Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-64593.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= 64595. 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. %chk=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_methanol_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=me thanol) ---------------------------------------------------------------------- 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=3,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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 -2.96448 7.97656 6.69531 F -1.99493 10.81507 2.80023 F 2.38681 9.36039 -0.03621 O 1.08105 8.42643 4.47943 N 1.11187 11.20396 5.09058 N 2.12227 10.93149 5.94112 N 2.6916 12.62266 4.55299 N -0.48969 7.38089 6.49045 N 3.76549 4.21247 11.9705 C 3.04267 11.80702 5.57937 C 1.46833 12.20921 4.27194 C -0.11036 10.43392 5.11612 C -0.05528 9.19369 4.18416 C -1.35288 8.34279 4.37898 C -1.36605 7.11887 3.45612 C -1.47598 7.89416 5.80843 C -2.18396 7.27735 8.05047 C -0.86468 7.03183 7.76918 C 2.98042 4.69255 11.26019 C 0.1229 6.43726 8.6794 C -0.1154 6.36034 10.05926 C 0.81545 5.78671 10.90871 C 2.01519 5.28225 10.38734 C 2.26874 5.36033 9.01167 C 1.32812 5.93332 8.17093 C 0.06888 9.64668 2.73478 C 1.18527 9.28955 1.97818 C 1.29976 9.72008 0.66568 C 0.3359 10.50586 0.05436 C -0.78259 10.86913 0.79687 C -0.89518 10.43861 2.10843 H 3.99995 11.86194 6.08048 H 0.81394 12.60563 3.50805 H 0.89824 7.98007 5.32939 H -2.21153 8.97721 4.14241 H -2.73396 7.06998 8.95726 H -1.02931 6.76698 10.47959 H 0.62371 5.73416 11.97495 H 3.19717 4.96976 8.60896 H 1.51901 5.98749 7.10501 H 1.95825 8.67559 2.42328 H 0.45944 10.82362 -0.97479 H -1.56943 11.48199 0.37114 H -0.94148 11.08446 4.83907 H -0.25145 10.10961 6.14862 H -0.4851 6.4989 3.63811 H -2.26045 6.517 3.63572 H -1.3656 7.4272 2.40777 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964483 7.976555 6.695311 2 9 0 -1.994934 10.815069 2.800226 3 9 0 2.386813 9.360388 -0.036212 4 8 0 1.081046 8.426434 4.479428 5 7 0 1.111869 11.203955 5.090585 6 7 0 2.122267 10.931491 5.941124 7 7 0 2.691596 12.622661 4.552988 8 7 0 -0.489686 7.380889 6.490445 9 7 0 3.765486 4.212472 11.970504 10 6 0 3.042674 11.807019 5.579365 11 6 0 1.468330 12.209207 4.271939 12 6 0 -0.110362 10.433920 5.116122 13 6 0 -0.055275 9.193686 4.184159 14 6 0 -1.352878 8.342790 4.378983 15 6 0 -1.366046 7.118869 3.456117 16 6 0 -1.475982 7.894163 5.808427 17 6 0 -2.183961 7.277346 8.050471 18 6 0 -0.864675 7.031827 7.769175 19 6 0 2.980420 4.692548 11.260193 20 6 0 0.122897 6.437264 8.679399 21 6 0 -0.115398 6.360335 10.059258 22 6 0 0.815445 5.786708 10.908712 23 6 0 2.015190 5.282248 10.387341 24 6 0 2.268742 5.360334 9.011666 25 6 0 1.328117 5.933322 8.170927 26 6 0 0.068876 9.646685 2.734783 27 6 0 1.185273 9.289552 1.978180 28 6 0 1.299762 9.720079 0.665683 29 6 0 0.335896 10.505864 0.054363 30 6 0 -0.782590 10.869132 0.796866 31 6 0 -0.895176 10.438613 2.108430 32 1 0 3.999949 11.861940 6.080476 33 1 0 0.813937 12.605627 3.508045 34 1 0 0.898235 7.980073 5.329394 35 1 0 -2.211527 8.977209 4.142410 36 1 0 -2.733961 7.069977 8.957257 37 1 0 -1.029312 6.766981 10.479592 38 1 0 0.623708 5.734158 11.974954 39 1 0 3.197167 4.969760 8.608956 40 1 0 1.519008 5.987487 7.105005 41 1 0 1.958252 8.675594 2.423276 42 1 0 0.459435 10.823616 -0.974785 43 1 0 -1.569425 11.481989 0.371141 44 1 0 -0.941484 11.084463 4.839065 45 1 0 -0.251448 10.109611 6.148623 46 1 0 -0.485095 6.498897 3.638105 47 1 0 -2.260452 6.517004 3.635722 48 1 0 -1.365599 7.427201 2.407773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916185 0.000000 3 F 8.710038 5.418596 0.000000 4 O 4.634526 4.241102 4.792526 0.000000 5 N 5.441314 3.879330 5.595379 2.844132 0.000000 6 N 5.930891 5.179782 6.186024 3.081559 1.348539 7 N 7.626734 5.320068 5.638801 4.495287 2.190268 8 N 2.553705 5.260901 7.402021 2.757635 4.374977 9 N 9.342830 12.683482 13.136324 9.004439 10.161486 10 C 7.211361 5.838242 6.160427 4.060320 2.081009 11 C 6.590744 4.012949 5.245908 3.808203 1.344536 12 C 4.083930 3.010027 5.825367 2.419676 1.444803 13 C 4.031226 2.882088 4.878844 1.402528 2.494998 14 C 2.845483 3.002811 5.874925 2.437431 3.842866 15 C 3.712547 3.806256 5.595062 2.957220 5.049701 16 C 1.734643 4.224959 7.157570 2.930519 4.262276 17 C 1.713058 6.333742 9.519742 4.973231 5.919601 18 C 2.540647 6.346720 8.770316 4.068562 5.337436 19 C 8.183198 11.567647 12.237233 7.970464 9.162640 20 C 3.979691 7.629879 9.467410 4.744956 6.048057 21 C 4.695273 8.721861 10.824966 6.069164 7.046598 22 C 6.069270 9.946366 11.620316 6.955170 7.955189 23 C 6.759254 10.210657 11.199098 6.757364 7.996138 24 C 6.292595 9.301347 9.893355 5.599355 7.131699 25 C 4.977817 7.982390 8.956715 4.461369 6.108588 26 C 5.260835 2.372491 3.623977 2.357390 3.010436 27 C 6.418392 3.621696 2.346591 2.648033 3.654777 28 C 7.588154 4.075573 1.343024 4.033114 4.670862 29 C 7.835311 3.614988 2.350868 4.945754 5.143248 30 C 6.922378 2.342254 3.607692 4.795954 4.705008 31 C 5.602074 1.352689 4.066142 3.684556 3.675218 32 H 7.998597 6.913364 6.802488 4.783937 3.123113 33 H 6.772254 3.405417 5.056409 4.298905 2.134919 34 H 4.097113 4.775387 5.736799 0.977292 3.239766 35 H 2.843511 2.286066 6.225146 3.355290 4.111252 36 H 2.447739 7.244371 10.599566 6.036987 6.843342 37 H 4.419133 8.734535 11.356840 6.573383 7.301561 38 H 6.765951 10.809652 12.669893 7.977494 8.806334 39 H 7.118201 9.739964 9.730016 5.786153 7.456044 40 H 4.921985 7.361009 7.945220 3.610253 5.606709 41 H 6.555323 4.510779 2.588762 2.249296 3.771407 42 H 8.869010 4.502745 2.595523 5.990102 6.112204 43 H 7.364060 2.554661 4.507654 5.765365 5.435052 44 H 4.146959 2.310670 6.149660 3.359328 2.072148 45 H 3.494189 3.840466 6.765644 2.719345 2.043445 46 H 4.204444 4.648763 5.471434 2.622217 5.176636 47 H 3.462230 4.386561 6.570008 3.939971 5.954552 48 H 4.608818 3.468102 4.877589 3.358019 5.253494 6 7 8 9 10 6 N 0.000000 7 N 2.260777 0.000000 8 N 4.441940 6.430433 0.000000 9 N 9.175991 11.265170 7.627346 0.000000 10 C 1.320821 1.357195 5.735701 9.952199 0.000000 11 C 2.201447 1.321481 5.662884 11.335458 2.085588 12 C 2.431633 3.599816 3.369518 10.035495 3.470105 13 C 3.293718 4.408991 2.965451 10.001894 4.286420 14 C 4.606332 5.891124 2.475606 10.044320 5.723869 15 C 5.734080 6.925266 3.169197 10.357343 6.776706 16 C 4.710665 6.426782 1.304369 8.888140 5.981736 17 C 6.028741 8.035909 2.305422 7.756032 7.344523 18 C 5.241276 7.365348 1.377538 6.858449 6.547145 19 C 8.243381 10.390222 6.482230 1.162473 9.104470 20 C 5.629716 7.866678 2.461139 5.389761 6.853435 21 C 6.546880 8.798577 3.730690 4.829849 7.727175 22 C 7.270042 9.520789 4.875024 3.508328 8.343059 23 C 7.189872 9.401003 5.085715 2.591209 8.169761 24 C 6.362977 8.532292 4.248308 3.508925 7.344345 25 C 5.530315 7.726307 2.867730 4.831033 6.645014 26 C 4.018428 4.363595 4.421631 11.335526 4.647813 27 C 4.390768 4.473059 5.177743 11.501338 4.770337 28 C 5.474880 5.047110 6.527004 12.814543 5.615811 29 C 6.166542 5.501616 7.202097 13.905513 6.288505 30 C 5.908085 5.408631 6.683597 13.778472 6.195528 31 C 4.902799 4.859101 5.358746 12.559741 5.424628 32 H 2.100201 2.150280 6.356470 9.657213 1.081898 33 H 3.230222 2.148907 6.155650 12.278840 3.145697 34 H 3.253204 5.037120 1.906144 8.155997 4.393930 35 H 5.082948 6.123603 3.320579 10.941045 6.138346 36 H 6.898645 8.925612 3.349418 7.712834 8.198734 37 H 6.919052 9.124625 4.072023 5.633686 8.123748 38 H 8.103398 10.335048 5.833627 3.490891 9.145195 39 H 6.619288 8.676023 4.888202 3.492345 7.480000 40 H 5.114852 7.205088 2.520735 5.645389 6.206133 41 H 4.182251 4.544536 4.920419 10.692760 4.576319 42 H 7.113821 6.226988 8.275437 14.906968 7.113163 43 H 6.704950 6.078263 7.445182 14.691915 6.964388 44 H 3.259525 3.955650 4.080152 10.965275 4.116266 45 H 2.520529 4.186046 2.760348 9.209034 3.749198 46 H 5.634725 6.959085 2.985594 9.629333 6.662567 47 H 6.634064 7.914746 3.468624 10.539990 7.738550 48 H 6.076992 6.932213 4.175833 11.318495 6.976724 11 12 13 14 15 11 C 0.000000 12 C 2.521221 0.000000 13 C 3.379711 1.552343 0.000000 14 C 4.787468 2.541662 1.563891 0.000000 15 C 5.883094 3.914323 2.559889 1.532918 0.000000 16 C 5.445124 2.965564 2.519011 1.503240 2.479219 17 C 7.206926 4.782696 4.811656 3.912249 4.669281 18 C 6.669246 4.379716 4.263930 3.667474 4.342973 19 C 10.374116 8.959124 8.918853 8.913629 9.256479 20 C 7.385880 5.359535 5.276058 4.929759 5.473958 21 C 8.379174 6.405366 6.522904 6.142232 6.763207 22 C 9.258591 7.483836 7.588496 7.339792 7.878752 23 C 9.256347 7.670948 7.620081 7.537318 7.927660 24 C 8.367361 6.824711 6.587903 6.593400 6.867915 25 C 7.389756 5.626405 5.332735 5.231836 5.558189 26 C 3.299673 2.514486 1.523585 2.534743 2.994859 27 C 3.723686 3.582587 2.532685 3.619727 3.661337 28 C 4.385118 4.722756 3.806953 4.766762 4.653960 29 C 4.687401 5.081902 4.350867 5.121834 5.093159 30 C 4.351847 4.392866 3.848358 4.420316 4.634275 31 C 3.660865 3.108403 2.562016 3.123680 3.613679 32 H 3.130574 4.456891 5.211568 6.628141 7.627443 33 H 1.081163 2.855968 3.585248 4.860597 5.904196 34 H 4.396452 2.661601 1.921874 2.470294 3.062321 35 H 4.899381 2.735876 2.167493 1.093495 2.153895 36 H 8.125462 5.740532 5.870942 4.948539 5.668873 37 H 8.625021 6.561838 6.816900 6.309144 7.040342 38 H 10.098321 8.346868 8.551365 8.271072 8.857038 39 H 8.614417 7.279882 6.928114 7.069152 7.210640 40 H 6.836566 5.136270 4.614046 4.607209 4.787269 41 H 4.017960 3.823911 2.724595 3.859939 3.813281 42 H 5.519587 6.129900 5.434731 6.172666 6.057262 43 H 4.997302 5.073673 4.697668 5.095514 5.347453 44 H 2.719170 1.091206 2.188448 2.810283 4.221224 45 H 3.299679 1.091394 2.176355 2.732477 4.175698 46 H 6.068382 4.220114 2.782950 2.168384 1.092502 47 H 6.834454 4.707091 3.511156 2.170166 1.092914 48 H 5.862922 4.236878 2.827183 2.173507 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430732 0.000000 18 C 2.227522 1.371103 0.000000 19 C 7.735090 6.607142 5.695980 0.000000 20 C 3.594642 2.534341 1.468779 4.227289 0.000000 21 C 4.719468 3.025737 2.501359 3.715891 1.402396 22 C 5.975359 4.403178 3.772243 2.451090 2.423362 23 C 6.322724 5.203292 4.267252 1.428736 2.798553 24 C 5.541118 4.942205 3.762443 2.451183 2.423805 25 C 4.158037 3.762393 2.485247 3.716610 1.401805 26 C 3.860726 6.240639 5.749270 10.281205 6.755869 27 C 4.868283 7.230037 6.544863 10.512410 7.360063 28 C 6.122625 8.522814 7.897537 11.846701 8.739653 29 C 6.573670 8.983916 8.545679 12.898014 9.538874 30 C 5.869155 8.214594 7.958941 12.719735 9.088217 31 C 4.527863 6.852914 6.606902 11.480082 7.760470 32 H 6.767798 7.946076 7.060189 8.903319 7.156329 33 H 5.721309 7.616535 7.214029 11.287438 8.078932 34 H 2.423584 4.171093 3.155876 7.093496 3.768812 35 H 2.118874 4.261835 4.330352 9.796809 5.699572 36 H 3.489545 1.080631 2.215226 6.603774 2.939246 37 H 4.825954 2.737575 2.728298 4.581546 2.162636 38 H 6.862971 5.066162 4.646268 2.673935 3.406736 39 H 6.183318 5.881615 4.632053 2.674487 3.407296 40 H 3.779748 4.033562 2.685836 4.591098 2.151776 41 H 4.885063 7.125893 6.264944 9.746824 6.893310 42 H 7.638030 10.050812 9.622254 13.915461 10.609270 43 H 6.515006 8.776604 8.662074 13.615030 9.866122 44 H 3.376887 5.133324 5.001530 9.872628 6.121889 45 H 2.554100 3.920887 3.531995 8.118971 4.475611 46 H 2.763860 4.791774 4.182563 8.565566 5.078198 47 H 2.689351 4.480399 4.393025 9.430161 5.579013 48 H 3.434339 5.703702 5.399248 10.233843 6.521418 21 22 23 24 25 21 C 0.000000 22 C 1.384590 0.000000 23 C 2.410252 1.402033 0.000000 24 C 2.789547 2.427478 1.401024 0.000000 25 C 2.414926 2.789228 2.410074 1.385616 0.000000 26 C 8.030068 9.070276 9.022089 7.912741 6.702717 27 C 8.693439 9.600057 9.352071 8.129120 7.045197 28 C 10.076200 10.982969 10.710594 9.465819 8.406487 29 C 10.839142 11.845560 11.699428 10.509313 9.368631 30 C 10.323096 11.429531 11.446312 10.350866 9.121079 31 C 8.969731 10.100070 10.178345 9.135314 7.873662 32 H 7.939423 8.388169 8.110530 7.338926 6.830606 33 H 9.098666 10.063177 10.119269 9.214151 8.156378 34 H 5.101237 5.995539 5.840263 4.722335 3.528215 35 H 6.800800 8.069988 8.397442 7.540839 6.166302 36 H 2.928288 4.248910 5.272149 5.287048 4.290778 37 H 1.085026 2.132653 3.388500 3.874354 3.403291 38 H 2.146687 1.084618 2.158926 3.409832 3.873820 39 H 3.874295 3.410115 2.158094 1.084756 2.147945 40 H 3.396750 3.873435 3.393713 2.142610 1.084234 41 H 8.244311 9.036277 8.657042 7.382021 6.399423 42 H 11.916435 12.911804 12.736759 11.526068 10.407384 43 H 11.054644 12.213281 12.313022 11.263430 10.001006 44 H 7.088739 8.245825 8.555173 7.777005 6.541150 45 H 5.419285 6.517990 6.812328 6.091306 4.901646 46 H 6.433279 7.420266 7.299579 6.144518 4.914681 47 H 6.774040 7.930376 8.086414 7.124062 5.812624 48 H 7.826010 8.928277 8.927713 7.816123 6.534656 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.408660 1.386041 0.000000 29 C 2.827391 2.429388 1.385716 0.000000 30 C 2.444359 2.786227 2.381958 1.390786 0.000000 31 C 1.396017 2.380247 2.723153 2.395674 1.384999 32 H 5.617326 5.600751 6.418611 7.181801 7.195476 33 H 3.147759 3.670794 4.079391 4.070067 3.593717 34 H 3.193343 3.609399 4.993901 5.875525 5.631664 35 H 2.762218 4.039765 4.996863 5.053541 4.100475 36 H 7.294827 8.306288 9.593965 10.024513 9.210505 37 H 8.335513 9.140118 10.509909 11.159231 10.518731 38 H 10.049700 10.625049 12.010172 12.843384 12.381247 39 H 8.134233 8.165507 9.447818 10.583779 10.567394 40 H 5.881450 6.107319 7.446152 8.457366 8.301833 41 H 2.147044 1.082844 2.147950 3.404949 3.868983 42 H 3.911342 3.405906 2.148273 1.084147 2.164127 43 H 3.411623 3.870105 3.379840 2.164120 1.084410 44 H 2.741539 3.991173 4.929690 4.985965 4.051048 45 H 3.459944 4.486564 5.711446 6.135307 5.431417 46 H 3.321362 3.651470 4.732549 5.438108 5.221120 47 H 4.004043 4.723080 5.635241 5.956355 5.402240 48 H 2.662849 3.187452 3.923814 4.232232 3.844712 31 32 33 34 35 31 C 0.000000 32 H 6.462605 0.000000 33 H 3.094501 4.161868 0.000000 34 H 4.431179 5.025301 4.971938 0.000000 35 H 2.829409 7.117598 4.766683 3.474742 0.000000 36 H 7.850813 8.751247 8.539608 5.213685 5.205115 37 H 9.141949 8.402636 9.278460 5.631303 6.814882 38 H 11.035724 9.148420 10.906045 7.020183 8.938942 39 H 9.429341 7.385108 9.487125 5.010249 8.078592 40 H 7.113829 6.458632 7.565383 2.740174 5.624260 41 H 3.368889 5.262741 4.234541 3.170632 4.520337 42 H 3.389604 7.961788 4.837045 6.929715 6.060441 43 H 2.135748 7.984910 4.096724 6.552636 4.572602 44 H 2.806356 5.153963 2.677136 3.641734 2.557119 45 H 4.104362 4.598878 3.786528 2.554964 3.024754 46 H 4.246108 7.405608 6.244722 2.639686 3.062176 47 H 4.424434 8.587071 6.821986 3.871227 2.512317 48 H 3.062598 7.870500 5.725126 3.737176 2.475295 36 37 38 39 40 36 H 0.000000 37 H 2.305458 0.000000 38 H 4.707956 2.456686 0.000000 39 H 6.301627 4.959073 4.305454 0.000000 40 H 4.763441 4.299928 4.958038 2.472621 0.000000 41 H 8.202913 8.801850 10.083036 7.316471 5.416405 42 H 11.087517 12.242361 13.914931 11.559018 9.475961 43 H 9.723342 11.167086 13.133768 11.532178 9.223497 44 H 6.024000 7.103795 9.055192 8.290362 6.096529 45 H 4.826041 5.525897 7.338707 6.660650 4.587056 46 H 5.803181 6.868332 8.444958 6.372337 4.036999 47 H 5.371101 6.958215 8.858556 7.544046 5.157580 48 H 6.700430 8.105754 9.917393 8.081616 5.697168 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952940 2.522151 0.000000 44 H 4.477405 5.985939 4.529314 0.000000 45 H 4.562608 7.194310 6.082745 1.772407 0.000000 46 H 3.490525 6.393284 6.056404 4.762144 4.403924 47 H 4.891523 6.870332 5.982147 4.904018 4.822613 48 H 3.550593 5.129141 4.542105 4.412099 4.736097 46 47 48 46 H 0.000000 47 H 1.775451 0.000000 48 H 1.775036 1.771180 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): 0.2303433 0.0724286 0.0656455 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 3122.9615805502 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 725. Error on total polarization charges = 0.02091 SCF Done: E(RPBE1PBE) = -1794.14584901 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 0.12905188D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1329 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 725. 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 -1.7845 1.1078 -1.5746 6.8909 0.7064 2 -0.1829 -0.1801 0.6255 0.4571 0.0521 3 -0.3049 0.2726 -0.4671 0.3855 0.0447 4 -0.0358 -0.4224 0.6909 0.6571 0.0794 5 0.2294 -0.2244 0.3846 0.2509 0.0312 6 -0.1215 0.2557 -0.6214 0.4664 0.0588 7 0.2082 -0.2395 0.4064 0.2659 0.0344 8 -0.5438 0.3277 -0.1108 0.4154 0.0546 9 -0.1956 0.1060 0.2145 0.0955 0.0126 10 0.0044 0.1392 -0.0735 0.0248 0.0033 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2744 -0.1699 0.2418 0.1627 0.7052 2 0.0319 0.0309 -0.1071 0.0134 0.0524 3 0.0530 -0.0472 0.0814 0.0117 0.0447 4 0.0075 0.0770 -0.1265 0.0220 0.0809 5 -0.0428 0.0419 -0.0721 0.0088 0.0314 6 0.0235 -0.0488 0.1187 0.0170 0.0600 7 -0.0404 0.0462 -0.0791 0.0100 0.0344 8 0.1071 -0.0652 0.0220 0.0162 0.0548 9 0.0387 -0.0213 -0.0425 0.0038 0.0127 10 -0.0005 -0.0274 0.0142 0.0009 0.0032 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7005 4.4815 -3.2497 2 -2.0099 -0.1691 -0.6103 3 1.7409 0.9386 -0.6303 4 -3.0545 -0.8554 -0.4153 5 -1.5488 -0.7807 0.5160 6 2.1438 -0.1930 -0.6176 7 -1.6833 -0.9425 0.4937 8 1.6273 2.1397 -0.9954 9 -0.3509 0.7172 -0.5959 10 0.5890 0.4525 0.1295 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0742 -4.1924 7.8884 3.0610 4.9643 0.1331 2 -0.2346 0.9810 -2.6017 0.5423 0.4189 -1.1666 3 0.1163 -1.2279 2.3307 0.5299 1.0131 0.3453 4 -0.7788 2.3035 -1.7587 0.5010 0.0080 -1.2040 5 -0.1463 1.0937 -2.0081 -0.4145 -0.8318 -0.3285 6 -0.0169 -1.8033 1.1117 0.6652 -0.0768 2.1824 7 -0.1954 1.1528 -2.4584 -0.2224 -0.9439 -0.2028 8 0.4229 -1.5786 0.4804 1.1321 1.9034 -0.8017 9 0.0668 -0.6966 -1.0955 0.4139 0.4198 -0.8793 10 -0.0938 -0.7826 0.3095 -0.1348 0.2043 -0.1525 <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 83.6816 172.3454 -176.8659 26.3871 89.69 2 -22.5345 45.6246 -39.6624 -5.5241 90.94 3 -9.4565 32.9352 -37.0944 -4.5386 90.86 4 -150.7731 164.1465 -154.1424 -46.9230 94.36 5 -9.8026 25.1802 -28.9890 -4.5371 91.21 6 21.1390 -94.1934 22.9063 -16.7161 92.63 7 -38.9760 35.6552 -49.6888 -17.6699 94.19 8 -22.2236 74.5222 -6.2728 15.3419 87.98 9 2.4856 -8.3000 -6.7988 -4.2044 93.32 10 -12.1292 6.2459 -32.3926 -12.7586 117.78 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 7193.7489 -3510.6660 -3618.5436 21.5131 2 -259.9255 -21.5333 269.9535 -3.8351 3 375.3926 -180.9063 -208.1890 -4.5675 4 -77.2839 -255.5172 202.9100 -43.2970 5 251.2430 -123.8597 -140.3389 -4.3185 6 184.2334 34.9016 -271.4245 -17.4298 7 247.8827 -159.6248 -141.8766 -17.8729 8 625.7891 -495.7774 -78.0118 17.3333 9 -48.5365 -53.7492 90.3700 -3.9719 10 -1.8389 -44.5342 6.7297 -13.2145 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4897 -0.1882 -0.3808 1.0587 0.7058 2 -0.0058 -0.0056 -0.0670 0.0784 0.0522 3 -0.0162 -0.0129 -0.0380 0.0670 0.0447 4 -0.0003 -0.0325 -0.0874 0.1202 0.0801 5 -0.0098 -0.0094 -0.0277 0.0470 0.0313 6 -0.0029 -0.0125 -0.0737 0.0891 0.0594 7 -0.0084 -0.0111 -0.0322 0.0516 0.0344 8 -0.0583 -0.0214 -0.0024 0.0821 0.0547 9 -0.0076 -0.0023 -0.0091 0.0190 0.0126 10 -0.0000 -0.0038 -0.0010 0.0049 0.0032 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1840 eV 296.33 nm f=0.7064 =0.000 113 -> 114 0.69860 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99208995 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 4.6532 eV 266.45 nm f=0.0521 =0.000 109 -> 114 0.40100 113 -> 115 0.50392 113 -> 116 -0.16901 113 -> 117 -0.18961 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7297 eV 262.14 nm f=0.0447 =0.000 112 -> 114 0.69478 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9334 eV 251.32 nm f=0.0794 =0.000 109 -> 114 -0.36948 113 -> 115 0.45670 113 -> 116 0.10364 113 -> 117 0.31872 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0813 eV 244.00 nm f=0.0312 =0.000 111 -> 114 0.69070 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1442 eV 241.02 nm f=0.0588 =0.000 110 -> 118 -0.24997 112 -> 115 0.33859 112 -> 116 0.48249 113 -> 116 -0.20605 113 -> 117 0.10171 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2825 eV 234.71 nm f=0.0344 =0.000 106 -> 114 -0.19267 107 -> 114 0.18784 108 -> 114 0.10900 110 -> 114 0.60692 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3663 eV 231.04 nm f=0.0546 =0.000 103 -> 114 -0.11131 106 -> 114 -0.24911 107 -> 114 0.42766 107 -> 115 0.12082 108 -> 114 -0.16236 109 -> 114 0.21116 110 -> 114 -0.23465 113 -> 116 0.13596 113 -> 117 0.20717 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3939 eV 229.86 nm f=0.0126 =0.000 112 -> 115 0.33867 113 -> 116 0.57210 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4449 eV 227.71 nm f=0.0033 =0.000 108 -> 114 -0.12308 110 -> 114 0.13515 110 -> 118 0.10133 111 -> 115 -0.14547 112 -> 115 0.39191 112 -> 116 -0.30840 112 -> 117 0.16855 113 -> 116 -0.22445 113 -> 117 0.20959 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07555 -24.80011 -24.79354 -19.21281 -14.48178 Alpha occ. eigenvalues -- -14.41580 -14.40835 -14.39575 -14.38551 -10.32627 Alpha occ. eigenvalues -- -10.32270 -10.31961 -10.31435 -10.29550 -10.28595 Alpha occ. eigenvalues -- -10.28183 -10.28115 -10.27911 -10.27523 -10.27320 Alpha occ. eigenvalues -- -10.26923 -10.26404 -10.26281 -10.25846 -10.25811 Alpha occ. eigenvalues -- -10.25141 -10.25100 -10.24963 -10.24853 -10.24708 Alpha occ. eigenvalues -- -10.22123 -8.05856 -5.99498 -5.99138 -5.98903 Alpha occ. eigenvalues -- -1.28051 -1.27575 -1.12646 -1.08006 -1.02166 Alpha occ. eigenvalues -- -0.95269 -0.94625 -0.91718 -0.91581 -0.88261 Alpha occ. eigenvalues -- -0.86118 -0.84584 -0.83538 -0.81132 -0.79984 Alpha occ. eigenvalues -- -0.79170 -0.77427 -0.76328 -0.70599 -0.69183 Alpha occ. eigenvalues -- -0.67495 -0.66605 -0.65796 -0.65781 -0.63744 Alpha occ. eigenvalues -- -0.62507 -0.61994 -0.59176 -0.58871 -0.57575 Alpha occ. eigenvalues -- -0.56920 -0.56518 -0.55050 -0.54486 -0.52771 Alpha occ. eigenvalues -- -0.51777 -0.51135 -0.50589 -0.50043 -0.49728 Alpha occ. eigenvalues -- -0.48751 -0.48346 -0.47318 -0.47084 -0.46820 Alpha occ. eigenvalues -- -0.45921 -0.45788 -0.45673 -0.45078 -0.44710 Alpha occ. eigenvalues -- -0.44077 -0.43135 -0.42837 -0.42338 -0.41405 Alpha occ. eigenvalues -- -0.40729 -0.40334 -0.40098 -0.39340 -0.38941 Alpha occ. eigenvalues -- -0.38473 -0.38371 -0.37803 -0.37114 -0.36451 Alpha occ. eigenvalues -- -0.36092 -0.35961 -0.32569 -0.32180 -0.31428 Alpha occ. eigenvalues -- -0.31023 -0.30938 -0.30692 -0.29353 -0.28811 Alpha occ. eigenvalues -- -0.28226 -0.26618 -0.25201 Alpha virt. eigenvalues -- -0.07609 -0.04473 -0.03445 -0.02722 -0.01527 Alpha virt. eigenvalues -- -0.00737 -0.00496 -0.00056 0.00771 0.01117 Alpha virt. eigenvalues -- 0.01429 0.01586 0.01760 0.01944 0.02221 Alpha virt. eigenvalues -- 0.02915 0.03105 0.03190 0.03393 0.03539 Alpha virt. eigenvalues -- 0.03641 0.04231 0.04753 0.05007 0.05283 Alpha virt. eigenvalues -- 0.05802 0.05880 0.06143 0.06247 0.06894 Alpha virt. eigenvalues -- 0.06999 0.07176 0.07761 0.07981 0.08139 Alpha virt. eigenvalues -- 0.08496 0.08739 0.08850 0.09119 0.09588 Alpha virt. eigenvalues -- 0.09856 0.10014 0.10597 0.10620 0.10847 Alpha virt. eigenvalues -- 0.11058 0.11176 0.11380 0.11639 0.11836 Alpha virt. eigenvalues -- 0.11949 0.12348 0.12492 0.12744 0.12913 Alpha virt. eigenvalues -- 0.12954 0.13243 0.13279 0.13442 0.13669 Alpha virt. eigenvalues -- 0.13744 0.14014 0.14157 0.14215 0.14386 Alpha virt. eigenvalues -- 0.14697 0.14904 0.15045 0.15233 0.15625 Alpha virt. eigenvalues -- 0.15779 0.15936 0.16170 0.16287 0.16506 Alpha virt. eigenvalues -- 0.16769 0.16985 0.17017 0.17389 0.17650 Alpha virt. eigenvalues -- 0.17953 0.17982 0.18020 0.18421 0.18712 Alpha virt. eigenvalues -- 0.18899 0.19242 0.19350 0.19482 0.19758 Alpha virt. eigenvalues -- 0.19800 0.20137 0.20420 0.20761 0.21027 Alpha virt. eigenvalues -- 0.21196 0.21355 0.21592 0.21753 0.21965 Alpha virt. eigenvalues -- 0.22449 0.22493 0.22844 0.23168 0.23317 Alpha virt. eigenvalues -- 0.23639 0.23721 0.24029 0.24222 0.24459 Alpha virt. eigenvalues -- 0.24880 0.25095 0.25248 0.25362 0.25515 Alpha virt. eigenvalues -- 0.25633 0.25895 0.26079 0.26112 0.26712 Alpha virt. eigenvalues -- 0.26873 0.26898 0.27056 0.27266 0.27457 Alpha virt. eigenvalues -- 0.27691 0.27868 0.28068 0.28219 0.28468 Alpha virt. eigenvalues -- 0.28633 0.28717 0.28931 0.29258 0.29511 Alpha virt. eigenvalues -- 0.29674 0.29948 0.30068 0.30207 0.30503 Alpha virt. eigenvalues -- 0.30894 0.31064 0.31160 0.31760 0.31976 Alpha virt. eigenvalues -- 0.32043 0.32304 0.32470 0.32872 0.33116 Alpha virt. eigenvalues -- 0.33712 0.34027 0.34151 0.34300 0.34471 Alpha virt. eigenvalues -- 0.34680 0.35103 0.35273 0.35617 0.35956 Alpha virt. eigenvalues -- 0.36379 0.36430 0.36853 0.37036 0.37653 Alpha virt. eigenvalues -- 0.37794 0.38487 0.38712 0.38851 0.39163 Alpha virt. eigenvalues -- 0.39474 0.39612 0.40052 0.40474 0.40936 Alpha virt. eigenvalues -- 0.41084 0.41469 0.41720 0.41976 0.42189 Alpha virt. eigenvalues -- 0.42291 0.42410 0.42739 0.43248 0.43549 Alpha virt. eigenvalues -- 0.44118 0.44202 0.44821 0.45115 0.45474 Alpha virt. eigenvalues -- 0.45780 0.45874 0.46144 0.46728 0.47046 Alpha virt. eigenvalues -- 0.47278 0.47688 0.47798 0.47994 0.48456 Alpha virt. eigenvalues -- 0.48591 0.48842 0.49272 0.49695 0.50068 Alpha virt. eigenvalues -- 0.50395 0.50460 0.50698 0.51376 0.51791 Alpha virt. eigenvalues -- 0.52024 0.52341 0.52454 0.52658 0.53251 Alpha virt. eigenvalues -- 0.53859 0.54332 0.54443 0.54919 0.55406 Alpha virt. eigenvalues -- 0.55820 0.55943 0.56413 0.56591 0.56912 Alpha virt. eigenvalues -- 0.57126 0.57353 0.58351 0.58744 0.58856 Alpha virt. eigenvalues -- 0.59225 0.59965 0.60133 0.60326 0.60672 Alpha virt. eigenvalues -- 0.60778 0.61171 0.61391 0.61964 0.62515 Alpha virt. eigenvalues -- 0.62677 0.62874 0.63116 0.63638 0.64094 Alpha virt. eigenvalues -- 0.64228 0.64463 0.64927 0.65491 0.65629 Alpha virt. eigenvalues -- 0.65997 0.66389 0.66550 0.67016 0.67196 Alpha virt. eigenvalues -- 0.67769 0.67966 0.68238 0.68361 0.68691 Alpha virt. eigenvalues -- 0.69051 0.69462 0.69803 0.70169 0.70263 Alpha virt. eigenvalues -- 0.70596 0.71266 0.71621 0.71773 0.72516 Alpha virt. eigenvalues -- 0.72795 0.73147 0.73448 0.73745 0.74296 Alpha virt. eigenvalues -- 0.74388 0.74658 0.74811 0.75005 0.75368 Alpha virt. eigenvalues -- 0.75666 0.75987 0.76239 0.76877 0.77103 Alpha virt. eigenvalues -- 0.77381 0.77532 0.77957 0.78457 0.78619 Alpha virt. eigenvalues -- 0.78753 0.79115 0.79450 0.79841 0.80108 Alpha virt. eigenvalues -- 0.80278 0.80841 0.81481 0.81539 0.82159 Alpha virt. eigenvalues -- 0.82381 0.82550 0.82876 0.83104 0.83477 Alpha virt. eigenvalues -- 0.83814 0.84035 0.84260 0.84817 0.84974 Alpha virt. eigenvalues -- 0.85612 0.85916 0.86333 0.86594 0.87373 Alpha virt. eigenvalues -- 0.87515 0.87775 0.88326 0.88457 0.88890 Alpha virt. eigenvalues -- 0.89314 0.89465 0.89661 0.89817 0.90416 Alpha virt. eigenvalues -- 0.90498 0.90707 0.91114 0.91362 0.91693 Alpha virt. eigenvalues -- 0.91903 0.92295 0.92904 0.93342 0.93650 Alpha virt. eigenvalues -- 0.93845 0.94127 0.94305 0.95150 0.95254 Alpha virt. eigenvalues -- 0.95706 0.95891 0.96111 0.96806 0.96968 Alpha virt. eigenvalues -- 0.97291 0.97554 0.98284 0.98437 0.98767 Alpha virt. eigenvalues -- 0.99270 0.99829 1.00101 1.00370 1.00791 Alpha virt. eigenvalues -- 1.00923 1.01189 1.01589 1.02385 1.03000 Alpha virt. eigenvalues -- 1.03328 1.03588 1.03714 1.04405 1.04699 Alpha virt. eigenvalues -- 1.05187 1.05706 1.06103 1.06383 1.06646 Alpha virt. eigenvalues -- 1.06994 1.07880 1.08186 1.08576 1.09029 Alpha virt. eigenvalues -- 1.09551 1.10287 1.10607 1.10860 1.11419 Alpha virt. eigenvalues -- 1.11529 1.12198 1.12401 1.12903 1.13166 Alpha virt. eigenvalues -- 1.14091 1.14871 1.15917 1.16144 1.16587 Alpha virt. eigenvalues -- 1.17058 1.17904 1.18082 1.18602 1.19158 Alpha virt. eigenvalues -- 1.19359 1.19671 1.20609 1.20828 1.21496 Alpha virt. eigenvalues -- 1.21774 1.21896 1.23081 1.23481 1.23834 Alpha virt. eigenvalues -- 1.24173 1.25054 1.25358 1.26007 1.26257 Alpha virt. eigenvalues -- 1.27096 1.27594 1.27979 1.28313 1.28998 Alpha virt. eigenvalues -- 1.30195 1.30539 1.30803 1.31531 1.31790 Alpha virt. eigenvalues -- 1.32792 1.33430 1.34158 1.34703 1.34780 Alpha virt. eigenvalues -- 1.35466 1.35935 1.36355 1.37083 1.37559 Alpha virt. eigenvalues -- 1.37836 1.39482 1.39741 1.40087 1.40667 Alpha virt. eigenvalues -- 1.41144 1.42133 1.42419 1.42966 1.43067 Alpha virt. eigenvalues -- 1.43860 1.44342 1.44580 1.44902 1.45405 Alpha virt. eigenvalues -- 1.46312 1.46363 1.46642 1.47377 1.48120 Alpha virt. eigenvalues -- 1.48743 1.49039 1.50108 1.50208 1.51211 Alpha virt. eigenvalues -- 1.51425 1.52590 1.52733 1.53202 1.53539 Alpha virt. eigenvalues -- 1.54122 1.54228 1.55347 1.56950 1.57515 Alpha virt. eigenvalues -- 1.58088 1.58421 1.58659 1.59173 1.60263 Alpha virt. eigenvalues -- 1.61298 1.61730 1.62451 1.63148 1.64779 Alpha virt. eigenvalues -- 1.65438 1.65944 1.67755 1.68163 1.68444 Alpha virt. eigenvalues -- 1.69122 1.69577 1.70141 1.71858 1.72276 Alpha virt. eigenvalues -- 1.72488 1.73567 1.73811 1.74560 1.75039 Alpha virt. eigenvalues -- 1.76797 1.77990 1.78277 1.78682 1.80250 Alpha virt. eigenvalues -- 1.80582 1.80789 1.81486 1.82455 1.83091 Alpha virt. eigenvalues -- 1.84474 1.85368 1.85918 1.87202 1.87861 Alpha virt. eigenvalues -- 1.88307 1.88977 1.89617 1.90027 1.91158 Alpha virt. eigenvalues -- 1.91288 1.92186 1.93779 1.95284 1.96635 Alpha virt. eigenvalues -- 1.97458 1.97857 1.99255 2.00352 2.00615 Alpha virt. eigenvalues -- 2.01010 2.02079 2.02778 2.03365 2.04728 Alpha virt. eigenvalues -- 2.05546 2.05629 2.07090 2.07346 2.08163 Alpha virt. eigenvalues -- 2.09275 2.09776 2.10587 2.10999 2.11761 Alpha virt. eigenvalues -- 2.12577 2.13629 2.15275 2.16318 2.17836 Alpha virt. eigenvalues -- 2.18157 2.18969 2.19767 2.20214 2.21141 Alpha virt. eigenvalues -- 2.22937 2.24666 2.26347 2.27040 2.28181 Alpha virt. eigenvalues -- 2.28733 2.30532 2.31639 2.32007 2.32687 Alpha virt. eigenvalues -- 2.34090 2.35607 2.37224 2.38000 2.38589 Alpha virt. eigenvalues -- 2.39544 2.40270 2.41303 2.42682 2.43109 Alpha virt. eigenvalues -- 2.44226 2.46420 2.46920 2.47405 2.48911 Alpha virt. eigenvalues -- 2.49249 2.50531 2.51690 2.52483 2.54187 Alpha virt. eigenvalues -- 2.54573 2.55531 2.55952 2.57050 2.57435 Alpha virt. eigenvalues -- 2.58914 2.60256 2.62072 2.62832 2.63608 Alpha virt. eigenvalues -- 2.65433 2.66428 2.68175 2.69180 2.69451 Alpha virt. eigenvalues -- 2.70410 2.71873 2.72836 2.75772 2.77248 Alpha virt. eigenvalues -- 2.78747 2.80637 2.81304 2.84464 2.85284 Alpha virt. eigenvalues -- 2.85363 2.87203 2.90315 2.90520 2.91173 Alpha virt. eigenvalues -- 2.91318 2.91616 2.92714 2.93156 2.93805 Alpha virt. eigenvalues -- 2.94814 2.95651 2.96071 2.97253 2.97869 Alpha virt. eigenvalues -- 2.98312 2.98693 2.99595 3.00133 3.00414 Alpha virt. eigenvalues -- 3.03400 3.03825 3.05553 3.05680 3.06732 Alpha virt. eigenvalues -- 3.09422 3.09790 3.10886 3.11809 3.12467 Alpha virt. eigenvalues -- 3.13480 3.14704 3.15637 3.16033 3.16988 Alpha virt. eigenvalues -- 3.17263 3.18142 3.19046 3.20360 3.20690 Alpha virt. eigenvalues -- 3.21052 3.21773 3.23591 3.24692 3.25219 Alpha virt. eigenvalues -- 3.26063 3.27812 3.28528 3.29389 3.29918 Alpha virt. eigenvalues -- 3.31209 3.31647 3.31720 3.33113 3.33362 Alpha virt. eigenvalues -- 3.34572 3.35035 3.35652 3.36681 3.37781 Alpha virt. eigenvalues -- 3.37797 3.38435 3.39175 3.39880 3.41325 Alpha virt. eigenvalues -- 3.41494 3.42001 3.42421 3.43080 3.43189 Alpha virt. eigenvalues -- 3.44204 3.44571 3.45624 3.46209 3.46581 Alpha virt. eigenvalues -- 3.46884 3.47697 3.48038 3.48872 3.49736 Alpha virt. eigenvalues -- 3.49794 3.50183 3.51046 3.51230 3.51999 Alpha virt. eigenvalues -- 3.52621 3.53769 3.54525 3.55090 3.56072 Alpha virt. eigenvalues -- 3.56312 3.57125 3.57717 3.58607 3.59465 Alpha virt. eigenvalues -- 3.60134 3.60335 3.60625 3.61433 3.61914 Alpha virt. eigenvalues -- 3.62052 3.62488 3.63367 3.63743 3.64099 Alpha virt. eigenvalues -- 3.65313 3.65463 3.66192 3.66526 3.67514 Alpha virt. eigenvalues -- 3.67541 3.68043 3.68735 3.69454 3.69640 Alpha virt. eigenvalues -- 3.70715 3.71212 3.71389 3.71898 3.72763 Alpha virt. eigenvalues -- 3.73901 3.74044 3.74166 3.74771 3.76195 Alpha virt. eigenvalues -- 3.76293 3.77719 3.78842 3.79439 3.79831 Alpha virt. eigenvalues -- 3.80106 3.80540 3.81376 3.82394 3.83011 Alpha virt. eigenvalues -- 3.84047 3.85153 3.86149 3.86507 3.87253 Alpha virt. eigenvalues -- 3.88092 3.89402 3.89909 3.90279 3.90716 Alpha virt. eigenvalues -- 3.91800 3.92196 3.93554 3.94331 3.95048 Alpha virt. eigenvalues -- 3.95515 3.97148 3.99346 4.00086 4.00353 Alpha virt. eigenvalues -- 4.03308 4.03439 4.03995 4.04699 4.06143 Alpha virt. eigenvalues -- 4.07386 4.08103 4.09297 4.09533 4.10133 Alpha virt. eigenvalues -- 4.10296 4.10957 4.11836 4.13381 4.14612 Alpha virt. eigenvalues -- 4.15512 4.15731 4.18188 4.18924 4.19412 Alpha virt. eigenvalues -- 4.20941 4.22630 4.22714 4.24245 4.25841 Alpha virt. eigenvalues -- 4.27837 4.28211 4.32456 4.34497 4.35912 Alpha virt. eigenvalues -- 4.39163 4.42739 4.44903 4.46504 4.53643 Alpha virt. eigenvalues -- 4.54342 4.55087 4.57265 4.59540 4.62103 Alpha virt. eigenvalues -- 4.67721 4.70844 4.71917 4.78667 4.81843 Alpha virt. eigenvalues -- 4.83421 4.84597 4.84852 4.87755 4.89364 Alpha virt. eigenvalues -- 4.92519 4.98337 5.01545 5.03982 5.06278 Alpha virt. eigenvalues -- 5.07733 5.09651 5.10755 5.12495 5.13579 Alpha virt. eigenvalues -- 5.13849 5.15716 5.17392 5.20057 5.20808 Alpha virt. eigenvalues -- 5.24014 5.25556 5.29054 5.31397 5.32317 Alpha virt. eigenvalues -- 5.35883 5.38410 5.40695 5.43972 5.49720 Alpha virt. eigenvalues -- 5.55851 5.57226 5.63822 5.66581 5.74324 Alpha virt. eigenvalues -- 5.77614 5.83458 5.98633 6.01541 6.41238 Alpha virt. eigenvalues -- 6.49016 6.56115 6.67888 6.83194 6.90105 Alpha virt. eigenvalues -- 7.03415 7.16497 7.20703 7.32385 7.55820 Alpha virt. eigenvalues -- 8.22345 8.28988 8.29750 8.30385 8.32557 Alpha virt. eigenvalues -- 8.33386 8.38163 8.38746 8.39414 8.40839 Alpha virt. eigenvalues -- 8.43401 8.44417 8.45610 8.46417 8.46818 Alpha virt. eigenvalues -- 8.49968 8.52405 8.52567 8.53539 8.54468 Alpha virt. eigenvalues -- 8.55419 8.56174 8.57074 8.58462 8.58730 Alpha virt. eigenvalues -- 8.60119 8.61354 8.62140 8.63160 8.65662 Alpha virt. eigenvalues -- 8.69477 8.70213 8.70804 8.72796 8.73167 Alpha virt. eigenvalues -- 8.74426 8.74665 8.78012 8.79372 8.80183 Alpha virt. eigenvalues -- 8.80610 8.82037 8.82917 8.85074 8.87787 Alpha virt. eigenvalues -- 8.88374 8.89933 8.91565 8.93907 8.94704 Alpha virt. eigenvalues -- 8.98505 9.01613 9.11735 9.18905 9.23206 Alpha virt. eigenvalues -- 9.25374 9.29184 9.32226 9.54690 9.62579 Alpha virt. eigenvalues -- 9.79750 9.84631 17.44530 17.83915 17.95365 Alpha virt. eigenvalues -- 23.81434 23.84445 23.97617 24.02376 24.09429 Alpha virt. eigenvalues -- 24.11464 24.13301 24.13761 24.14814 24.16844 Alpha virt. eigenvalues -- 24.17814 24.18606 24.19798 24.21701 24.25336 Alpha virt. eigenvalues -- 24.27326 24.28990 24.30187 24.31291 24.35615 Alpha virt. eigenvalues -- 24.36198 24.40002 35.73285 35.74936 35.85234 Alpha virt. eigenvalues -- 35.87471 35.99082 50.32127 67.02508 67.06766 Alpha virt. eigenvalues -- 189.64330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.285207 -0.007302 0.000012 0.014925 -0.018124 -0.004348 2 F -0.007302 9.255842 0.000188 -0.004343 -0.001720 -0.002072 3 F 0.000012 0.000188 9.352035 0.003040 0.000703 0.000121 4 O 0.014925 -0.004343 0.003040 8.517674 0.057016 -0.030299 5 N -0.018124 -0.001720 0.000703 0.057016 6.898863 -0.370835 6 N -0.004348 -0.002072 0.000121 -0.030299 -0.370835 7.637965 7 N 0.000050 -0.000100 0.000934 -0.005521 0.075227 -0.031682 8 N -0.210383 0.000115 -0.000030 0.033280 -0.010230 0.006045 9 N 0.000053 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006147 -0.002365 0.001079 0.018560 0.032834 0.222720 11 C -0.008859 -0.010438 -0.011947 -0.025848 0.251097 -0.159161 12 C 0.252875 -0.078820 -0.000984 -0.076587 -0.613231 -0.091457 13 C 0.168308 -0.121885 -0.038827 0.113464 -0.121677 0.001116 14 C 0.205384 -0.032285 0.003916 -0.090532 0.006860 -0.042846 15 C -0.182116 -0.027942 -0.004369 0.115389 -0.003802 -0.001192 16 C -1.845842 0.030512 0.000173 0.022175 0.012945 -0.002092 17 C -3.662164 -0.002031 -0.000004 -0.065973 0.000844 0.022847 18 C 3.107321 0.005348 0.000013 -0.030176 0.011941 -0.020811 19 C -0.016947 -0.000000 -0.000000 -0.000223 -0.000245 0.000288 20 C 0.317846 -0.000050 -0.000002 0.012774 0.001938 -0.001848 21 C -0.247978 -0.000024 -0.000000 0.000591 0.000047 0.001789 22 C -0.035241 -0.000002 -0.000000 0.002999 -0.000309 0.000213 23 C -0.039397 -0.000002 0.000000 0.001370 -0.000947 0.000842 24 C -0.065827 -0.000004 0.000002 -0.007824 0.001005 -0.000555 25 C 0.362241 0.000067 -0.000002 0.026182 -0.001312 -0.006646 26 C -0.036986 0.028749 -0.058739 -0.052867 0.058987 0.110528 27 C 0.053817 0.025434 -0.030952 -0.040970 0.203968 0.065510 28 C 0.022493 -0.002745 0.258300 0.073220 0.060000 -0.004220 29 C -0.006309 0.086924 -0.172143 0.029495 0.037208 0.013872 30 C -0.028156 0.030651 0.028625 -0.014326 0.039630 -0.012068 31 C -0.115658 0.140595 0.021885 -0.055966 0.107592 -0.000096 32 H 0.000450 -0.000058 -0.000026 0.001303 0.019470 -0.047309 33 H -0.000157 0.003420 -0.001182 -0.001673 -0.083807 0.009447 34 H 0.005464 -0.002099 0.000697 0.016059 -0.095132 0.122656 35 H -0.164661 0.021367 0.000182 -0.012434 -0.000243 -0.009289 36 H -0.212469 -0.000037 -0.000000 -0.000222 -0.000900 0.000651 37 H 0.017731 0.000003 0.000000 -0.000196 0.000275 -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 0.001277 0.000048 -0.000012 0.001227 0.004850 -0.009522 41 H -0.000385 -0.001508 -0.025852 -0.002471 0.015323 -0.016894 42 H 0.000020 -0.001570 -0.015295 -0.000506 0.000086 -0.000165 43 H 0.001076 -0.025904 -0.001701 0.000153 -0.001800 0.000291 44 H -0.001843 0.001687 -0.000151 0.004417 0.028027 -0.020261 45 H -0.097944 -0.003496 0.000050 0.002873 -0.091348 0.045008 46 H -0.003900 -0.001386 0.000881 -0.013474 -0.002597 0.001868 47 H -0.012880 0.000408 -0.000249 -0.000009 -0.000311 0.000489 48 H 0.000675 0.003151 -0.001517 0.005680 0.001484 -0.001954 7 8 9 10 11 12 1 S 0.000050 -0.210383 0.000053 0.006147 -0.008859 0.252875 2 F -0.000100 0.000115 0.000000 -0.002365 -0.010438 -0.078820 3 F 0.000934 -0.000030 0.000000 0.001079 -0.011947 -0.000984 4 O -0.005521 0.033280 0.000000 0.018560 -0.025848 -0.076587 5 N 0.075227 -0.010230 0.000000 0.032834 0.251097 -0.613231 6 N -0.031682 0.006045 -0.000000 0.222720 -0.159161 -0.091457 7 N 7.053651 -0.000389 0.000000 0.274673 0.053312 0.075288 8 N -0.000389 7.137386 0.000037 0.002505 0.002928 0.170447 9 N 0.000000 0.000037 7.075040 0.000000 -0.000000 -0.000002 10 C 0.274673 0.002505 0.000000 5.083157 -0.286154 -0.101724 11 C 0.053312 0.002928 -0.000000 -0.286154 6.448483 -1.230628 12 C 0.075288 0.170447 -0.000002 -0.101724 -1.230628 14.273350 13 C 0.007317 0.014560 -0.000007 -0.016913 0.297568 -2.471157 14 C 0.011295 -0.302917 0.000025 -0.029465 -0.057080 0.807504 15 C 0.001231 0.137422 -0.000001 0.002197 -0.021952 -0.185389 16 C 0.004555 0.383163 -0.000169 -0.019687 0.021073 0.140066 17 C -0.000456 0.086923 -0.000138 -0.005484 0.007081 -0.119044 18 C 0.000889 -0.275406 -0.003929 0.002809 -0.015005 -0.126042 19 C -0.000003 -0.002336 -0.305716 -0.000188 0.000073 0.000911 20 C 0.000079 -0.227160 0.032481 -0.000936 0.000347 0.007211 21 C -0.000074 -0.109916 0.001305 -0.000770 0.000409 -0.008916 22 C -0.000014 -0.032452 -0.056082 -0.000190 0.000264 0.004670 23 C 0.000003 0.017788 0.635109 -0.000104 -0.000092 0.005841 24 C 0.000004 0.049089 -0.033621 -0.000541 0.001064 -0.005411 25 C -0.000046 0.132255 0.003854 0.003631 -0.000778 0.040977 26 C -0.014207 0.041933 -0.000003 0.049235 0.225501 -1.935335 27 C -0.011844 -0.022776 0.000000 0.040230 0.012784 -1.571119 28 C 0.017636 -0.002575 0.000000 0.020029 -0.154000 0.266697 29 C -0.008359 0.000908 -0.000000 0.001789 0.071066 -0.322199 30 C 0.001934 -0.006539 0.000000 -0.003795 -0.007443 -0.562976 31 C -0.005599 0.003088 -0.000000 -0.004101 0.009619 -0.900137 32 H -0.024247 0.000219 0.000000 0.413279 -0.038999 0.053803 33 H -0.010041 0.000024 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-0.001843 -0.097944 -0.003900 -0.012880 0.000675 2 F -0.025904 0.001687 -0.003496 -0.001386 0.000408 0.003151 3 F -0.001701 -0.000151 0.000050 0.000881 -0.000249 -0.001517 4 O 0.000153 0.004417 0.002873 -0.013474 -0.000009 0.005680 5 N -0.001800 0.028027 -0.091348 -0.002597 -0.000311 0.001484 6 N 0.000291 -0.020261 0.045008 0.001868 0.000489 -0.001954 7 N 0.000185 -0.006356 0.005624 -0.000047 0.000064 0.000220 8 N -0.000173 0.017608 -0.045884 -0.017561 0.012907 0.008981 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000214 0.006344 -0.034463 -0.001549 0.000283 0.001109 11 C 0.000700 0.038208 0.021103 0.005563 -0.001024 -0.009260 12 C 0.005121 0.430590 0.193878 -0.021959 -0.031245 0.020056 13 C 0.009181 -0.169961 -0.084361 -0.016436 -0.008450 0.008995 14 C -0.002410 0.026578 0.098967 0.009352 -0.109622 -0.162571 15 C 0.003604 0.010379 -0.081181 0.316193 0.557023 0.516545 16 C -0.003280 -0.012284 0.263372 0.042953 0.002112 -0.098725 17 C -0.000062 -0.006965 0.069263 -0.009272 0.020673 -0.009910 18 C -0.000559 0.004024 -0.110518 -0.013963 -0.050207 0.004229 19 C 0.000000 0.000067 0.001539 0.000038 0.000003 -0.000008 20 C -0.000021 -0.001339 0.006330 -0.002215 -0.003953 0.002733 21 C -0.000014 -0.000795 0.000605 0.002176 -0.002273 0.000182 22 C -0.000001 -0.000135 -0.000901 0.000667 -0.000239 0.000075 23 C 0.000001 -0.000034 0.004736 0.001077 -0.000196 -0.000139 24 C 0.000007 0.000505 0.005787 0.000027 0.001998 -0.001610 25 C 0.000028 0.000539 -0.014453 0.007251 0.001277 -0.002291 26 C -0.006381 0.004593 -0.088341 0.041981 0.023445 0.013554 27 C 0.010933 -0.020038 0.014849 0.011274 -0.002666 0.031471 28 C -0.002985 -0.005066 0.004948 -0.009210 -0.009561 -0.004789 29 C -0.113874 0.007792 -0.001537 -0.001942 0.003027 0.011558 30 C 0.385688 0.037226 -0.014629 0.001894 0.004462 0.014172 31 C -0.015864 0.028740 -0.037459 -0.004954 0.018876 0.055239 32 H -0.000045 0.002256 -0.005784 -0.000143 0.000016 0.000039 33 H -0.000345 -0.025123 0.020230 0.000229 -0.000275 -0.000548 34 H 0.000167 -0.010388 0.039750 0.013499 -0.000771 -0.005881 35 H -0.006169 -0.028650 0.027602 0.008314 -0.033868 -0.017221 36 H -0.000003 -0.000868 -0.001008 -0.000677 0.001298 -0.000441 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 0.000018 0.000283 -0.000045 -0.000024 40 H 0.000002 0.001112 -0.005761 -0.008153 0.002258 0.001187 41 H 0.001376 0.001309 -0.007341 -0.002898 0.000006 -0.000290 42 H -0.000621 -0.000024 -0.000282 -0.000141 0.000092 -0.000713 43 H 0.699097 -0.002977 0.000812 0.000329 0.000216 -0.001870 44 H -0.002977 0.768457 -0.126873 -0.003856 0.001683 0.004045 45 H 0.000812 -0.126873 0.877746 0.009599 -0.004871 -0.007489 46 H 0.000329 -0.003856 0.009599 0.681825 -0.028169 -0.050941 47 H 0.000216 0.001683 -0.004871 -0.028169 0.621953 -0.006868 48 H -0.001870 0.004045 -0.007489 -0.050941 -0.006868 0.651150 Mulliken charges: 1 1 S -0.797944 2 F -0.304322 3 F -0.308856 4 O -0.541121 5 N 0.490445 6 N -0.376882 7 N -0.466340 8 N -0.018790 9 N -0.338778 10 C 0.365743 11 C 0.228529 12 C -0.520681 13 C 0.010007 14 C -0.075053 15 C -0.459190 16 C 1.227648 17 C 0.730385 18 C -0.339807 19 C -0.834066 20 C 0.848054 21 C -0.213490 22 C -0.354673 23 C 1.248009 24 C -0.528168 25 C 0.017013 26 C 0.550021 27 C -0.308991 28 C -0.072297 29 C 0.177023 30 C -0.377196 31 C 0.202204 32 H -0.017320 33 H 0.008359 34 H 0.569514 35 H 0.087164 36 H 0.006486 37 H 0.006786 38 H 0.045238 39 H 0.057960 40 H -0.048254 41 H -0.000113 42 H 0.068883 43 H 0.068308 44 H 0.017587 45 H 0.151100 46 H 0.057839 47 H 0.033519 48 H 0.028510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.797944 2 F -0.304322 3 F -0.308856 4 O 0.028393 5 N 0.490445 6 N -0.376882 7 N -0.466340 8 N -0.018790 9 N -0.338778 10 C 0.348423 11 C 0.236888 12 C -0.351994 13 C 0.010007 14 C 0.012111 15 C -0.339322 16 C 1.227648 17 C 0.736870 18 C -0.339807 19 C -0.834066 20 C 0.848054 21 C -0.206704 22 C -0.309435 23 C 1.248009 24 C -0.470209 25 C -0.031241 26 C 0.550021 27 C -0.309105 28 C -0.072297 29 C 0.245907 30 C -0.308888 31 C 0.202204 Electronic spatial extent (au): = 99919.2165 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2633 Y= 0.9042 Z= -3.2269 Tot= 12.7130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5616 YY= -195.3851 ZZ= -237.3171 XY= -99.9064 XZ= -92.0288 YZ= -5.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5264 YY= 16.7028 ZZ= -25.2291 XY= -99.9064 XZ= -92.0288 YZ= -5.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.1675 YYY= -5136.5055 ZZZ= -3980.3322 XYY= -1031.5610 XXY= -1695.5661 XXZ= -1226.2690 XZZ= -1024.7534 YZZ= -1561.5699 YYZ= -1196.8033 XYZ= -574.4133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4162.7710 YYYY= -94592.9375 ZZZZ= -60038.4364 XXXY= -2298.3915 XXXZ= -2920.9606 YYYX= -12032.0757 YYYZ= -27326.9526 ZZZX= -12717.4086 ZZZY= -24128.4714 XXYY= -16311.9884 XXZZ= -11059.5569 YYZZ= -21713.1788 XXYZ= -8498.1453 YYXZ= -5086.7963 ZZXY= -5541.8783 N-N= 3.122961580550D+03 E-N=-1.045219579037D+04 KE= 1.788238772816D+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=methanol)\\gaussian input\\0,1\S,0,-2 .964483,7.976555,6.695311\F,0,-1.994934,10.815069,2.800226\F,0,2.38681 3,9.360388,-0.036212\O,0,1.081046,8.426434,4.479428\N,0,1.111869,11.20 3955,5.090585\N,0,2.122267,10.931491,5.941124\N,0,2.691596,12.622661,4 .552988\N,0,-0.489686,7.380889,6.490445\N,0,3.765486,4.212472,11.97050 4\C,0,3.042674,11.807019,5.579365\C,0,1.46833,12.209207,4.271939\C,0,- 0.110362,10.43392,5.116122\C,0,-0.055275,9.193686,4.184159\C,0,-1.3528 78,8.34279,4.378983\C,0,-1.366046,7.118869,3.456117\C,0,-1.475982,7.89 4163,5.808427\C,0,-2.183961,7.277346,8.050471\C,0,-0.864675,7.031827,7 .769175\C,0,2.98042,4.692548,11.260193\C,0,0.122897,6.437264,8.679399\ C,0,-0.115398,6.360335,10.059258\C,0,0.815445,5.786708,10.908712\C,0,2 .01519,5.282248,10.387341\C,0,2.268742,5.360334,9.011666\C,0,1.328117, 5.933322,8.170927\C,0,0.068876,9.646685,2.734783\C,0,1.185273,9.289552 ,1.97818\C,0,1.299762,9.720079,0.665683\C,0,0.335896,10.505864,0.05436 3\C,0,-0.78259,10.869132,0.796866\C,0,-0.895176,10.438613,2.10843\H,0, 3.999949,11.86194,6.080476\H,0,0.813937,12.605627,3.508045\H,0,0.89823 5,7.980073,5.329394\H,0,-2.211527,8.977209,4.14241\H,0,-2.733961,7.069 977,8.957257\H,0,-1.029312,6.766981,10.479592\H,0,0.623708,5.734158,11 .974954\H,0,3.197167,4.96976,8.608956\H,0,1.519008,5.987487,7.105005\H ,0,1.958252,8.675594,2.423276\H,0,0.459435,10.823616,-0.974785\H,0,-1. 569425,11.481989,0.371141\H,0,-0.941484,11.084463,4.839065\H,0,-0.2514 48,10.109611,6.148623\H,0,-0.485095,6.498897,3.638105\H,0,-2.260452,6. 517004,3.635722\H,0,-1.365599,7.427201,2.407773\\Version=ES64L-G16RevA .03\HF=-1794.145849\RMSD=8.341e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 1 days 6 hours 34 minutes 18.9 seconds. Elapsed time: 0 days 7 hours 39 minutes 16.4 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 02:42:40 2024.