Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_toluene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-21354.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= 21356. 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 6-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=t oluene) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=13,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=13/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.90072 8.0923 6.69509 F -1.72195 11.0177 3.03357 F 2.3117 9.2083 -0.08558 O 1.18224 8.32072 4.47159 N 1.08137 11.27954 4.98873 N 2.35579 11.0684 5.37495 N 2.18166 13.00625 4.2241 N -0.47476 7.32354 6.5098 N 3.56505 4.01053 12.04069 C 2.9715 12.13064 4.89406 C 0.99954 12.43192 4.30159 C 0.04496 10.31021 5.23566 C 0.06428 9.13327 4.23094 C -1.25258 8.31013 4.38882 C -1.24706 7.07994 3.48081 C -1.42093 7.88651 5.81713 C -2.16944 7.36997 8.06534 C -0.87423 7.02726 7.79296 C 2.81406 4.52357 11.32237 C 0.07131 6.38839 8.71353 C -0.19252 6.30868 10.0844 C 0.70053 5.69678 10.94212 C 1.88708 5.15464 10.43877 C 2.16434 5.23429 9.07182 C 1.26184 5.84587 8.22175 C 0.18383 9.63512 2.80447 C 1.21703 9.19172 1.98564 C 1.30662 9.65183 0.68495 C 0.40064 10.54787 0.14902 C -0.63153 11.00141 0.95825 C -0.71779 10.53923 2.25586 H 4.02812 12.28219 5.03855 H 0.07114 12.80043 3.89793 H 1.02636 7.88075 5.32289 H -2.08411 8.96073 4.11791 H -2.72742 7.22247 8.97352 H -1.09634 6.74157 10.48948 H 0.4915 5.64128 12.00048 H 3.08183 4.81554 8.68463 H 1.46934 5.90285 7.16364 H 1.9442 8.49604 2.37238 H 0.50776 10.88302 -0.87166 H -1.36438 11.70831 0.59853 H -0.90989 10.82788 5.19837 H 0.19082 9.91383 6.23784 H -0.38944 6.45256 3.71521 H -2.15665 6.49861 3.62112 H -1.18403 7.37847 2.43593 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900718 8.092295 6.695090 2 9 0 -1.721950 11.017697 3.033571 3 9 0 2.311697 9.208302 -0.085580 4 8 0 1.182240 8.320716 4.471590 5 7 0 1.081365 11.279535 4.988732 6 7 0 2.355785 11.068399 5.374955 7 7 0 2.181657 13.006248 4.224096 8 7 0 -0.474761 7.323541 6.509803 9 7 0 3.565049 4.010532 12.040686 10 6 0 2.971497 12.130641 4.894060 11 6 0 0.999542 12.431918 4.301588 12 6 0 0.044961 10.310212 5.235655 13 6 0 0.064278 9.133268 4.230942 14 6 0 -1.252575 8.310128 4.388824 15 6 0 -1.247064 7.079938 3.480813 16 6 0 -1.420925 7.886507 5.817130 17 6 0 -2.169435 7.369973 8.065336 18 6 0 -0.874232 7.027265 7.792961 19 6 0 2.814055 4.523567 11.322371 20 6 0 0.071306 6.388392 8.713534 21 6 0 -0.192518 6.308678 10.084396 22 6 0 0.700527 5.696775 10.942118 23 6 0 1.887078 5.154641 10.438772 24 6 0 2.164341 5.234291 9.071819 25 6 0 1.261838 5.845869 8.221745 26 6 0 0.183834 9.635116 2.804465 27 6 0 1.217026 9.191716 1.985637 28 6 0 1.306621 9.651826 0.684951 29 6 0 0.400643 10.547868 0.149016 30 6 0 -0.631534 11.001408 0.958250 31 6 0 -0.717790 10.539228 2.255861 32 1 0 4.028119 12.282185 5.038552 33 1 0 0.071139 12.800431 3.897928 34 1 0 1.026361 7.880751 5.322888 35 1 0 -2.084111 8.960730 4.117915 36 1 0 -2.727424 7.222470 8.973523 37 1 0 -1.096335 6.741568 10.489481 38 1 0 0.491497 5.641277 12.000480 39 1 0 3.081829 4.815544 8.684630 40 1 0 1.469342 5.902853 7.163645 41 1 0 1.944202 8.496037 2.372376 42 1 0 0.507756 10.883019 -0.871658 43 1 0 -1.364383 11.708312 0.598533 44 1 0 -0.909890 10.827882 5.198374 45 1 0 0.190822 9.913825 6.237839 46 1 0 -0.389441 6.452564 3.715212 47 1 0 -2.156651 6.498605 3.621115 48 1 0 -1.184028 7.378469 2.435934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832618 0.000000 3 F 8.625093 5.410483 0.000000 4 O 4.654748 4.216150 4.778209 0.000000 5 N 5.378396 3.427796 5.617149 3.005365 0.000000 6 N 6.183104 4.702401 5.768825 3.121384 1.348293 7 N 7.488877 4.539805 5.745834 4.797322 2.185600 8 N 2.551584 5.223644 7.403766 2.809684 4.514983 9 N 9.329648 12.576996 13.252699 9.030320 10.427710 10 C 7.350841 5.169962 5.811387 4.230301 2.075077 11 C 6.306600 3.318796 5.600062 4.118769 1.344191 12 C 3.965619 2.910616 5.887940 2.415635 1.440379 13 C 3.993351 2.859262 4.867123 1.402851 2.493025 14 C 2.843007 3.063977 5.790600 2.436244 3.824205 15 C 3.753800 3.991427 5.469358 2.902187 5.033092 16 C 1.732902 4.200377 7.107854 2.962344 4.296549 17 C 1.712921 6.230954 9.481425 5.005262 5.942884 18 C 2.538948 6.268490 8.773738 4.115045 5.456176 19 C 8.173505 11.465307 12.342627 8.000898 9.421269 20 C 3.976220 7.543753 9.507663 4.791883 6.230381 21 C 4.690739 8.615576 10.867719 6.118974 7.231735 22 C 6.061743 9.834924 11.684897 6.998918 8.170376 23 C 6.750404 10.111257 11.286029 6.791766 8.238109 24 C 6.282663 9.220167 9.983608 5.626069 7.374918 25 C 4.970310 7.909990 9.023293 4.493870 6.325320 26 C 5.199204 2.365593 3.614185 2.346011 2.877620 27 C 6.351653 3.615239 2.342759 2.634353 3.660051 28 C 7.500374 4.068644 1.341868 4.015714 4.606811 29 C 7.731747 3.612035 2.345549 4.925012 4.941818 30 C 6.820811 2.344404 3.601030 4.776970 4.388184 31 C 5.519004 1.357241 4.053579 3.666247 3.354638 32 H 8.264870 6.219499 6.217040 4.910571 3.113061 33 H 6.230778 2.672157 5.813074 4.650965 2.126860 34 H 4.165290 4.757585 5.715418 0.970863 3.415614 35 H 2.839517 2.353312 6.087182 3.347201 4.019380 36 H 2.444971 7.120236 10.554791 6.062922 6.844356 37 H 4.413351 8.617846 11.381185 6.625755 7.456122 38 H 6.757350 10.686940 12.732228 8.021266 9.016790 39 H 7.105367 9.668374 9.839005 5.800377 7.710039 40 H 4.910257 7.307769 8.011668 3.629828 5.812872 41 H 6.505545 4.498513 2.585328 2.240094 3.916333 42 H 8.755656 4.498949 2.583950 5.964111 5.901731 43 H 7.252855 2.556211 4.497958 5.741225 5.043747 44 H 3.699593 2.319880 6.397017 3.345311 2.052568 45 H 3.617274 3.891602 6.706825 2.576925 2.053898 46 H 4.227872 4.804233 5.416296 2.555833 5.204303 47 H 3.541582 4.577812 6.406885 3.897639 5.934005 48 H 4.647255 3.726998 4.682565 3.260514 5.183348 6 7 8 9 10 6 N 0.000000 7 N 2.260543 0.000000 8 N 4.829475 6.676389 0.000000 9 N 9.783035 11.997323 7.608335 0.000000 10 C 1.318605 1.356240 6.131519 10.833408 0.000000 11 C 2.202430 1.316532 5.757195 11.721570 2.080961 12 C 2.436013 3.585712 3.288429 9.918943 3.463418 13 C 3.210063 4.413991 2.959541 9.974464 4.227989 14 C 4.647663 5.820191 2.465137 10.012343 5.717899 15 C 5.698782 6.886926 3.135375 10.288300 6.730760 16 C 4.958174 6.459729 1.300751 8.866553 6.177225 17 C 6.433826 8.090409 2.300817 7.744260 7.690912 18 C 5.710563 7.604176 1.376173 6.844784 7.016958 19 C 8.855314 11.078868 6.466605 1.158954 9.960700 20 C 6.186067 8.270711 2.455427 5.378699 7.481505 21 C 7.164330 9.210715 3.726570 4.819529 8.416997 22 C 7.911228 10.037627 4.865500 3.500822 9.117617 23 C 7.799645 10.017819 5.071411 2.586639 8.976880 24 C 6.909433 9.159915 4.230101 3.503390 8.103383 25 C 6.047789 8.252169 2.851322 4.822609 7.314013 26 C 3.657744 4.167875 4.416634 11.330328 4.285454 27 C 4.038092 4.526794 5.178832 11.552571 4.491589 28 C 5.010345 4.954128 6.520976 12.879341 5.160711 29 C 5.603925 5.081527 7.184861 13.934204 5.624047 30 C 5.332527 4.753859 6.661158 13.758781 5.454136 31 C 4.410854 4.285666 5.338139 12.518362 4.806613 32 H 2.093596 2.144068 6.857744 10.847330 1.077169 33 H 3.225082 2.145468 6.092308 12.480955 3.138945 34 H 3.454154 5.367753 1.993143 8.157962 4.693507 35 H 5.072977 5.879989 3.315347 10.917315 6.017467 36 H 7.319828 8.950320 3.339854 7.701899 8.556276 37 H 7.536377 9.447036 4.069752 5.620791 8.769156 38 H 8.765090 10.843043 5.823332 3.479607 9.937980 39 H 7.111911 9.369862 4.865106 3.484919 8.239614 40 H 5.537875 7.720529 2.495075 5.635459 6.796531 41 H 3.975164 4.881317 4.934008 10.780683 4.541428 42 H 6.516882 5.768601 8.253556 14.943452 6.392971 43 H 6.087967 5.234859 7.413552 14.645067 6.117987 44 H 3.279278 3.905401 3.766907 10.645120 4.105478 45 H 2.600899 4.193050 2.688222 8.939089 3.801601 46 H 5.621116 7.058348 2.928416 9.534937 6.702697 47 H 6.657406 7.844356 3.442934 10.479386 7.722572 48 H 5.897771 6.796856 4.135515 11.231562 6.774504 11 12 13 14 15 11 C 0.000000 12 C 2.507059 0.000000 13 C 3.429402 1.547585 0.000000 14 C 4.697743 2.530031 1.560957 0.000000 15 C 5.862133 3.896597 2.549211 1.529013 0.000000 16 C 5.368081 2.891588 2.505241 1.499285 2.477732 17 C 7.059143 4.642806 4.775067 3.904006 4.685375 18 C 6.701566 4.261745 4.243115 3.657462 4.328556 19 C 10.729672 8.843147 8.893761 8.885359 9.193354 20 C 7.539967 5.241852 5.256237 4.914148 5.440377 21 C 8.506230 6.291181 6.504397 6.129361 6.731584 22 C 9.462991 7.367312 7.566649 7.320511 7.834368 23 C 9.560937 7.552863 7.595342 7.511084 7.870375 24 C 8.713076 6.706184 6.560974 6.562509 6.804663 25 C 7.668929 5.507076 5.307320 5.204434 5.503994 26 C 3.275494 2.526999 1.516899 2.515762 3.005636 27 C 3.988714 3.631444 2.524607 3.556885 3.573080 28 C 4.572010 4.768036 3.792937 4.697692 4.577418 29 C 4.599150 5.104595 4.333169 5.071152 5.083537 30 C 3.985559 4.385384 3.832051 4.404261 4.703204 31 C 3.273607 3.084382 2.547410 3.131200 3.707739 32 H 3.120547 4.448941 5.126397 6.639662 7.570831 33 H 1.077346 2.826905 3.682259 4.707018 5.885209 34 H 4.664429 2.621648 1.920091 2.500078 3.033645 35 H 4.646698 2.757425 2.158268 1.090012 2.154977 36 H 7.928152 5.584973 5.825532 4.937372 5.690487 37 H 8.663879 6.452942 6.799747 6.301016 7.018450 38 H 10.278320 8.231719 8.528906 8.252385 8.813459 39 H 9.030843 7.163056 6.898093 7.032292 7.137682 40 H 7.144282 5.017053 4.583725 4.572028 4.725213 41 H 4.483905 3.885449 2.719273 3.784179 3.663079 42 H 5.422492 6.151549 5.412470 6.114835 6.040432 43 H 4.452456 5.044188 4.676144 5.091803 5.453728 44 H 2.650111 1.086790 2.180973 2.666813 4.136519 45 H 3.277787 1.087553 2.157062 2.841495 4.207092 46 H 6.166505 4.169161 2.767311 2.156223 1.088144 47 H 6.754909 4.688516 3.499409 2.165259 1.088568 48 H 5.812572 4.236032 2.803505 2.164825 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425181 0.000000 18 C 2.222854 1.367182 0.000000 19 C 7.717001 6.598900 5.685833 0.000000 20 C 3.586120 2.530728 1.466170 4.219748 0.000000 21 C 4.712546 3.018468 2.496352 3.709270 1.398292 22 C 5.963303 4.394559 3.763942 2.447041 2.416783 23 C 6.305993 5.195786 4.258153 1.427686 2.792063 24 C 5.520995 4.935156 3.752754 2.447905 2.416839 25 C 4.140482 3.757791 2.478376 3.711030 1.397696 26 C 3.835236 6.192375 5.727607 10.276221 6.743217 27 C 4.831428 7.193720 6.540888 10.560148 7.378069 28 C 6.074135 8.471122 7.884684 11.904877 8.754093 29 C 6.521385 8.909121 8.511748 12.921324 9.526840 30 C 5.825329 8.127923 7.909867 12.698406 9.050875 31 C 4.495994 6.775061 6.558798 11.439568 7.717101 32 H 7.044164 8.467640 7.696363 10.057658 7.993664 33 H 5.482357 7.202592 7.028119 11.452180 8.018997 34 H 2.496701 4.242055 3.231401 7.103544 3.825669 35 H 2.116861 4.256750 4.325281 9.776739 5.690559 36 H 3.480043 1.076063 2.205936 6.596147 2.931923 37 H 4.821525 2.724503 2.720693 4.572131 2.154555 38 H 6.850710 5.055127 4.635665 2.665217 3.396874 39 H 6.158585 5.872342 4.619221 2.667327 3.396754 40 H 3.755214 4.025691 2.674449 4.583196 2.142991 41 H 4.854064 7.113355 6.283598 9.830543 6.939754 42 H 7.578838 9.968887 9.583963 13.944748 10.595663 43 H 6.468628 8.673087 8.597223 13.567631 9.808975 44 H 3.048885 4.665089 4.601939 9.545444 5.747014 45 H 2.623879 3.921956 3.447459 7.860579 4.309528 46 H 2.745580 4.788903 4.146485 8.476573 5.019923 47 H 2.700009 4.528857 4.396405 9.376462 5.559557 48 H 3.427347 5.715004 5.377458 10.154009 6.477992 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404600 1.398274 0.000000 24 C 2.781080 2.419641 1.397061 0.000000 25 C 2.408072 2.781677 2.404980 1.382449 0.000000 26 C 8.012754 9.055324 9.014341 7.910082 6.698314 27 C 8.711407 9.628081 9.391615 8.171450 7.077128 28 C 10.088291 11.009962 10.756330 9.517870 8.443375 29 C 10.818241 11.836980 11.712193 10.533810 9.381866 30 C 10.271368 11.383810 11.419649 10.339563 9.106196 31 C 8.914002 10.045498 10.136032 9.105291 7.844636 32 H 8.885781 9.449475 9.195016 8.331490 7.694881 33 H 8.971330 10.023905 10.224401 9.401974 8.275209 34 H 5.160333 6.037521 5.860442 4.727921 3.549587 35 H 6.797823 8.060853 8.379134 7.515109 6.143220 36 H 2.914585 4.237211 5.264646 5.281277 4.286538 37 H 1.080913 2.127248 3.379595 3.861820 3.392032 38 H 2.141186 1.080233 2.150208 3.397219 3.861881 39 H 3.861365 3.397561 2.149286 1.080300 2.142008 40 H 3.384857 3.861399 3.385378 2.138019 1.079760 41 H 8.296105 9.100718 8.731262 7.454528 6.457873 42 H 11.893280 12.903472 12.753144 11.555308 10.422644 43 H 10.977746 12.140518 12.261848 11.232160 9.968883 44 H 6.694105 7.868437 8.214041 7.466106 6.219134 45 H 5.285833 6.338261 6.570765 5.815863 4.650938 46 H 6.373852 7.347613 7.216190 6.057989 4.837731 47 H 6.757802 7.899587 8.039803 7.069628 5.768702 48 H 7.786303 8.873264 8.855649 7.735893 6.465813 26 27 28 29 30 26 C 0.000000 27 C 1.390888 0.000000 28 C 2.398597 1.382575 0.000000 29 C 2.816298 2.424625 1.382358 0.000000 30 C 2.437230 2.783466 2.377501 1.387785 0.000000 31 C 1.389716 2.373251 2.711730 2.385322 1.380161 32 H 5.174616 5.174315 5.768811 6.330403 6.324683 33 H 3.350758 4.241785 4.665121 4.385995 3.517377 34 H 3.182782 3.590575 4.972496 5.854399 5.615797 35 H 2.706201 3.936683 4.874415 4.944206 4.032100 36 H 7.235576 8.262395 9.532876 9.935542 9.105917 37 H 8.310892 9.147143 10.505837 11.119986 10.450198 38 H 10.030558 10.650309 12.032877 12.827318 12.325707 39 H 8.136522 8.216135 9.515033 10.625677 10.571231 40 H 5.880882 6.139385 7.486972 8.480761 8.301558 41 H 2.140817 1.078110 2.142373 3.396456 3.861483 42 H 3.895647 3.395247 2.139405 1.079618 2.158833 43 H 3.400184 3.862769 3.372071 2.159633 1.079897 44 H 2.889589 4.185987 5.164012 5.224167 4.252793 45 H 3.444675 4.433481 5.669940 6.125341 5.452813 46 H 3.359575 3.615953 4.721693 5.487577 5.324606 47 H 3.997810 4.616203 5.527939 5.915383 5.449043 48 H 2.664454 3.042317 3.799661 4.217377 3.951517 31 32 33 34 35 31 C 0.000000 32 H 5.771042 0.000000 33 H 2.903762 4.150577 0.000000 34 H 4.417716 5.335168 5.210203 0.000000 35 H 2.797451 7.017050 4.408719 3.506187 0.000000 36 H 7.756706 9.312469 8.044083 5.277440 5.197339 37 H 9.075132 9.309731 9.028920 5.700637 6.818888 38 H 10.973144 10.250746 10.820422 7.063396 8.932377 39 H 9.408865 8.363018 9.784436 4.992169 8.045147 40 H 7.096891 7.194389 7.758638 2.738010 5.590538 41 H 3.357738 5.078004 4.935938 3.150640 4.414765 42 H 3.376615 7.020057 5.159075 6.903258 5.942122 43 H 2.128750 7.008721 3.760247 6.533407 4.522529 44 H 2.962871 5.150192 2.558227 3.528477 2.456103 45 H 4.131931 4.666076 3.717795 2.380893 3.252351 46 H 4.351820 7.433071 6.367176 2.574653 3.053682 47 H 4.501208 8.585471 6.689745 3.864961 2.512794 48 H 3.200032 7.614889 5.754176 3.670505 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.278124 0.000000 38 H 4.692983 2.452543 0.000000 39 H 6.294773 4.942075 4.287950 0.000000 40 H 4.757089 4.283378 4.941617 2.468957 0.000000 41 H 8.186648 8.843666 10.146940 7.394915 5.468670 42 H 10.990614 12.198369 13.898491 11.608736 9.502252 43 H 9.597975 11.071190 13.048280 11.517987 9.210540 44 H 5.527583 6.687940 8.667953 8.014737 5.811966 45 H 4.821153 5.458612 7.180049 6.351156 4.310409 46 H 5.805924 6.817180 8.371374 6.278906 3.955875 47 H 5.431209 6.953974 8.829579 7.477536 5.104142 48 H 6.719113 8.079168 9.864368 7.988262 5.618636 41 42 43 44 45 41 H 0.000000 42 H 4.276075 0.000000 43 H 4.940847 2.519419 0.000000 44 H 4.644309 6.233622 4.705344 0.000000 45 H 4.475072 7.182251 6.118874 1.768489 0.000000 46 H 3.380071 6.439974 6.187656 4.649091 4.322115 47 H 4.729279 6.819616 6.074927 4.773342 4.901184 48 H 3.322472 5.107266 4.707028 4.427717 4.772078 46 47 48 46 H 0.000000 47 H 1.770312 0.000000 48 H 1.767829 1.767713 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): 0.2392641 0.0703517 0.0656629 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 3133.8679015993 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. Nuclear repulsion after empirical dispersion term = 3133.8280729725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.93D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2997 2893. Error on total polarization charges = 0.01301 SCF Done: E(RPW6B95D3) = -1797.96449480 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0028 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 0.12748393D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2997 2893. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 9 New state 6 was old state 5 New state 8 was old state 18 New state 9 was old state 15 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6 Iteration 8 Dimension 142 NMult 136 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 -1.8123 1.2003 -1.5419 7.1026 0.7349 2 -0.0641 -0.2973 0.8116 0.7511 0.0856 3 -0.2238 0.3006 -0.4890 0.3796 0.0451 4 0.0545 -0.4608 0.7210 0.7352 0.0887 5 -0.2589 0.2833 -0.4550 0.3544 0.0435 6 -0.1065 0.2834 -0.5560 0.4008 0.0506 7 -0.0633 -0.1098 0.3501 0.1386 0.0182 8 -0.1511 0.2357 -0.0645 0.0825 0.0109 9 0.5820 -0.4012 0.4157 0.6725 0.0892 10 -0.0784 0.1329 0.1281 0.0402 0.0054 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2845 -0.1882 0.2416 0.1748 0.7507 2 0.0119 0.0516 -0.1404 0.0225 0.0879 3 0.0402 -0.0542 0.0885 0.0124 0.0463 4 -0.0083 0.0845 -0.1332 0.0250 0.0920 5 0.0483 -0.0528 0.0849 0.0123 0.0446 6 0.0208 -0.0553 0.1084 0.0152 0.0537 7 0.0128 0.0219 -0.0696 0.0055 0.0186 8 0.0308 -0.0450 0.0137 0.0032 0.0107 9 -0.1165 0.0820 -0.0833 0.0272 0.0913 10 0.0157 -0.0274 -0.0265 0.0017 0.0056 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.9541 4.5521 -3.3878 2 -2.7837 -0.5454 -0.3868 3 1.9132 0.7848 -0.4805 4 -3.2947 -1.1254 -0.2166 5 1.8215 0.8502 -0.5937 6 2.0170 -0.2293 -0.5533 7 -0.9048 -0.0305 0.1703 8 1.2164 0.8705 -0.1123 9 -2.5793 -2.2331 1.1290 10 -0.0524 0.5442 -0.1760 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0454 -4.5731 8.1002 3.2301 5.1027 -0.2808 2 -0.3170 1.5002 -3.5399 0.3875 0.0082 -1.2763 3 0.1643 -1.4819 2.2267 0.3549 0.7715 0.4928 4 -0.7561 2.4324 -2.1878 0.3920 -0.3547 -1.0568 5 0.0806 -1.3719 2.6216 0.4472 0.9771 0.2346 6 0.0421 -2.0629 0.8110 0.6019 -0.1443 2.0555 7 0.0538 0.6316 -1.9951 0.3384 0.0566 -0.6650 8 0.1823 -1.2176 0.0407 0.2525 0.7237 -0.3636 9 -0.4807 1.9266 -2.2844 -1.1302 -2.1419 0.3492 10 -0.0701 -0.8852 -0.7875 0.1661 0.1704 -0.6595 <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 1 149.2865 33.9300 -98.7695 28.1490 89.69 2 -59.2681 124.9075 -94.4583 -9.6063 90.93 3 -23.4847 45.0686 -54.2347 -10.8836 92.00 4 -172.9338 229.4064 -207.9453 -50.4909 94.03 5 -11.0347 20.9547 -38.0936 -9.3912 91.81 6 18.6177 -75.4773 37.0523 -6.6024 91.17 7 -67.0622 -15.1152 -4.4938 -28.8904 110.69 8 -8.3834 38.0753 -41.1378 -3.8153 92.18 9 -13.1201 127.5210 -30.7005 27.9001 87.72 10 -17.5483 -3.6567 -17.7030 -12.9693 117.86 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 7630.6653 -3864.0057 -3694.0036 24.2187 2 -126.2609 -114.6701 221.9802 -6.3170 3 302.7966 -166.8226 -166.1602 -10.0620 4 127.0374 -366.7091 110.4547 -43.0723 5 333.5483 -170.3175 -191.0501 -9.2731 6 151.8393 45.9426 -217.5673 -6.5951 7 -40.5160 -2.3669 -42.1559 -28.3463 8 129.9543 -145.1074 -5.1250 -6.7594 9 1061.5004 -633.6352 -331.8597 32.0018 10 -2.9055 -51.1586 15.9516 -12.7042 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5156 -0.2259 -0.3726 1.1141 0.7427 2 -0.0008 -0.0153 -0.1140 0.1301 0.0867 3 -0.0090 -0.0163 -0.0433 0.0685 0.0457 4 -0.0005 -0.0389 -0.0960 0.1354 0.0903 5 -0.0125 -0.0149 -0.0386 0.0661 0.0440 6 -0.0022 -0.0157 -0.0603 0.0782 0.0521 7 -0.0008 -0.0024 -0.0244 0.0276 0.0184 8 -0.0047 -0.0106 -0.0009 0.0161 0.0108 9 -0.0678 -0.0329 -0.0346 0.1353 0.0902 10 -0.0012 -0.0036 -0.0034 0.0083 0.0055 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2230 eV 293.59 nm f=0.7349 =0.000 113 -> 114 0.69832 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.80930236 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 4.6507 eV 266.59 nm f=0.0856 =0.000 109 -> 114 0.37430 113 -> 115 0.53933 113 -> 116 -0.13770 113 -> 117 -0.17130 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8473 eV 255.78 nm f=0.0451 =0.000 111 -> 114 0.10839 112 -> 114 0.68010 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9224 eV 251.88 nm f=0.0887 =0.000 109 -> 114 -0.39520 113 -> 115 0.41842 113 -> 116 0.10324 113 -> 117 0.32876 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0095 eV 247.50 nm f=0.0435 =0.000 111 -> 114 0.67791 112 -> 114 -0.12273 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1522 eV 240.64 nm f=0.0506 =0.000 110 -> 118 0.22663 110 -> 120 0.10971 112 -> 115 0.29936 112 -> 116 0.52616 112 -> 117 -0.11180 113 -> 116 -0.13976 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3523 eV 231.65 nm f=0.0182 =0.000 103 -> 114 0.14990 105 -> 114 0.37936 105 -> 115 0.22241 106 -> 114 0.14347 110 -> 114 0.35352 111 -> 114 0.11140 111 -> 115 -0.10589 112 -> 115 -0.14148 113 -> 119 0.14189 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3809 eV 230.41 nm f=0.0109 =0.000 110 -> 114 -0.22018 113 -> 116 -0.11179 113 -> 117 0.22170 113 -> 119 0.51705 113 -> 120 0.15010 113 -> 122 -0.15798 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4129 eV 229.06 nm f=0.0892 =0.000 103 -> 114 -0.10358 105 -> 114 -0.30970 105 -> 115 -0.14522 106 -> 114 0.13002 107 -> 114 0.17336 109 -> 114 -0.14168 110 -> 114 0.43156 113 -> 116 -0.13849 113 -> 117 -0.13164 113 -> 119 0.20117 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4758 eV 226.42 nm f=0.0054 =0.000 105 -> 114 0.16537 110 -> 114 0.17688 111 -> 115 0.20897 112 -> 115 0.50798 112 -> 116 -0.18383 112 -> 117 0.14366 113 -> 116 0.18401 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.28577 -24.90461 -24.89199 -19.30327 -14.55423 Alpha occ. eigenvalues -- -14.48960 -14.48878 -14.46927 -14.45688 -10.39876 Alpha occ. eigenvalues -- -10.39411 -10.39186 -10.38884 -10.36298 -10.36123 Alpha occ. eigenvalues -- -10.35300 -10.35231 -10.34842 -10.34317 -10.34107 Alpha occ. eigenvalues -- -10.34054 -10.33744 -10.33464 -10.33017 -10.32906 Alpha occ. eigenvalues -- -10.32440 -10.32420 -10.32143 -10.32063 -10.31740 Alpha occ. eigenvalues -- -10.29631 -8.09950 -6.03517 -6.03179 -6.02937 Alpha occ. eigenvalues -- -1.28877 -1.27954 -1.12163 -1.08511 -1.02709 Alpha occ. eigenvalues -- -0.95061 -0.94388 -0.92066 -0.91973 -0.88308 Alpha occ. eigenvalues -- -0.86572 -0.85267 -0.83902 -0.81555 -0.80498 Alpha occ. eigenvalues -- -0.79588 -0.77714 -0.76905 -0.70992 -0.69694 Alpha occ. eigenvalues -- -0.68194 -0.67180 -0.66370 -0.65730 -0.64244 Alpha occ. eigenvalues -- -0.62784 -0.62644 -0.59684 -0.59508 -0.58182 Alpha occ. eigenvalues -- -0.57450 -0.56985 -0.55683 -0.55300 -0.53313 Alpha occ. eigenvalues -- -0.52403 -0.51996 -0.51170 -0.50634 -0.50380 Alpha occ. eigenvalues -- -0.49307 -0.49061 -0.48192 -0.48020 -0.47357 Alpha occ. eigenvalues -- -0.46734 -0.46601 -0.46137 -0.45855 -0.45374 Alpha occ. eigenvalues -- -0.44213 -0.43839 -0.43604 -0.43281 -0.42161 Alpha occ. eigenvalues -- -0.41453 -0.40754 -0.40690 -0.39869 -0.39547 Alpha occ. eigenvalues -- -0.39125 -0.39079 -0.38151 -0.37889 -0.37275 Alpha occ. eigenvalues -- -0.36181 -0.35972 -0.33171 -0.33004 -0.31803 Alpha occ. eigenvalues -- -0.31651 -0.31048 -0.30728 -0.29997 -0.29444 Alpha occ. eigenvalues -- -0.28250 -0.27240 -0.25925 Alpha virt. eigenvalues -- -0.07585 -0.04719 -0.03400 -0.02798 -0.01656 Alpha virt. eigenvalues -- -0.01473 -0.01151 -0.00192 0.00150 0.00345 Alpha virt. eigenvalues -- 0.00658 0.01181 0.01344 0.01665 0.02255 Alpha virt. eigenvalues -- 0.02404 0.02547 0.02655 0.02787 0.02953 Alpha virt. eigenvalues -- 0.03507 0.03653 0.04309 0.04588 0.04764 Alpha virt. eigenvalues -- 0.05098 0.05423 0.05549 0.05801 0.06298 Alpha virt. eigenvalues -- 0.06357 0.06794 0.06991 0.07673 0.07685 Alpha virt. eigenvalues -- 0.07957 0.08086 0.08609 0.08832 0.08934 Alpha virt. eigenvalues -- 0.09228 0.09331 0.09863 0.10265 0.10499 Alpha virt. eigenvalues -- 0.10687 0.10814 0.10923 0.11001 0.11235 Alpha virt. eigenvalues -- 0.11485 0.11865 0.12100 0.12214 0.12389 Alpha virt. eigenvalues -- 0.12609 0.12769 0.12922 0.13041 0.13242 Alpha virt. eigenvalues -- 0.13345 0.13485 0.13744 0.13955 0.14209 Alpha virt. eigenvalues -- 0.14266 0.14544 0.14676 0.14843 0.15016 Alpha virt. eigenvalues -- 0.15169 0.15504 0.15720 0.15809 0.16017 Alpha virt. eigenvalues -- 0.16301 0.16437 0.16680 0.17027 0.17158 Alpha virt. eigenvalues -- 0.17385 0.17623 0.17759 0.17814 0.18003 Alpha virt. eigenvalues -- 0.18286 0.18433 0.18683 0.18881 0.19096 Alpha virt. eigenvalues -- 0.19364 0.19488 0.19786 0.20148 0.20325 Alpha virt. eigenvalues -- 0.20628 0.20878 0.20984 0.21324 0.21568 Alpha virt. eigenvalues -- 0.21720 0.22278 0.22680 0.22775 0.23078 Alpha virt. eigenvalues -- 0.23224 0.23480 0.23793 0.24064 0.24204 Alpha virt. eigenvalues -- 0.24367 0.24497 0.24749 0.24909 0.25202 Alpha virt. eigenvalues -- 0.25356 0.25724 0.25997 0.26215 0.26417 Alpha virt. eigenvalues -- 0.26616 0.26747 0.26755 0.27045 0.27086 Alpha virt. eigenvalues -- 0.27308 0.27549 0.27726 0.28000 0.28231 Alpha virt. eigenvalues -- 0.28366 0.28551 0.28841 0.29082 0.29232 Alpha virt. eigenvalues -- 0.29406 0.29534 0.29842 0.30235 0.30634 Alpha virt. eigenvalues -- 0.30754 0.31072 0.31145 0.31257 0.31398 Alpha virt. eigenvalues -- 0.31655 0.31759 0.32053 0.32376 0.32758 Alpha virt. eigenvalues -- 0.33015 0.33227 0.33698 0.33858 0.34290 Alpha virt. eigenvalues -- 0.34477 0.34593 0.35214 0.35474 0.35692 Alpha virt. eigenvalues -- 0.35932 0.36111 0.36376 0.36787 0.37239 Alpha virt. eigenvalues -- 0.37583 0.37943 0.38135 0.38577 0.38733 Alpha virt. eigenvalues -- 0.38864 0.39265 0.39505 0.39851 0.40333 Alpha virt. eigenvalues -- 0.40584 0.41131 0.41345 0.41456 0.41685 Alpha virt. eigenvalues -- 0.41848 0.42225 0.42415 0.42863 0.42927 Alpha virt. eigenvalues -- 0.43403 0.44280 0.44649 0.44992 0.45018 Alpha virt. eigenvalues -- 0.45261 0.45660 0.45790 0.46084 0.46491 Alpha virt. eigenvalues -- 0.46852 0.47174 0.47414 0.47832 0.48208 Alpha virt. eigenvalues -- 0.48632 0.48895 0.49073 0.49145 0.49345 Alpha virt. eigenvalues -- 0.50042 0.50187 0.50402 0.50799 0.51347 Alpha virt. eigenvalues -- 0.51556 0.51727 0.52024 0.52275 0.53073 Alpha virt. eigenvalues -- 0.53128 0.53373 0.54154 0.54569 0.54759 Alpha virt. eigenvalues -- 0.55481 0.55807 0.56292 0.56432 0.56640 Alpha virt. eigenvalues -- 0.56759 0.57511 0.58082 0.58360 0.58730 Alpha virt. eigenvalues -- 0.59278 0.59447 0.59772 0.60122 0.60547 Alpha virt. eigenvalues -- 0.60630 0.61108 0.61429 0.61678 0.61771 Alpha virt. eigenvalues -- 0.62318 0.62480 0.62978 0.63189 0.63420 Alpha virt. eigenvalues -- 0.63685 0.64221 0.64380 0.64665 0.65239 Alpha virt. eigenvalues -- 0.65773 0.66054 0.66295 0.66538 0.66610 Alpha virt. eigenvalues -- 0.66993 0.67467 0.67862 0.68091 0.68561 Alpha virt. eigenvalues -- 0.68929 0.69409 0.69557 0.69698 0.70152 Alpha virt. eigenvalues -- 0.70605 0.70754 0.70905 0.71630 0.71832 Alpha virt. eigenvalues -- 0.72169 0.72436 0.72774 0.73556 0.73676 Alpha virt. eigenvalues -- 0.73981 0.74202 0.74472 0.74616 0.74935 Alpha virt. eigenvalues -- 0.75198 0.75656 0.75959 0.76216 0.76680 Alpha virt. eigenvalues -- 0.77031 0.77149 0.77469 0.77988 0.78047 Alpha virt. eigenvalues -- 0.78428 0.78550 0.79177 0.79455 0.79659 Alpha virt. eigenvalues -- 0.80276 0.80599 0.80954 0.81257 0.81606 Alpha virt. eigenvalues -- 0.82006 0.82286 0.82675 0.82921 0.83154 Alpha virt. eigenvalues -- 0.83529 0.83970 0.84198 0.84629 0.84743 Alpha virt. eigenvalues -- 0.84997 0.85186 0.85937 0.86463 0.87285 Alpha virt. eigenvalues -- 0.87535 0.87690 0.87992 0.88318 0.88677 Alpha virt. eigenvalues -- 0.88913 0.89271 0.89665 0.89840 0.90055 Alpha virt. eigenvalues -- 0.90395 0.90540 0.90907 0.91143 0.91429 Alpha virt. eigenvalues -- 0.91971 0.92045 0.92169 0.93093 0.93280 Alpha virt. eigenvalues -- 0.93681 0.93979 0.94117 0.94749 0.94947 Alpha virt. eigenvalues -- 0.95444 0.95643 0.95725 0.96420 0.96628 Alpha virt. eigenvalues -- 0.96832 0.97625 0.97831 0.97948 0.98483 Alpha virt. eigenvalues -- 0.98730 0.99778 1.00026 1.00153 1.00336 Alpha virt. eigenvalues -- 1.00612 1.01264 1.01585 1.02100 1.02608 Alpha virt. eigenvalues -- 1.03053 1.03571 1.03867 1.04031 1.04482 Alpha virt. eigenvalues -- 1.05060 1.05239 1.05471 1.05967 1.06056 Alpha virt. eigenvalues -- 1.07131 1.07299 1.07758 1.08721 1.08831 Alpha virt. eigenvalues -- 1.09814 1.10325 1.10607 1.10970 1.11339 Alpha virt. eigenvalues -- 1.11715 1.12199 1.13065 1.13358 1.13681 Alpha virt. eigenvalues -- 1.13958 1.14576 1.14736 1.15634 1.16674 Alpha virt. eigenvalues -- 1.17030 1.17657 1.18007 1.18335 1.19088 Alpha virt. eigenvalues -- 1.19437 1.20405 1.20454 1.20590 1.21082 Alpha virt. eigenvalues -- 1.21550 1.22278 1.22425 1.22725 1.23258 Alpha virt. eigenvalues -- 1.24125 1.24559 1.24884 1.25067 1.26110 Alpha virt. eigenvalues -- 1.27298 1.27353 1.28122 1.28276 1.28817 Alpha virt. eigenvalues -- 1.29631 1.29914 1.30962 1.31144 1.31913 Alpha virt. eigenvalues -- 1.32231 1.33144 1.33364 1.33867 1.34777 Alpha virt. eigenvalues -- 1.35125 1.35441 1.35687 1.35842 1.36719 Alpha virt. eigenvalues -- 1.37321 1.38424 1.38577 1.39790 1.40491 Alpha virt. eigenvalues -- 1.41182 1.41353 1.42061 1.42539 1.43101 Alpha virt. eigenvalues -- 1.43927 1.44031 1.44303 1.44999 1.45148 Alpha virt. eigenvalues -- 1.45434 1.45589 1.46367 1.47448 1.47527 Alpha virt. eigenvalues -- 1.47627 1.48628 1.49287 1.50167 1.51368 Alpha virt. eigenvalues -- 1.51615 1.52290 1.52488 1.53181 1.53597 Alpha virt. eigenvalues -- 1.54079 1.54509 1.54887 1.55569 1.56540 Alpha virt. eigenvalues -- 1.56757 1.58139 1.58225 1.59330 1.60382 Alpha virt. eigenvalues -- 1.61332 1.61561 1.62635 1.63390 1.64264 Alpha virt. eigenvalues -- 1.64968 1.65703 1.66433 1.67430 1.67695 Alpha virt. eigenvalues -- 1.68844 1.69448 1.70263 1.70623 1.71754 Alpha virt. eigenvalues -- 1.72341 1.72672 1.73871 1.74342 1.74971 Alpha virt. eigenvalues -- 1.75820 1.77036 1.77228 1.78391 1.78823 Alpha virt. eigenvalues -- 1.79461 1.80177 1.80439 1.81235 1.82460 Alpha virt. eigenvalues -- 1.83047 1.84351 1.85363 1.86290 1.88302 Alpha virt. eigenvalues -- 1.88572 1.88764 1.89309 1.89790 1.90417 Alpha virt. eigenvalues -- 1.91266 1.92406 1.93387 1.94742 1.96156 Alpha virt. eigenvalues -- 1.96793 1.97472 1.99463 1.99828 2.00557 Alpha virt. eigenvalues -- 2.01062 2.01997 2.03168 2.03668 2.05213 Alpha virt. eigenvalues -- 2.05643 2.06072 2.06279 2.07280 2.08457 Alpha virt. eigenvalues -- 2.08610 2.09606 2.10060 2.10879 2.11566 Alpha virt. eigenvalues -- 2.12355 2.14407 2.15249 2.15634 2.16536 Alpha virt. eigenvalues -- 2.17224 2.17621 2.18934 2.19446 2.20729 Alpha virt. eigenvalues -- 2.22041 2.23921 2.25386 2.25935 2.28187 Alpha virt. eigenvalues -- 2.28244 2.29250 2.30435 2.31365 2.31536 Alpha virt. eigenvalues -- 2.31929 2.35002 2.35429 2.36689 2.37252 Alpha virt. eigenvalues -- 2.39064 2.39652 2.40582 2.41697 2.43131 Alpha virt. eigenvalues -- 2.43209 2.44220 2.45882 2.46257 2.47078 Alpha virt. eigenvalues -- 2.48378 2.49584 2.51330 2.51971 2.53881 Alpha virt. eigenvalues -- 2.54307 2.54989 2.55453 2.56459 2.56994 Alpha virt. eigenvalues -- 2.58173 2.58642 2.60414 2.61092 2.62590 Alpha virt. eigenvalues -- 2.64421 2.65016 2.66360 2.67122 2.68940 Alpha virt. eigenvalues -- 2.69563 2.71013 2.72082 2.75256 2.75672 Alpha virt. eigenvalues -- 2.77587 2.78080 2.79515 2.81744 2.83892 Alpha virt. eigenvalues -- 2.84255 2.85747 2.87472 2.88899 2.89179 Alpha virt. eigenvalues -- 2.89327 2.89932 2.90999 2.91359 2.91823 Alpha virt. eigenvalues -- 2.92913 2.93347 2.93775 2.94269 2.95819 Alpha virt. eigenvalues -- 2.95876 2.96667 2.96856 2.98199 2.99518 Alpha virt. eigenvalues -- 3.00826 3.01946 3.03735 3.04346 3.05266 Alpha virt. eigenvalues -- 3.05984 3.07229 3.07783 3.08730 3.09836 Alpha virt. eigenvalues -- 3.10750 3.11599 3.12973 3.13246 3.14503 Alpha virt. eigenvalues -- 3.14576 3.15068 3.15943 3.17946 3.18087 Alpha virt. eigenvalues -- 3.18976 3.19269 3.21526 3.22226 3.22483 Alpha virt. eigenvalues -- 3.23207 3.24440 3.25161 3.25960 3.26404 Alpha virt. eigenvalues -- 3.27431 3.27979 3.28809 3.30102 3.30861 Alpha virt. eigenvalues -- 3.31315 3.32102 3.32680 3.33466 3.34183 Alpha virt. eigenvalues -- 3.34474 3.35760 3.36036 3.37281 3.37935 Alpha virt. eigenvalues -- 3.38576 3.39005 3.39909 3.40146 3.40333 Alpha virt. eigenvalues -- 3.40950 3.41076 3.41937 3.42402 3.43241 Alpha virt. eigenvalues -- 3.43700 3.44487 3.44938 3.45373 3.46398 Alpha virt. eigenvalues -- 3.46668 3.47238 3.47765 3.48569 3.49089 Alpha virt. eigenvalues -- 3.49938 3.50785 3.50971 3.51324 3.51964 Alpha virt. eigenvalues -- 3.53009 3.53812 3.54140 3.55825 3.56314 Alpha virt. eigenvalues -- 3.56757 3.56975 3.57291 3.57726 3.57952 Alpha virt. eigenvalues -- 3.58316 3.58870 3.59456 3.59842 3.60971 Alpha virt. eigenvalues -- 3.61216 3.61509 3.61911 3.62791 3.62860 Alpha virt. eigenvalues -- 3.63367 3.64308 3.65059 3.65520 3.66115 Alpha virt. eigenvalues -- 3.67233 3.67607 3.68011 3.68555 3.68825 Alpha virt. eigenvalues -- 3.69424 3.70189 3.71164 3.71684 3.71911 Alpha virt. eigenvalues -- 3.72661 3.74204 3.74729 3.74811 3.75511 Alpha virt. eigenvalues -- 3.76133 3.77495 3.77640 3.79259 3.80140 Alpha virt. eigenvalues -- 3.80349 3.81471 3.82383 3.83509 3.83724 Alpha virt. eigenvalues -- 3.84124 3.85460 3.86020 3.86624 3.87544 Alpha virt. eigenvalues -- 3.88800 3.89806 3.90660 3.90815 3.91753 Alpha virt. eigenvalues -- 3.92750 3.94095 3.95117 3.96746 3.98402 Alpha virt. eigenvalues -- 3.99681 4.00209 4.02192 4.02565 4.02931 Alpha virt. eigenvalues -- 4.03589 4.04882 4.05158 4.06205 4.07048 Alpha virt. eigenvalues -- 4.07333 4.08265 4.09344 4.10431 4.10892 Alpha virt. eigenvalues -- 4.12464 4.12596 4.14298 4.15027 4.16644 Alpha virt. eigenvalues -- 4.17071 4.18433 4.19622 4.21174 4.22163 Alpha virt. eigenvalues -- 4.23074 4.24874 4.28180 4.31837 4.32304 Alpha virt. eigenvalues -- 4.34982 4.38666 4.39029 4.42400 4.49765 Alpha virt. eigenvalues -- 4.51233 4.51324 4.54097 4.55932 4.58257 Alpha virt. eigenvalues -- 4.66346 4.66857 4.68335 4.75520 4.78832 Alpha virt. eigenvalues -- 4.80484 4.81184 4.81297 4.84527 4.87060 Alpha virt. eigenvalues -- 4.88482 4.94975 4.98470 5.01843 5.02434 Alpha virt. eigenvalues -- 5.04661 5.06327 5.08339 5.10099 5.10692 Alpha virt. eigenvalues -- 5.10826 5.13888 5.15458 5.15540 5.17797 Alpha virt. eigenvalues -- 5.20098 5.21277 5.26087 5.27591 5.28544 Alpha virt. eigenvalues -- 5.32266 5.34368 5.37460 5.40488 5.46374 Alpha virt. eigenvalues -- 5.51872 5.53789 5.60357 5.63085 5.70658 Alpha virt. eigenvalues -- 5.74138 5.79568 5.94943 5.98480 6.40159 Alpha virt. eigenvalues -- 6.49937 6.55271 6.67332 6.81795 6.87781 Alpha virt. eigenvalues -- 6.99099 7.11436 7.16643 7.27492 7.49301 Alpha virt. eigenvalues -- 8.18639 8.21530 8.22936 8.23183 8.25729 Alpha virt. eigenvalues -- 8.26719 8.31235 8.31445 8.33144 8.33943 Alpha virt. eigenvalues -- 8.35801 8.37557 8.38011 8.39454 8.40536 Alpha virt. eigenvalues -- 8.42834 8.44995 8.46301 8.46677 8.47231 Alpha virt. eigenvalues -- 8.47844 8.48404 8.50778 8.51454 8.51909 Alpha virt. eigenvalues -- 8.53071 8.53375 8.54251 8.56659 8.57664 Alpha virt. eigenvalues -- 8.61659 8.61789 8.62958 8.65263 8.66036 Alpha virt. eigenvalues -- 8.66114 8.66819 8.69441 8.70853 8.71436 Alpha virt. eigenvalues -- 8.73064 8.73734 8.74376 8.76750 8.78620 Alpha virt. eigenvalues -- 8.80712 8.81329 8.83224 8.86297 8.86985 Alpha virt. eigenvalues -- 8.89024 8.93448 9.09124 9.16363 9.19595 Alpha virt. eigenvalues -- 9.23205 9.26073 9.28960 9.51355 9.58928 Alpha virt. eigenvalues -- 9.76702 9.80826 17.41372 17.81807 17.92877 Alpha virt. eigenvalues -- 23.75897 23.79329 23.92321 23.97741 24.04440 Alpha virt. eigenvalues -- 24.06461 24.08627 24.09041 24.09649 24.12094 Alpha virt. eigenvalues -- 24.13026 24.14042 24.14878 24.16836 24.20193 Alpha virt. eigenvalues -- 24.22705 24.23134 24.25326 24.26818 24.31004 Alpha virt. eigenvalues -- 24.31354 24.34894 35.67897 35.69930 35.81572 Alpha virt. eigenvalues -- 35.82036 35.94466 50.25582 66.95827 67.01028 Alpha virt. eigenvalues -- 189.56134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.776081 -0.003966 0.000019 -0.000570 -0.021630 -0.020188 2 F -0.003966 9.299745 0.000212 -0.001111 -0.037438 -0.007001 3 F 0.000019 0.000212 9.356065 0.002778 0.000814 0.000159 4 O -0.000570 -0.001111 0.002778 8.274148 0.038048 -0.003250 5 N -0.021630 -0.037438 0.000814 0.038048 6.848972 -0.203482 6 N -0.020188 -0.007001 0.000159 -0.003250 -0.203482 7.619791 7 N 0.000588 0.002231 0.000427 -0.001565 0.015293 -0.012461 8 N -0.281351 0.000635 -0.000023 0.011019 0.010058 0.003610 9 N 0.000051 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001641 0.001048 -0.000565 0.005674 -0.044065 0.337692 11 C -0.000598 -0.035903 -0.005202 -0.009556 0.264767 -0.153364 12 C 0.524449 0.114226 0.001450 -0.164828 -0.607061 -0.752826 13 C -0.292823 -0.118949 -0.026047 0.270628 -0.208969 0.085314 14 C 0.389886 -0.046985 0.008108 -0.105409 -0.023278 -0.171104 15 C -0.221178 -0.001862 -0.005161 0.087207 0.010643 0.001822 16 C -1.250321 0.024843 0.000503 -0.002337 -0.030740 -0.076831 17 C -2.814602 -0.003514 -0.000005 -0.017879 0.020861 0.017802 18 C 2.416293 0.008072 0.000029 -0.021631 -0.007936 -0.046218 19 C -0.014525 -0.000000 -0.000000 0.000016 -0.000022 0.000188 20 C 0.312037 0.000016 -0.000001 0.006677 0.001625 -0.001225 21 C -0.256038 -0.000019 0.000000 0.001492 0.000134 0.001402 22 C -0.012621 -0.000002 -0.000000 0.001718 -0.000566 0.000089 23 C -0.042460 -0.000002 -0.000000 -0.000544 -0.000015 0.000826 24 C -0.053498 -0.000006 0.000001 -0.009297 -0.000882 0.005243 25 C 0.290585 0.000054 -0.000002 0.010940 -0.002907 -0.002611 26 C -0.194470 -0.030354 -0.058317 -0.105713 -0.064701 0.495035 27 C 0.004768 -0.001451 -0.118094 -0.024029 0.166145 0.154506 28 C 0.030571 -0.011470 0.304992 0.049798 0.013388 -0.093154 29 C -0.014020 0.076536 -0.156585 0.042634 0.032426 0.068864 30 C -0.021107 -0.017977 0.032083 0.011910 0.125849 -0.018883 31 C -0.154857 0.110560 0.017307 -0.001493 0.202256 0.088968 32 H -0.000081 0.000026 -0.000188 -0.000784 0.027047 -0.052089 33 H 0.001022 0.018856 -0.000381 -0.001686 -0.077515 -0.003231 34 H 0.014877 -0.000480 0.000853 0.078648 -0.054189 0.076403 35 H -0.122168 0.025415 0.000469 -0.010277 -0.021799 -0.015921 36 H -0.202696 -0.000070 -0.000000 -0.000475 -0.000586 0.000154 37 H 0.014589 0.000004 0.000000 0.000060 0.000151 -0.000044 38 H 0.000491 -0.000000 -0.000000 0.000014 -0.000004 0.000005 39 H 0.000660 0.000000 0.000000 0.000032 0.000033 0.000008 40 H -0.000211 0.000057 -0.000021 0.003347 0.001614 -0.003828 41 H -0.003827 -0.001741 -0.023666 -0.018210 -0.006318 -0.003270 42 H -0.000092 -0.001314 -0.016903 -0.000372 -0.000994 0.000545 43 H 0.001137 -0.023483 -0.001565 -0.000272 -0.000150 -0.001650 44 H -0.054398 -0.038920 -0.000061 0.016444 0.098205 0.043875 45 H -0.048817 0.001453 0.000069 -0.001397 -0.072769 0.035760 46 H 0.004274 -0.001609 0.001095 -0.011428 0.000250 0.001521 47 H -0.000708 -0.000824 -0.000283 -0.000018 -0.001206 -0.000612 48 H -0.000761 0.001135 -0.003176 0.010444 0.003153 0.000278 7 8 9 10 11 12 1 S 0.000588 -0.281351 0.000051 -0.001641 -0.000598 0.524449 2 F 0.002231 0.000635 0.000000 0.001048 -0.035903 0.114226 3 F 0.000427 -0.000023 0.000000 -0.000565 -0.005202 0.001450 4 O -0.001565 0.011019 -0.000000 0.005674 -0.009556 -0.164828 5 N 0.015293 0.010058 0.000000 -0.044065 0.264767 -0.607061 6 N -0.012461 0.003610 -0.000000 0.337692 -0.153364 -0.752826 7 N 6.864764 -0.000282 0.000000 0.273065 0.209104 0.074789 8 N -0.000282 7.018326 0.000015 0.001497 0.008653 0.056063 9 N 0.000000 0.000015 6.967655 0.000000 -0.000000 -0.000003 10 C 0.273065 0.001497 0.000000 5.046319 -0.200128 -0.105292 11 C 0.209104 0.008653 -0.000000 -0.200128 6.112284 -1.027381 12 C 0.074789 0.056063 -0.000003 -0.105292 -1.027381 15.263068 13 C 0.019410 0.098959 -0.000008 -0.042103 0.125989 -2.228826 14 C 0.003303 -0.377314 0.000020 -0.008511 -0.078165 1.266119 15 C -0.000464 0.150419 -0.000001 0.002740 0.002000 -0.252164 16 C 0.003662 0.404859 -0.000121 -0.009300 -0.032861 0.501894 17 C -0.000546 0.106295 0.000019 0.003455 0.000575 -0.336157 18 C 0.000315 -0.154408 -0.003473 -0.004258 0.009615 0.268094 19 C -0.000001 -0.000870 -0.252820 0.000026 -0.000009 -0.000386 20 C -0.000043 -0.224489 0.027217 -0.001010 0.000824 -0.017720 21 C -0.000024 -0.102934 0.003016 0.000243 0.000125 -0.040173 22 C 0.000001 -0.040329 -0.049206 -0.000012 -0.000186 0.001636 23 C -0.000000 0.015824 0.616828 0.000071 -0.000081 -0.001688 24 C 0.000012 0.068216 -0.023937 0.000844 -0.000200 -0.021496 25 C 0.000058 0.114364 0.001973 0.000382 -0.000768 0.084108 26 C 0.014091 0.076794 -0.000003 0.039752 0.121624 -2.397252 27 C -0.019380 0.012465 0.000000 0.023943 0.097909 -1.784045 28 C 0.009874 -0.002094 0.000000 -0.024958 -0.089715 0.802961 29 C -0.001241 0.002881 -0.000000 0.017078 0.077248 -0.582241 30 C -0.029960 -0.009384 0.000000 0.006499 0.077969 -0.726843 31 C -0.004838 0.001840 -0.000000 0.008147 -0.002954 -1.560591 32 H -0.024781 -0.000186 0.000000 0.407642 -0.029751 0.025537 33 H -0.001587 -0.000421 -0.000000 -0.012180 0.355015 0.118562 34 H 0.000661 -0.010106 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-0.038920 0.001453 -0.001609 -0.000824 0.001135 3 F -0.001565 -0.000061 0.000069 0.001095 -0.000283 -0.003176 4 O -0.000272 0.016444 -0.001397 -0.011428 -0.000018 0.010444 5 N -0.000150 0.098205 -0.072769 0.000250 -0.001206 0.003153 6 N -0.001650 0.043875 0.035760 0.001521 -0.000612 0.000278 7 N -0.000220 -0.011374 0.007036 -0.000082 0.000027 0.000030 8 N -0.000140 0.023722 -0.023222 -0.017005 0.008584 0.005958 9 N 0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C 0.000108 0.000536 -0.011621 -0.000629 0.000079 0.000092 11 C -0.000220 0.035322 0.007295 0.003313 -0.000854 -0.002524 12 C 0.008841 -0.179287 0.181945 -0.028824 -0.001438 -0.012879 13 C 0.010740 -0.070321 0.190248 -0.010913 -0.018991 -0.002367 14 C -0.002345 -0.006067 -0.043594 0.026321 -0.096275 -0.137840 15 C 0.001916 0.062495 -0.070309 0.314853 0.561105 0.514057 16 C -0.003084 0.009845 0.028217 0.005187 -0.008842 -0.057867 17 C -0.000185 0.049530 0.017280 -0.016431 0.012562 -0.006134 18 C -0.000353 -0.048841 -0.042279 0.005151 -0.045644 -0.009352 19 C -0.000000 0.000176 0.000370 0.000101 -0.000012 0.000006 20 C -0.000020 -0.004543 0.008339 -0.003112 -0.002644 0.002227 21 C -0.000013 -0.000236 -0.005275 0.002400 -0.001852 -0.000227 22 C -0.000000 -0.000826 -0.001934 0.000562 -0.000019 0.000087 23 C -0.000000 0.000345 0.004675 0.000856 -0.000252 -0.000001 24 C 0.000001 0.003012 0.002256 -0.000716 0.001242 -0.000743 25 C 0.000006 0.000300 -0.008903 0.007521 0.000516 -0.000866 26 C 0.011096 0.035806 0.075982 0.014148 0.022293 0.024921 27 C -0.000811 0.041396 0.016515 0.035593 -0.016382 0.032806 28 C 0.006488 -0.024889 -0.010842 0.016947 -0.012673 -0.039066 29 C -0.100457 0.015155 0.005660 0.000343 0.000843 0.011899 30 C 0.329437 0.076507 -0.032809 -0.005995 0.003772 0.022286 31 C 0.041837 0.164339 -0.027215 -0.014295 0.015368 0.053645 32 H -0.000014 0.002114 -0.003774 -0.000005 0.000007 -0.000063 33 H -0.003606 -0.047301 0.021250 0.000066 -0.000134 -0.001034 34 H -0.000129 -0.004684 0.018901 0.013481 -0.001377 -0.000411 35 H -0.006399 -0.043830 0.009898 0.004980 -0.029062 -0.032963 36 H -0.000006 0.000894 -0.001240 -0.000877 0.000968 -0.000298 37 H 0.000000 0.000430 -0.001277 0.000409 -0.000296 0.000007 38 H -0.000000 -0.000025 -0.000063 -0.000041 0.000030 -0.000001 39 H 0.000000 0.000023 -0.000483 0.000216 -0.000037 -0.000016 40 H 0.000001 0.000495 -0.001469 -0.006806 0.001744 0.000614 41 H 0.001413 0.001577 -0.002719 -0.004161 0.001236 0.001297 42 H 0.004053 0.000179 0.000014 -0.000099 0.000074 -0.000103 43 H 0.643132 -0.000279 0.000066 0.000246 0.000121 -0.000422 44 H -0.000279 0.791939 -0.124472 -0.000701 0.001001 0.003691 45 H 0.000066 -0.124472 0.738053 0.001887 -0.002281 -0.001180 46 H 0.000246 -0.000701 0.001887 0.608601 -0.021748 -0.043604 47 H 0.000121 0.001001 -0.002281 -0.021748 0.550863 0.001732 48 H -0.000422 0.003691 -0.001180 -0.043604 0.001732 0.585243 Mulliken charges: 1 1 S -0.676156 2 F -0.298673 3 F -0.311189 4 O -0.409542 5 N 0.607493 6 N -0.396616 7 N -0.391814 8 N 0.019672 9 N -0.278525 10 C 0.280479 11 C 0.203191 12 C -0.625257 13 C -0.354134 14 C -0.178908 15 C -0.520992 16 C 1.099897 17 C 0.549783 18 C -0.334324 19 C -0.672141 20 C 0.722559 21 C -0.192139 22 C -0.327042 23 C 0.947503 24 C -0.453556 25 C 0.006232 26 C 0.389490 27 C -0.137979 28 C -0.130613 29 C 0.089864 30 C -0.209113 31 C 0.263871 32 H 0.019985 33 H 0.009396 34 H 0.400580 35 H 0.137028 36 H 0.041188 37 H 0.039508 38 H 0.082069 39 H 0.095430 40 H 0.002816 41 H 0.084697 42 H 0.094965 43 H 0.085184 44 H 0.181703 45 H 0.166783 46 H 0.118756 47 H 0.080297 48 H 0.078290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.676156 2 F -0.298673 3 F -0.311189 4 O -0.008962 5 N 0.607493 6 N -0.396616 7 N -0.391814 8 N 0.019672 9 N -0.278525 10 C 0.300464 11 C 0.212587 12 C -0.276772 13 C -0.354134 14 C -0.041880 15 C -0.243648 16 C 1.099897 17 C 0.590971 18 C -0.334324 19 C -0.672141 20 C 0.722559 21 C -0.152631 22 C -0.244972 23 C 0.947503 24 C -0.358126 25 C 0.009048 26 C 0.389490 27 C -0.053281 28 C -0.130613 29 C 0.184830 30 C -0.123930 31 C 0.263871 Electronic spatial extent (au): = 100082.2460 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0068 Y= 0.4977 Z= -2.0433 Tot= 10.2254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9099 YY= -204.9505 ZZ= -225.2403 XY= -80.3266 XZ= -76.5932 YZ= 5.1556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4570 YY= 4.4164 ZZ= -15.8734 XY= -80.3266 XZ= -76.5932 YZ= 5.1556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -267.7356 YYY= -5319.8170 ZZZ= -3844.7820 XYY= -840.3580 XXY= -1637.3685 XXZ= -1184.3772 XZZ= -883.2869 YZZ= -1462.6920 YYZ= -1106.0127 XYZ= -464.4167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3673.4838 YYYY= -98403.5197 ZZZZ= -58517.6142 XXXY= -1861.3166 XXXZ= -2411.7127 YYYX= -9996.5645 YYYZ= -26372.8012 ZZZX= -11062.2142 ZZZY= -22917.5489 XXYY= -15610.4985 XXZZ= -10543.6541 YYZZ= -20946.8862 XXYZ= -8170.5961 YYXZ= -4120.3460 ZZXY= -4667.2860 N-N= 3.133828072972D+03 E-N=-1.047980412494D+04 KE= 1.792886680428D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\07-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,- 2.900718,8.092295,6.69509\F,0,-1.72195,11.017697,3.033571\F,0,2.311697 ,9.208302,-0.08558\O,0,1.18224,8.320716,4.47159\N,0,1.081365,11.279535 ,4.988732\N,0,2.355785,11.068399,5.374955\N,0,2.181657,13.006248,4.224 096\N,0,-0.474761,7.323541,6.509803\N,0,3.565049,4.010532,12.040686\C, 0,2.971497,12.130641,4.89406\C,0,0.999542,12.431918,4.301588\C,0,0.044 961,10.310212,5.235655\C,0,0.064278,9.133268,4.230942\C,0,-1.252575,8. 310128,4.388824\C,0,-1.247064,7.079938,3.480813\C,0,-1.420925,7.886507 ,5.81713\C,0,-2.169435,7.369973,8.065336\C,0,-0.874232,7.027265,7.7929 61\C,0,2.814055,4.523567,11.322371\C,0,0.071306,6.388392,8.713534\C,0, -0.192518,6.308678,10.084396\C,0,0.700527,5.696775,10.942118\C,0,1.887 078,5.154641,10.438772\C,0,2.164341,5.234291,9.071819\C,0,1.261838,5.8 45869,8.221745\C,0,0.183834,9.635116,2.804465\C,0,1.217026,9.191716,1. 985637\C,0,1.306621,9.651826,0.684951\C,0,0.400643,10.547868,0.149016\ C,0,-0.631534,11.001408,0.95825\C,0,-0.71779,10.539228,2.255861\H,0,4. 028119,12.282185,5.038552\H,0,0.071139,12.800431,3.897928\H,0,1.026361 ,7.880751,5.322888\H,0,-2.084111,8.96073,4.117915\H,0,-2.727424,7.2224 7,8.973523\H,0,-1.096335,6.741568,10.489481\H,0,0.491497,5.641277,12.0 0048\H,0,3.081829,4.815544,8.68463\H,0,1.469342,5.902853,7.163645\H,0, 1.944202,8.496037,2.372376\H,0,0.507756,10.883019,-0.871658\H,0,-1.364 383,11.708312,0.598533\H,0,-0.90989,10.827882,5.198374\H,0,0.190822,9. 913825,6.237839\H,0,-0.389441,6.452564,3.715212\H,0,-2.156651,6.498605 ,3.621115\H,0,-1.184028,7.378469,2.435934\\Version=ES64L-G16RevA.03\HF =-1797.9644948\RMSD=3.544e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 1 days 19 hours 11 minutes 54.6 seconds. Elapsed time: 0 days 10 hours 49 minutes 0.1 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 06:13:19 2024.