154 -0.004328 2 F -0.007308 9.255769 0.000188 -0.004338 -0.001739 -0.002084 3 F 0.000012 0.000188 9.352494 0.003040 0.000704 0.000122 4 O 0.014859 -0.004338 0.003040 8.519411 0.057136 -0.030399 5 N -0.018154 -0.001739 0.000704 0.057136 6.898572 -0.371242 6 N -0.004328 -0.002084 0.000122 -0.030399 -0.371242 7.640689 7 N 0.000047 -0.000097 0.000933 -0.005532 0.074624 -0.031511 8 N -0.209984 0.000115 -0.000030 0.033530 -0.010144 0.005909 9 N 0.000053 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006119 -0.002361 0.001078 0.018596 0.032755 0.223152 11 C -0.008771 -0.010515 -0.011938 -0.025724 0.252292 -0.160217 12 C 0.253273 -0.078596 -0.000970 -0.077446 -0.613738 -0.092742 13 C 0.168118 -0.122004 -0.038854 0.112204 -0.123073 0.001679 14 C 0.204552 -0.032341 0.003908 -0.090040 0.007090 -0.043900 15 C -0.182259 -0.027927 -0.004375 0.115237 -0.003880 -0.001265 16 C -1.845907 0.030557 0.000172 0.023003 0.012953 -0.002285 17 C -3.660436 -0.002029 -0.000004 -0.065903 0.000814 0.022928 18 C 3.106974 0.005353 0.000013 -0.030306 0.012055 -0.021086 19 C -0.016928 -0.000000 -0.000000 -0.000222 -0.000245 0.000290 20 C 0.317810 -0.000050 -0.000002 0.012713 0.001976 -0.001900 21 C -0.247828 -0.000024 -0.000000 0.000584 0.000053 0.001788 22 C -0.035289 -0.000002 -0.000000 0.002994 -0.000309 0.000214 23 C -0.039347 -0.000002 0.000000 0.001381 -0.000946 0.000847 24 C -0.065835 -0.000004 0.000002 -0.007763 0.000984 -0.000522 25 C 0.362156 0.000067 -0.000002 0.026253 -0.001293 -0.006660 26 C -0.037138 0.028529 -0.058582 -0.053007 0.058168 0.111944 27 C 0.053744 0.025537 -0.031082 -0.040933 0.204460 0.065980 28 C 0.022471 -0.002727 0.257955 0.073130 0.059922 -0.004266 29 C -0.006297 0.086868 -0.171956 0.029539 0.037345 0.013943 30 C -0.028127 0.030695 0.028542 -0.014367 0.039816 -0.011953 31 C -0.115632 0.140839 0.021898 -0.055938 0.107874 0.000225 32 H 0.000448 -0.000058 -0.000026 0.001295 0.019385 -0.047152 33 H -0.000148 0.003429 -0.001179 -0.001679 -0.083811 0.009350 34 H 0.005524 -0.002101 0.000701 0.015912 -0.095023 0.122591 35 H -0.164300 0.021364 0.000182 -0.012408 -0.000229 -0.009377 36 H -0.212316 -0.000037 -0.000000 -0.000222 -0.000900 0.000652 37 H 0.017733 0.000003 0.000000 -0.000194 0.000276 -0.000191 38 H 0.000278 -0.000000 0.000000 0.000027 0.000004 0.000008 39 H 0.000170 0.000000 -0.000000 -0.000329 -0.000100 0.000420 40 H 0.001256 0.000048 -0.000012 0.001211 0.004848 -0.009508 41 H -0.000392 -0.001510 -0.025812 -0.002485 0.015252 -0.016853 42 H 0.000020 -0.001569 -0.015313 -0.000504 0.000088 -0.000164 43 H 0.001074 -0.025908 -0.001703 0.000152 -0.001805 0.000291 44 H -0.001876 0.001595 -0.000150 0.004385 0.028121 -0.020280 45 H -0.097742 -0.003472 0.000050 0.002901 -0.090917 0.044722 46 H -0.003844 -0.001384 0.000881 -0.013394 -0.002597 0.001858 47 H -0.013020 0.000408 -0.000249 0.000019 -0.000311 0.000487 48 H 0.000634 0.003153 -0.001516 0.005636 0.001478 -0.001944 7 8 9 10 11 12 1 S 0.000047 -0.209984 0.000053 0.006119 -0.008771 0.253273 2 F -0.000097 0.000115 0.000000 -0.002361 -0.010515 -0.078596 3 F 0.000933 -0.000030 0.000000 0.001078 -0.011938 -0.000970 4 O -0.005532 0.033530 0.000000 0.018596 -0.025724 -0.077446 5 N 0.074624 -0.010144 0.000000 0.032755 0.252292 -0.613738 6 N -0.031511 0.005909 -0.000000 0.223152 -0.160217 -0.092742 7 N 7.055040 -0.000389 0.000000 0.274501 0.053427 0.075361 8 N -0.000389 7.137673 0.000037 0.002509 0.002966 0.169935 9 N 0.000000 0.000037 7.075686 0.000000 -0.000000 -0.000002 10 C 0.274501 0.002509 0.000000 5.082716 -0.285757 -0.102054 11 C 0.053427 0.002966 -0.000000 -0.285757 6.445923 -1.228503 12 C 0.075361 0.169935 -0.000002 -0.102054 -1.228503 14.261623 13 C 0.007309 0.014249 -0.000007 -0.016994 0.296651 -2.463859 14 C 0.011281 -0.302205 0.000025 -0.029389 -0.056996 0.810812 15 C 0.001229 0.137530 -0.000001 0.002192 -0.021956 -0.184256 16 C 0.004554 0.383346 -0.000169 -0.019670 0.021117 0.140986 17 C -0.000453 0.085987 -0.000136 -0.005445 0.006994 -0.120149 18 C 0.000880 -0.274895 -0.003912 0.002780 -0.014906 -0.124526 19 C -0.000003 -0.002329 -0.302312 -0.000187 0.000072 0.000900 20 C 0.000078 -0.227130 0.032426 -0.000947 0.000369 0.007288 21 C -0.000074 -0.110053 0.001265 -0.000767 0.000406 -0.009058 22 C -0.000014 -0.032475 -0.056051 -0.000192 0.000264 0.004652 23 C 0.000003 0.017751 0.632311 -0.000103 -0.000091 0.005807 24 C 0.000004 0.049120 -0.033699 -0.000531 0.001054 -0.005462 25 C -0.000046 0.132436 0.003810 0.003628 -0.000775 0.041100 26 C -0.014098 0.042028 -0.000003 0.049289 0.224321 -1.931679 27 C -0.011988 -0.022824 0.000000 0.040208 0.013090 -1.571963 28 C 0.017605 -0.002538 0.000000 0.019973 -0.153431 0.266556 29 C -0.008327 0.000903 -0.000000 0.001878 0.070908 -0.322881 30 C 0.001844 -0.006560 0.000000 -0.003900 -0.006965 -0.563498 31 C -0.005664 0.002930 -0.000000 -0.004179 0.009715 -0.901872 32 H -0.024219 0.000217 0.000000 0.413228 -0.038976 0.053564 33 H -0.009767 0.000022 0.000000 -0.035189 0.374041 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-0.013020 0.000634 2 F -0.025908 0.001595 -0.003472 -0.001384 0.000408 0.003153 3 F -0.001703 -0.000150 0.000050 0.000881 -0.000249 -0.001516 4 O 0.000152 0.004385 0.002901 -0.013394 0.000019 0.005636 5 N -0.001805 0.028121 -0.090917 -0.002597 -0.000311 0.001478 6 N 0.000291 -0.020280 0.044722 0.001858 0.000487 -0.001944 7 N 0.000183 -0.006367 0.005635 -0.000047 0.000064 0.000219 8 N -0.000172 0.017603 -0.045845 -0.017578 0.012932 0.008951 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000216 0.006453 -0.034421 -0.001549 0.000284 0.001106 11 C 0.000701 0.038194 0.021093 0.005559 -0.001024 -0.009256 12 C 0.005148 0.429441 0.194682 -0.021923 -0.031205 0.019977 13 C 0.009180 -0.169636 -0.084487 -0.016543 -0.008276 0.009035 14 C -0.002426 0.026533 0.098650 0.009639 -0.109902 -0.162604 15 C 0.003604 0.010506 -0.081130 0.316118 0.557277 0.516504 16 C -0.003283 -0.012421 0.263092 0.042875 0.002057 -0.098659 17 C -0.000062 -0.006930 0.069022 -0.009386 0.020769 -0.009871 18 C -0.000559 0.004013 -0.110345 -0.013751 -0.050360 0.004143 19 C 0.000000 0.000067 0.001536 0.000037 0.000004 -0.000008 20 C -0.000021 -0.001336 0.006312 -0.002214 -0.003945 0.002729 21 C -0.000014 -0.000793 0.000633 0.002175 -0.002270 0.000181 22 C -0.000001 -0.000134 -0.000882 0.000667 -0.000238 0.000075 23 C 0.000001 -0.000035 0.004734 0.001077 -0.000196 -0.000139 24 C 0.000007 0.000501 0.005780 0.000031 0.001997 -0.001609 25 C 0.000028 0.000526 -0.014410 0.007279 0.001262 -0.002292 26 C -0.006454 0.005229 -0.088562 0.041829 0.023457 0.013768 27 C 0.010923 -0.020027 0.014905 0.011233 -0.002664 0.031501 28 C -0.002950 -0.005130 0.004929 -0.009180 -0.009556 -0.004863 29 C -0.113847 0.007803 -0.001554 -0.001955 0.003035 0.011560 30 C 0.385915 0.037085 -0.014493 0.001887 0.004443 0.014109 31 C -0.016015 0.028994 -0.037336 -0.005021 0.018930 0.055271 32 H -0.000046 0.002254 -0.005777 -0.000143 0.000016 0.000039 33 H -0.000353 -0.025206 0.020229 0.000228 -0.000275 -0.000549 34 H 0.000168 -0.010442 0.039811 0.013474 -0.000796 -0.005842 35 H -0.006154 -0.028750 0.027580 0.008342 -0.033895 -0.017237 36 H -0.000003 -0.000866 -0.001015 -0.000677 0.001297 -0.000440 37 H 0.000000 0.000230 0.000268 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 0.000282 -0.000045 -0.000024 40 H 0.000002 0.001117 -0.005768 -0.008154 0.002259 0.001185 41 H 0.001377 0.001313 -0.007328 -0.002892 0.000008 -0.000303 42 H -0.000635 -0.000023 -0.000283 -0.000142 0.000093 -0.000714 43 H 0.698885 -0.002970 0.000812 0.000328 0.000216 -0.001868 44 H -0.002970 0.768517 -0.126868 -0.003856 0.001686 0.004044 45 H 0.000812 -0.126868 0.877042 0.009578 -0.004862 -0.007461 46 H 0.000328 -0.003856 0.009578 0.681894 -0.028165 -0.050929 47 H 0.000216 0.001686 -0.004862 -0.028165 0.621819 -0.006846 48 H -0.001868 0.004044 -0.007461 -0.050929 -0.006846 0.651129 Mulliken charges: 1 1 S -0.797620 2 F -0.304331 3 F -0.309119 4 O -0.542013 5 N 0.491413 6 N -0.378255 7 N -0.467381 8 N -0.019129 9 N -0.339885 10 C 0.365905 11 C 0.229123 12 C -0.520277 13 C 0.009890 14 C -0.075350 15 C -0.459269 16 C 1.227942 17 C 0.731040 18 C -0.340046 19 C -0.834361 20 C 0.847580 21 C -0.213259 22 C -0.354913 23 C 1.248926 24 C -0.528166 25 C 0.016755 26 C 0.549751 27 C -0.308810 28 C -0.072305 29 C 0.176775 30 C -0.377075 31 C 0.202397 32 H -0.017222 33 H 0.008434 34 H 0.570280 35 H 0.087397 36 H 0.006686 37 H 0.007034 38 H 0.045401 39 H 0.058041 40 H -0.048161 41 H -0.000172 42 H 0.069040 43 H 0.068469 44 H 0.017906 45 H 0.151076 46 H 0.057716 47 H 0.033621 48 H 0.028524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.797620 2 F -0.304331 3 F -0.309119 4 O 0.028267 5 N 0.491413 6 N -0.378255 7 N -0.467381 8 N -0.019129 9 N -0.339885 10 C 0.348683 11 C 0.237557 12 C -0.351295 13 C 0.009890 14 C 0.012047 15 C -0.339408 16 C 1.227942 17 C 0.737726 18 C -0.340046 19 C -0.834361 20 C 0.847580 21 C -0.206225 22 C -0.309512 23 C 1.248926 24 C -0.470125 25 C -0.031406 26 C 0.549751 27 C -0.308983 28 C -0.072305 29 C 0.245816 30 C -0.308606 31 C 0.202397 Electronic spatial extent (au): = 99919.4556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3196 Y= 0.9137 Z= -3.2327 Tot= 12.7694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.6074 YY= -195.2866 ZZ= -237.4449 XY= -100.3641 XZ= -92.4111 YZ= -4.9979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5056 YY= 16.8264 ZZ= -25.3320 XY= -100.3641 XZ= -92.4111 YZ= -4.9979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.7566 YYY= -5135.8936 ZZZ= -3982.5850 XYY= -1035.8021 XXY= -1695.7918 XXZ= -1226.7947 XZZ= -1028.2033 YZZ= -1561.1381 YYZ= -1196.1107 XYZ= -577.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4163.3529 YYYY= -94595.5195 ZZZZ= -60071.2970 XXXY= -2302.2611 XXXZ= -2925.4845 YYYX= -12075.1684 YYYZ= -27322.8056 ZZZX= -12752.1648 ZZZY= -24127.8584 XXYY= -16314.1897 XXZZ= -11066.4741 YYZZ= -21705.5072 XXYZ= -8499.9008 YYXZ= -5107.8236 ZZXY= -5562.1541 N-N= 3.122956075894D+03 E-N=-1.045218181204D+04 KE= 1.788238124325D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\28-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.964 495,7.976754,6.695596\F,0,-1.994333,10.815289,2.800159\F,0,2.38745,9.3 59522,-0.035665\O,0,1.081012,8.426307,4.480076\N,0,1.111708,11.204399, 5.090344\N,0,2.122925,10.931878,5.939906\N,0,2.690404,12.624116,4.5523 58\N,0,-0.489786,7.380839,6.490488\N,0,3.76561,4.212166,11.970148\C,0, 3.042686,11.808017,5.577959\C,0,1.467033,12.2103,4.27206\C,0,-0.110327 ,10.433968,5.116351\C,0,-0.055209,9.193686,4.184461\C,0,-1.352942,8.34 2983,4.379181\C,0,-1.366335,7.11911,3.456256\C,0,-1.476121,7.894291,5. 808605\C,0,-2.183968,7.27738,8.050632\C,0,-0.864726,7.031732,7.769225\ C,0,2.980434,4.69222,11.259921\C,0,0.122833,6.437031,8.679356\C,0,-0.1 15389,6.360137,10.059244\C,0,0.815473,5.786458,10.908641\C,0,2.015151, 5.281915,10.387159\C,0,2.268629,5.359908,9.011448\C,0,1.327976,5.93295 3,8.170788\C,0,0.069232,9.646552,2.735068\C,0,1.185636,9.289134,1.9785 97\C,0,1.300314,9.719501,0.666071\C,0,0.336659,10.505368,0.054538\C,0, -0.781835,10.868903,0.7969\C,0,-0.894623,10.438571,2.108514\H,0,4.0003 41,11.863048,6.078347\H,0,0.8118,12.606973,3.509019\H,0,0.897438,7.979 325,5.329611\H,0,-2.211479,8.97754,4.142622\H,0,-2.733958,7.070059,8.9 5744\H,0,-1.029254,6.766814,10.479642\H,0,0.623758,5.733949,11.974888\ H,0,3.196965,4.96922,8.608641\H,0,1.518786,5.987012,7.104846\H,0,1.958 431,8.674998,2.423767\H,0,0.460299,10.822981,-0.974641\H,0,-1.568514,1 1.48184,0.371005\H,0,-0.941642,11.084337,4.839501\H,0,-0.251105,10.109 696,6.1489\H,0,-0.485574,6.498861,3.638248\H,0,-2.26091,6.517492,3.635 823\H,0,-1.365819,7.427477,2.407922\\Version=ES64L-G16RevA.03\HF=-1794 .1461215\RMSD=8.305e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 1 days 5 hours 47 minutes 18.3 seconds. Elapsed time: 0 days 7 hours 27 minutes 29.5 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 02:20:32 2024.