Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-21404.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= 21406. 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=w ater) ---------------------------------------------------------------------- 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=1,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 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 -2.90268 8.10344 6.70737 F -1.69701 11.03133 3.03331 F 2.3217 9.16831 -0.07367 O 1.17711 8.31509 4.49324 N 1.07949 11.28696 4.98048 N 2.36576 11.07037 5.32338 N 2.15751 13.02586 4.21145 N -0.48071 7.32635 6.5118 N 3.57753 4.01528 12.02815 C 2.96806 12.14047 4.842 C 0.97623 12.44907 4.31628 C 0.04693 10.31392 5.2411 C 0.06344 9.13361 4.23987 C -1.25835 8.31958 4.39613 C -1.26307 7.08996 3.48727 C -1.42819 7.89564 5.82456 C -2.17057 7.37489 8.07249 C -0.8773 7.02778 7.79551 C 2.82098 4.52528 11.31274 C 0.06902 6.38515 8.7124 C -0.20976 6.26977 10.0784 C 0.68607 5.65893 10.93382 C 1.8899 5.15316 10.43233 C 2.18177 5.2655 9.07025 C 1.27599 5.87608 8.22317 C 0.19314 9.62945 2.81223 C 1.22158 9.17088 1.99545 C 1.31826 9.6271 0.69406 C 0.42511 10.53291 0.15363 C -0.60315 11.00036 0.9603 C -0.69712 10.54255 2.2592 H 4.02892 12.28972 4.95692 H 0.036 12.82531 3.94906 H 0.99045 7.85304 5.32856 H -2.08519 8.97559 4.12557 H -2.72737 7.23236 8.98226 H -1.12829 6.67079 10.4823 H 0.46389 5.57644 11.98765 H 3.11132 4.87357 8.68384 H 1.49543 5.9578 7.16922 H 1.93747 8.46354 2.38214 H 0.53575 10.86423 -0.86793 H -1.32737 11.7138 0.59628 H -0.90754 10.83162 5.20993 H 0.1994 9.92131 6.24355 H -0.41292 6.45216 3.72184 H -2.17882 6.51887 3.62776 H -1.19817 7.38779 2.4423 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707366 2 9 0 -1.697007 11.031332 3.033308 3 9 0 2.321696 9.168305 -0.073668 4 8 0 1.177109 8.315093 4.493239 5 7 0 1.079487 11.286960 4.980480 6 7 0 2.365760 11.070367 5.323376 7 7 0 2.157508 13.025864 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015284 12.028150 10 6 0 2.968063 12.140471 4.841995 11 6 0 0.976230 12.449071 4.316283 12 6 0 0.046926 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263067 7.089960 3.487267 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525280 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269770 10.078400 22 6 0 0.686068 5.658931 10.933822 23 6 0 1.889902 5.153164 10.432327 24 6 0 2.181767 5.265498 9.070251 25 6 0 1.275994 5.876083 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425112 10.532912 0.153628 30 6 0 -0.603145 11.000356 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028920 12.289722 4.956923 33 1 0 0.035995 12.825306 3.949060 34 1 0 0.990445 7.853044 5.328562 35 1 0 -2.085185 8.975594 4.125573 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128293 6.670794 10.482296 38 1 0 0.463890 5.576443 11.987648 39 1 0 3.111325 4.873573 8.683837 40 1 0 1.495427 5.957799 7.169225 41 1 0 1.937474 8.463538 2.382140 42 1 0 0.535754 10.864234 -0.867928 43 1 0 -1.327373 11.713801 0.596284 44 1 0 -0.907541 10.831619 5.209930 45 1 0 0.199403 9.921306 6.243553 46 1 0 -0.412923 6.452162 3.721839 47 1 0 -2.178820 6.518866 3.627763 48 1 0 -1.198165 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410558 0.000000 4 O 4.646701 4.215435 4.784840 0.000000 5 N 5.382807 3.400845 5.619270 3.013126 0.000000 6 N 6.202786 4.663905 5.722575 3.113447 1.348699 7 N 7.487682 4.497051 5.768013 4.819953 2.185708 8 N 2.551087 5.225528 7.390169 2.792945 4.523888 9 N 9.328284 12.567931 13.213052 9.001404 10.430108 10 C 7.364976 5.124882 5.780597 4.238238 2.077108 11 C 6.296646 3.286671 5.643171 4.142637 1.342506 12 C 3.966909 2.903500 5.893535 2.414939 1.442534 13 C 3.993448 2.855921 4.869041 1.405148 2.493544 14 C 2.844707 3.066478 5.789312 2.437397 3.822601 15 C 3.752932 3.991090 5.463543 2.909878 5.033096 16 C 1.731084 4.206651 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474002 4.990190 5.952116 18 C 2.538353 6.275261 8.760102 4.096678 5.467542 19 C 8.171468 11.458177 12.306793 7.973113 9.426058 20 C 3.975386 7.547051 9.487650 4.770102 6.243078 21 C 4.688071 8.632363 10.856991 6.107436 7.267953 22 C 6.059508 9.846820 11.668583 6.984084 8.201937 23 C 6.748946 10.107634 11.255387 6.765991 8.246385 24 C 6.284004 9.205130 9.942974 5.590922 7.362014 25 C 4.971930 7.896204 8.987202 4.457686 6.311202 26 C 5.204317 2.363643 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066420 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781378 4.367517 31 C 5.531718 1.355701 4.055130 3.669497 3.334044 32 H 8.284691 6.170096 6.161550 4.913808 3.115324 33 H 6.208068 2.657111 5.897493 4.684047 2.125844 34 H 4.137658 4.753115 5.717187 0.972675 3.452661 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547547 6.047194 6.851726 37 H 4.410329 8.650153 11.382810 6.624757 7.513538 38 H 6.752841 10.705396 12.721174 8.010933 9.060318 39 H 7.106806 9.641915 9.785813 5.757288 7.679502 40 H 4.915324 7.282732 7.965524 3.580372 5.776120 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270602 2.557632 4.499343 5.745425 5.019596 44 H 3.696738 2.323968 6.411785 3.345492 2.051405 45 H 3.625284 3.890270 6.706595 2.568935 2.057890 46 H 4.223620 4.805387 5.409385 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903555 5.931368 48 H 4.648473 3.724715 4.678647 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259140 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807986 12.012818 7.606751 0.000000 10 C 1.318946 1.355915 6.152887 10.864205 0.000000 11 C 2.201330 1.318748 5.760660 11.720428 2.083028 12 C 2.440485 3.587387 3.289174 9.909699 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008021 5.714941 15 C 5.690635 6.889103 3.133008 10.287455 6.726471 16 C 4.972331 6.463628 1.301574 8.865603 6.189588 17 C 6.464710 8.097739 2.300819 7.744350 7.717021 18 C 5.742073 7.617909 1.376355 6.843680 7.046253 19 C 8.883570 11.096322 6.464995 1.159435 9.994161 20 C 6.221877 8.289716 2.455755 5.377740 7.517193 21 C 7.231133 9.255800 3.729670 4.819526 8.484317 22 C 7.973839 10.081027 4.867851 3.501386 9.183040 23 C 7.832057 10.037445 5.070809 2.586411 9.013141 24 C 6.911543 9.155971 4.228662 3.501481 8.109357 25 C 6.047893 8.245626 2.849228 4.820529 7.316968 26 C 3.619715 4.165591 4.409663 11.309559 4.257385 27 C 3.999039 4.543960 5.166956 11.523268 4.468951 28 C 4.960931 4.962657 6.509670 12.847507 5.122913 29 C 5.548087 5.067735 7.178360 13.907606 5.570604 30 C 5.277850 4.721636 6.658256 13.739233 5.396380 31 C 4.364517 4.257590 5.336226 12.502407 4.760018 32 H 2.094568 2.144718 6.883999 10.893683 1.077452 33 H 3.224339 2.147066 6.088769 12.467184 3.140598 34 H 3.498955 5.419229 1.960036 8.142844 4.746551 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352391 8.954735 3.340584 7.705764 8.583079 37 H 7.627523 9.513511 4.076026 5.620161 8.860615 38 H 8.843802 10.900983 5.825753 3.483337 10.020863 39 H 7.088640 9.347291 4.861748 3.484026 8.221197 40 H 5.504815 7.690534 2.492040 5.631846 6.768315 41 H 3.953461 4.920327 4.918827 10.748129 4.542338 42 H 6.459385 5.753506 8.246826 14.915407 6.336255 43 H 6.033128 5.189927 7.413490 14.629178 6.054658 44 H 3.283956 3.899512 3.763502 10.633271 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622617 7.075337 2.924493 9.531890 6.711384 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879073 6.795460 4.132713 11.228074 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892139 2.503747 1.499663 2.477769 17 C 7.053988 4.644566 4.772093 3.903873 4.682845 18 C 6.703057 4.263561 4.238170 3.656465 4.325926 19 C 10.730327 8.835641 8.880665 8.881277 9.192115 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531842 6.310353 6.508814 6.131025 6.724969 22 C 9.485885 7.381366 7.567699 7.321288 7.829314 23 C 9.564050 7.548434 7.584621 7.508220 7.869323 24 C 8.698118 6.686297 6.540812 6.558143 6.809204 25 C 7.652309 5.486148 5.286635 5.199986 5.509006 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024057 3.636015 2.525888 3.554997 3.567799 28 C 4.604453 4.771118 3.793533 4.696152 4.571909 29 C 4.615527 5.106205 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454302 5.118618 6.635640 7.563236 33 H 1.077241 2.824274 3.703230 4.709219 5.898729 34 H 4.706206 2.637007 1.919493 2.478742 3.008485 35 H 4.633970 2.753438 2.157453 1.089592 2.153817 36 H 7.918461 5.584713 5.821820 4.936868 5.688533 37 H 8.708457 6.490277 6.815685 6.306889 7.008873 38 H 10.312388 8.254303 8.534745 8.253610 8.805089 39 H 9.001240 7.130246 6.869237 7.025202 7.145069 40 H 7.109533 4.979122 4.551650 4.566329 4.737921 41 H 4.533142 3.895092 2.722533 3.780233 3.653968 42 H 5.438913 6.153210 5.413662 6.115910 6.037270 43 H 4.436846 5.042088 4.676263 5.095519 5.453606 44 H 2.638816 1.086272 2.183353 2.663770 4.134487 45 H 3.272220 1.087343 2.157241 2.846671 4.213366 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498470 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964686 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257278 1.426976 2.791331 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187675 6.529843 10.533349 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560239 11.425892 7.714578 32 H 7.059796 8.502707 7.734120 10.106535 8.040421 33 H 5.473839 7.181826 7.017163 11.439855 8.010376 34 H 2.469332 4.213053 3.202401 7.087680 3.801855 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876122 4.619404 2.667718 3.397245 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685089 8.601755 13.554556 9.808966 44 H 3.044470 4.662452 4.599491 9.534989 5.743873 45 H 2.632092 3.930142 3.455481 7.854067 4.314697 46 H 2.745148 4.782148 4.140264 8.473058 5.014228 47 H 2.699054 4.526418 4.395800 9.382493 5.560956 48 H 3.427903 5.713562 5.374888 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397517 0.000000 25 C 2.409215 2.782585 2.404132 1.382309 0.000000 26 C 8.015423 9.053631 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368540 8.137981 7.045790 28 C 10.083272 10.999945 10.732043 9.483133 8.411866 29 C 10.820284 11.833696 11.693543 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085077 31 C 8.923788 10.050470 10.126110 9.084362 7.825473 32 H 8.968598 9.532333 9.245859 8.346925 7.705956 33 H 8.977987 10.028281 10.214278 9.379852 8.252112 34 H 5.148612 6.027082 5.843526 4.702646 3.516915 35 H 6.802562 8.064264 8.377794 7.511427 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080147 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080277 2.141419 40 H 3.386486 3.862198 3.383915 2.136409 1.079647 41 H 8.285870 9.086424 8.704387 7.417410 6.422629 42 H 11.894830 12.899577 12.733648 11.524869 10.396044 43 H 10.990771 12.148254 12.253186 11.211726 9.951177 44 H 6.708157 7.877768 8.206337 7.444972 6.197161 45 H 5.311043 6.356360 6.568013 5.796252 4.630527 46 H 6.362422 7.338235 7.212562 6.061856 4.842140 47 H 6.749071 7.894654 8.044982 7.085642 5.785042 48 H 7.780549 8.868216 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382428 0.000000 29 C 2.817485 2.425245 1.382125 0.000000 30 C 2.437845 2.783549 2.376659 1.387999 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380419 32 H 5.137111 5.136019 5.710448 6.256633 6.252316 33 H 3.395666 4.310112 4.740014 4.451043 3.559720 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876801 4.950068 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326448 9.154172 10.513560 11.135996 10.473262 38 H 10.034364 10.646035 12.028422 12.830125 12.335303 39 H 8.099995 8.171442 9.468245 10.583398 10.535071 40 H 5.844688 6.096458 7.444659 8.443686 8.269346 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396580 2.140704 1.079626 2.158252 43 H 3.401015 3.862809 3.370941 2.159085 1.079824 44 H 2.899253 4.198107 5.176691 5.237497 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611567 4.716428 5.485158 5.324315 47 H 3.995880 4.610890 5.522438 5.912922 5.448104 48 H 2.664137 3.038785 3.795160 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390228 5.247608 0.000000 35 H 2.804532 7.004061 4.398959 3.488094 0.000000 36 H 7.763938 9.350275 8.015628 5.249465 5.199872 37 H 9.099212 9.418012 9.050788 5.696292 6.829032 38 H 10.984207 10.354161 10.832728 7.057166 8.936679 39 H 9.376431 8.350517 9.752222 4.963189 8.037914 40 H 7.066506 7.169806 7.724122 2.689796 5.584952 41 H 3.358345 5.063925 5.009579 3.154516 4.414017 42 H 3.376744 6.939965 5.224838 6.904382 5.947380 43 H 2.129401 6.930854 3.786202 6.532395 4.530777 44 H 2.972312 5.153516 2.540638 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255695 46 H 4.353310 7.438582 6.392974 2.552150 3.054042 47 H 4.500931 8.579364 6.691773 3.836273 2.508405 48 H 3.199535 7.594382 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449232 0.000000 39 H 6.304225 4.943563 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465912 0.000000 41 H 8.175459 8.844512 10.137680 7.346915 5.421284 42 H 10.993847 12.213991 13.900782 11.565371 9.465194 43 H 9.610821 11.099765 13.062885 11.484741 9.181684 44 H 5.522399 6.720048 8.685342 7.982332 5.776436 45 H 4.826688 5.504139 7.207109 6.317744 4.271526 46 H 5.799776 6.801715 8.358187 6.287582 3.971230 47 H 5.429607 6.936232 8.818149 7.500434 5.133891 48 H 6.718162 8.072206 9.856829 7.990607 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766471 4.906618 48 H 3.315581 5.103893 4.705189 4.427660 4.777175 46 47 48 46 H 0.000000 47 H 1.769659 0.000000 48 H 1.768964 1.766930 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): 0.2388968 0.0704164 0.0657473 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 3134.6842042957 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 = 3134.6443512145 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.20D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.87D-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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3440. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 1381. Error on total polarization charges = 0.02233 SCF Done: E(RPW6B95D3) = -1797.97543064 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0029 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 0.12076955D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3440. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 1381. 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 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 13 New state 9 was old state 14 New state 10 was old state 19 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 9 New state 8 was old state 6 New state 9 was old state 8 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 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 148 NMult 146 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7367 1.2104 -1.6016 7.0464 0.7235 2 -0.1519 -0.2184 0.6853 0.5404 0.0615 3 -0.2176 0.2838 -0.4672 0.3462 0.0416 4 -0.0120 -0.3959 0.6337 0.5584 0.0676 5 -0.2752 0.4426 -0.7985 0.9092 0.1150 6 -0.1995 0.1198 -0.1104 0.0664 0.0084 7 -0.3404 0.1515 0.0558 0.1420 0.0188 8 -0.3172 0.0243 0.1855 0.1356 0.0180 9 0.6537 -0.4330 0.1113 0.6271 0.0838 10 0.0554 0.1198 -0.5770 0.3504 0.0472 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2703 -0.1882 0.2491 0.1705 0.7382 2 0.0269 0.0378 -0.1183 0.0162 0.0631 3 0.0395 -0.0517 0.0855 0.0116 0.0427 4 0.0036 0.0729 -0.1175 0.0191 0.0703 5 0.0529 -0.0854 0.1546 0.0340 0.1194 6 0.0381 -0.0225 0.0205 0.0024 0.0083 7 0.0681 -0.0309 -0.0114 0.0057 0.0192 8 0.0635 -0.0059 -0.0376 0.0055 0.0183 9 -0.1327 0.0872 -0.0226 0.0257 0.0856 10 -0.0122 -0.0267 0.1173 0.0146 0.0482 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0686 4.4227 -3.1806 2 -2.2895 -0.2942 -0.5646 3 1.8645 0.8080 -0.4533 4 -2.9148 -0.9438 -0.3797 5 3.1255 0.6147 -0.8185 6 0.7269 1.1298 -0.2715 7 0.6669 1.2053 -0.4441 8 -0.4595 0.9680 -0.9753 9 -2.0128 -2.9219 1.4033 10 1.6502 -0.1563 0.1381 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0074 -4.6094 8.1738 3.0177 4.8959 -0.1232 2 -0.2658 1.1531 -2.9133 0.5251 0.3009 -1.2058 3 0.1819 -1.3928 2.1772 0.3293 0.7792 0.4571 4 -0.7676 2.1564 -1.6496 0.5205 -0.1341 -1.0794 5 0.1590 -2.6355 2.8055 0.7309 0.7283 1.7419 6 0.1554 -0.2140 2.0010 0.0735 1.0859 -0.9841 7 0.2582 -0.6939 -0.3589 0.8073 1.1472 -0.7505 8 0.1592 -0.0293 -0.7905 0.7641 0.7638 -0.7842 9 -0.3865 2.1116 -0.2969 -1.3081 -2.4027 1.0206 10 0.0677 -0.6894 3.3893 -0.3220 0.0512 1.0937 <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 1 111.2220 144.6027 -183.8679 23.9856 89.73 2 -36.9367 72.2878 -59.9203 -8.1897 91.12 3 -23.7083 48.5157 -51.9339 -9.0422 91.77 4 -147.1313 178.2159 -165.7861 -44.9005 94.64 5 -7.1436 33.9257 -77.2713 -16.8297 91.28 6 -9.3809 -31.3606 28.4321 -4.1031 92.84 7 -10.5602 15.1876 42.5262 15.7179 83.07 8 11.9260 -24.0780 18.4184 2.0888 89.06 9 -83.6310 124.0182 -108.4181 -22.6770 91.81 10 -28.0343 35.7520 -6.9780 0.2466 89.94 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 7453.1882 -3785.7527 -3602.2495 21.7287 2 -245.8813 -45.4288 273.6378 -5.8908 3 286.9353 -162.1795 -149.7518 -8.3320 4 -24.7536 -264.2251 170.1689 -39.6033 5 608.2694 -192.3952 -462.1585 -15.4281 6 102.5561 -95.7208 -21.2036 -4.7895 7 160.5513 -129.1540 17.5348 16.3107 8 -103.0736 -16.6635 127.9578 2.7403 9 930.4168 -894.7240 -110.4329 -24.9134 10 -64.6851 13.2428 56.3334 1.6303 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4694 -0.2278 -0.3990 1.0962 0.7308 2 -0.0041 -0.0083 -0.0811 0.0934 0.0623 3 -0.0086 -0.0147 -0.0400 0.0632 0.0422 4 -0.0000 -0.0288 -0.0745 0.1034 0.0689 5 -0.0146 -0.0378 -0.1234 0.1758 0.1172 6 -0.0076 -0.0027 -0.0023 0.0126 0.0084 7 -0.0232 -0.0047 -0.0006 0.0285 0.0190 8 -0.0201 -0.0001 -0.0070 0.0272 0.0182 9 -0.0868 -0.0377 -0.0025 0.1270 0.0847 10 -0.0007 -0.0032 -0.0677 0.0716 0.0477 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1909 eV 295.84 nm f=0.7235 =0.000 113 -> 114 0.69896 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82141921 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 4.6422 eV 267.08 nm f=0.0615 =0.000 109 -> 114 0.38441 113 -> 115 0.52303 113 -> 116 -0.16569 113 -> 117 -0.17485 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9095 eV 252.54 nm f=0.0416 =0.000 112 -> 114 0.68473 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9405 eV 250.96 nm f=0.0676 =0.000 109 -> 114 -0.38919 113 -> 115 0.42894 113 -> 117 0.33032 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1632 eV 240.13 nm f=0.1150 =0.000 110 -> 118 0.17445 111 -> 114 0.41225 112 -> 114 -0.10958 112 -> 115 0.24874 112 -> 116 0.40116 113 -> 116 -0.12321 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1733 eV 239.66 nm f=0.0084 =0.000 110 -> 118 -0.14753 111 -> 114 0.52898 112 -> 115 -0.17888 112 -> 116 -0.33103 113 -> 116 0.10519 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3917 eV 229.95 nm f=0.0188 =0.000 103 -> 114 -0.11189 106 -> 114 0.24633 106 -> 115 0.10266 107 -> 114 0.48572 107 -> 115 0.19643 109 -> 114 0.15991 110 -> 114 0.11321 113 -> 117 0.14600 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4278 eV 228.43 nm f=0.0180 =0.000 112 -> 116 0.10851 113 -> 116 0.59963 113 -> 120 0.18792 113 -> 122 0.10500 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4550 eV 227.28 nm f=0.0838 =0.000 106 -> 114 0.14487 108 -> 114 -0.23144 109 -> 114 -0.21573 110 -> 114 0.42942 111 -> 114 0.10998 113 -> 117 -0.32082 113 -> 120 0.12073 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5039 eV 225.27 nm f=0.0472 =0.000 107 -> 114 0.15171 108 -> 114 0.15204 109 -> 114 -0.10404 110 -> 114 -0.28298 113 -> 116 -0.19992 113 -> 119 -0.25733 113 -> 120 0.39642 113 -> 122 0.18044 113 -> 123 0.11653 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27754 -24.90042 -24.89310 -19.30158 -14.55777 Alpha occ. eigenvalues -- -14.49428 -14.48282 -14.47302 -14.46309 -10.39587 Alpha occ. eigenvalues -- -10.39271 -10.38897 -10.38111 -10.36674 -10.35345 Alpha occ. eigenvalues -- -10.35012 -10.34931 -10.34884 -10.34681 -10.34012 Alpha occ. eigenvalues -- -10.33610 -10.33236 -10.33123 -10.32596 -10.32560 Alpha occ. eigenvalues -- -10.32058 -10.31865 -10.31837 -10.31620 -10.31577 Alpha occ. eigenvalues -- -10.29004 -8.09119 -6.02685 -6.02344 -6.02109 Alpha occ. eigenvalues -- -1.28502 -1.28000 -1.12569 -1.08264 -1.01984 Alpha occ. eigenvalues -- -0.95434 -0.94738 -0.91790 -0.91689 -0.88525 Alpha occ. eigenvalues -- -0.86168 -0.84472 -0.83555 -0.81207 -0.80033 Alpha occ. eigenvalues -- -0.79374 -0.77605 -0.76359 -0.70761 -0.69263 Alpha occ. eigenvalues -- -0.67654 -0.66949 -0.66129 -0.65937 -0.63961 Alpha occ. eigenvalues -- -0.62861 -0.62077 -0.59321 -0.59107 -0.57875 Alpha occ. eigenvalues -- -0.57310 -0.56729 -0.55451 -0.54908 -0.53078 Alpha occ. eigenvalues -- -0.52082 -0.51653 -0.50840 -0.50653 -0.49996 Alpha occ. eigenvalues -- -0.49056 -0.48631 -0.47943 -0.47724 -0.47015 Alpha occ. eigenvalues -- -0.46238 -0.46167 -0.46006 -0.45546 -0.44878 Alpha occ. eigenvalues -- -0.44371 -0.43423 -0.43352 -0.43049 -0.42001 Alpha occ. eigenvalues -- -0.41085 -0.40734 -0.40280 -0.39688 -0.39267 Alpha occ. eigenvalues -- -0.38850 -0.38678 -0.38119 -0.37612 -0.36914 Alpha occ. eigenvalues -- -0.36570 -0.36400 -0.33139 -0.32347 -0.31738 Alpha occ. eigenvalues -- -0.31499 -0.31300 -0.30897 -0.29553 -0.29312 Alpha occ. eigenvalues -- -0.28500 -0.27056 -0.25338 Alpha virt. eigenvalues -- -0.07209 -0.04139 -0.03124 -0.02245 -0.01423 Alpha virt. eigenvalues -- -0.00832 -0.00463 -0.00270 0.00419 0.00702 Alpha virt. eigenvalues -- 0.00993 0.01264 0.01703 0.01957 0.02404 Alpha virt. eigenvalues -- 0.02518 0.02744 0.02829 0.02889 0.03209 Alpha virt. eigenvalues -- 0.03409 0.03875 0.04523 0.04722 0.04993 Alpha virt. eigenvalues -- 0.05299 0.05616 0.05645 0.05812 0.06384 Alpha virt. eigenvalues -- 0.06617 0.06880 0.07016 0.07777 0.07949 Alpha virt. eigenvalues -- 0.08109 0.08351 0.08771 0.08977 0.09410 Alpha virt. eigenvalues -- 0.09459 0.09749 0.10230 0.10551 0.10864 Alpha virt. eigenvalues -- 0.10926 0.11076 0.11225 0.11347 0.11718 Alpha virt. eigenvalues -- 0.11934 0.12186 0.12337 0.12381 0.12598 Alpha virt. eigenvalues -- 0.12706 0.12930 0.13226 0.13290 0.13517 Alpha virt. eigenvalues -- 0.13732 0.13822 0.13979 0.14207 0.14481 Alpha virt. eigenvalues -- 0.14617 0.14681 0.14940 0.15154 0.15228 Alpha virt. eigenvalues -- 0.15430 0.15679 0.16022 0.16070 0.16427 Alpha virt. eigenvalues -- 0.16527 0.16615 0.17072 0.17337 0.17492 Alpha virt. eigenvalues -- 0.17671 0.17876 0.18028 0.18187 0.18345 Alpha virt. eigenvalues -- 0.18380 0.18608 0.18873 0.19159 0.19395 Alpha virt. eigenvalues -- 0.19524 0.19741 0.20036 0.20413 0.20763 Alpha virt. eigenvalues -- 0.20874 0.21069 0.21174 0.21530 0.21889 Alpha virt. eigenvalues -- 0.21984 0.22580 0.22805 0.22936 0.23272 Alpha virt. eigenvalues -- 0.23337 0.23603 0.23767 0.24228 0.24391 Alpha virt. eigenvalues -- 0.24544 0.24708 0.24899 0.25158 0.25373 Alpha virt. eigenvalues -- 0.25479 0.25913 0.26240 0.26327 0.26553 Alpha virt. eigenvalues -- 0.26681 0.26817 0.26873 0.27153 0.27289 Alpha virt. eigenvalues -- 0.27371 0.27664 0.27850 0.28157 0.28365 Alpha virt. eigenvalues -- 0.28599 0.28756 0.29055 0.29240 0.29361 Alpha virt. eigenvalues -- 0.29574 0.29785 0.30056 0.30314 0.30858 Alpha virt. eigenvalues -- 0.30977 0.31229 0.31463 0.31648 0.31711 Alpha virt. eigenvalues -- 0.31949 0.32226 0.32436 0.32782 0.33167 Alpha virt. eigenvalues -- 0.33378 0.33511 0.33857 0.34246 0.34552 Alpha virt. eigenvalues -- 0.34708 0.34892 0.35330 0.35739 0.35951 Alpha virt. eigenvalues -- 0.36204 0.36351 0.36871 0.36970 0.37448 Alpha virt. eigenvalues -- 0.37860 0.38319 0.38518 0.38805 0.38925 Alpha virt. eigenvalues -- 0.39248 0.39420 0.39736 0.40173 0.40728 Alpha virt. eigenvalues -- 0.40850 0.41446 0.41609 0.41810 0.41903 Alpha virt. eigenvalues -- 0.42174 0.42441 0.42590 0.43144 0.43438 Alpha virt. eigenvalues -- 0.43863 0.44584 0.44812 0.45012 0.45404 Alpha virt. eigenvalues -- 0.45484 0.45967 0.46105 0.46609 0.46849 Alpha virt. eigenvalues -- 0.46998 0.47373 0.47688 0.48133 0.48572 Alpha virt. eigenvalues -- 0.49058 0.49255 0.49323 0.49395 0.49746 Alpha virt. eigenvalues -- 0.50354 0.50509 0.50830 0.51297 0.51636 Alpha virt. eigenvalues -- 0.51975 0.52073 0.52211 0.52791 0.53463 Alpha virt. eigenvalues -- 0.53684 0.53801 0.54518 0.54928 0.55175 Alpha virt. eigenvalues -- 0.55892 0.56221 0.56496 0.56667 0.56900 Alpha virt. eigenvalues -- 0.56961 0.57810 0.58492 0.58736 0.58871 Alpha virt. eigenvalues -- 0.59571 0.59645 0.60038 0.60403 0.60666 Alpha virt. eigenvalues -- 0.61014 0.61366 0.61773 0.61892 0.62042 Alpha virt. eigenvalues -- 0.62721 0.62909 0.63204 0.63474 0.63639 Alpha virt. eigenvalues -- 0.64039 0.64343 0.64764 0.64926 0.65455 Alpha virt. eigenvalues -- 0.66035 0.66423 0.66546 0.66843 0.66969 Alpha virt. eigenvalues -- 0.67267 0.67837 0.68101 0.68551 0.68741 Alpha virt. eigenvalues -- 0.69190 0.69775 0.69826 0.70285 0.70401 Alpha virt. eigenvalues -- 0.70935 0.71075 0.71207 0.72067 0.72201 Alpha virt. eigenvalues -- 0.72250 0.72633 0.73060 0.73623 0.73802 Alpha virt. eigenvalues -- 0.74269 0.74371 0.74798 0.74920 0.75239 Alpha virt. eigenvalues -- 0.75543 0.75858 0.76242 0.76681 0.77161 Alpha virt. eigenvalues -- 0.77366 0.77644 0.77693 0.78255 0.78457 Alpha virt. eigenvalues -- 0.78586 0.78865 0.79398 0.79734 0.80096 Alpha virt. eigenvalues -- 0.80585 0.80781 0.81456 0.81556 0.81870 Alpha virt. eigenvalues -- 0.82140 0.82522 0.83037 0.83464 0.83687 Alpha virt. eigenvalues -- 0.83816 0.84027 0.84280 0.84860 0.85148 Alpha virt. eigenvalues -- 0.85431 0.85714 0.85964 0.86686 0.87777 Alpha virt. eigenvalues -- 0.87804 0.88087 0.88366 0.88609 0.89010 Alpha virt. eigenvalues -- 0.89256 0.89567 0.89741 0.89901 0.90062 Alpha virt. eigenvalues -- 0.90371 0.90579 0.91046 0.91216 0.91576 Alpha virt. eigenvalues -- 0.92252 0.92268 0.92367 0.93177 0.93548 Alpha virt. eigenvalues -- 0.93879 0.94325 0.94409 0.94806 0.95083 Alpha virt. eigenvalues -- 0.95681 0.95953 0.96236 0.96802 0.96859 Alpha virt. eigenvalues -- 0.97113 0.97949 0.98012 0.98263 0.98924 Alpha virt. eigenvalues -- 0.99147 1.00087 1.00250 1.00609 1.00871 Alpha virt. eigenvalues -- 1.00980 1.01846 1.01907 1.02469 1.02890 Alpha virt. eigenvalues -- 1.03492 1.03964 1.04278 1.04357 1.04909 Alpha virt. eigenvalues -- 1.05176 1.05680 1.05845 1.06435 1.06769 Alpha virt. eigenvalues -- 1.07530 1.07807 1.08233 1.08948 1.09261 Alpha virt. eigenvalues -- 1.10337 1.10594 1.10891 1.11220 1.11554 Alpha virt. eigenvalues -- 1.12228 1.12534 1.13372 1.13537 1.13907 Alpha virt. eigenvalues -- 1.14157 1.14573 1.15472 1.16179 1.16874 Alpha virt. eigenvalues -- 1.17211 1.17959 1.18298 1.18733 1.19385 Alpha virt. eigenvalues -- 1.19519 1.20659 1.20934 1.21098 1.21638 Alpha virt. eigenvalues -- 1.21746 1.22370 1.22587 1.23078 1.23520 Alpha virt. eigenvalues -- 1.24561 1.24655 1.25315 1.25616 1.26534 Alpha virt. eigenvalues -- 1.27659 1.27730 1.28331 1.28610 1.29017 Alpha virt. eigenvalues -- 1.29891 1.30318 1.31119 1.31456 1.32028 Alpha virt. eigenvalues -- 1.32518 1.33391 1.33725 1.34324 1.35060 Alpha virt. eigenvalues -- 1.35590 1.35684 1.35950 1.36076 1.36999 Alpha virt. eigenvalues -- 1.37714 1.38426 1.38995 1.39965 1.40736 Alpha virt. eigenvalues -- 1.41391 1.41716 1.42114 1.42559 1.43365 Alpha virt. eigenvalues -- 1.43698 1.44055 1.44440 1.45100 1.45205 Alpha virt. eigenvalues -- 1.45383 1.45750 1.46531 1.47496 1.47719 Alpha virt. eigenvalues -- 1.47804 1.48824 1.49548 1.50631 1.51585 Alpha virt. eigenvalues -- 1.51996 1.52555 1.52675 1.53230 1.53997 Alpha virt. eigenvalues -- 1.54487 1.54846 1.55018 1.55905 1.56859 Alpha virt. eigenvalues -- 1.56897 1.58390 1.58509 1.59749 1.60785 Alpha virt. eigenvalues -- 1.61754 1.62010 1.62518 1.63607 1.64482 Alpha virt. eigenvalues -- 1.65355 1.66042 1.66759 1.67787 1.68202 Alpha virt. eigenvalues -- 1.69176 1.69883 1.70676 1.70911 1.71981 Alpha virt. eigenvalues -- 1.72446 1.72984 1.74113 1.74726 1.75242 Alpha virt. eigenvalues -- 1.76366 1.76882 1.77654 1.78292 1.79000 Alpha virt. eigenvalues -- 1.79638 1.80545 1.80924 1.81630 1.82910 Alpha virt. eigenvalues -- 1.83360 1.84916 1.85273 1.86314 1.88572 Alpha virt. eigenvalues -- 1.88977 1.89135 1.89675 1.90205 1.90820 Alpha virt. eigenvalues -- 1.91721 1.92795 1.93737 1.95199 1.96450 Alpha virt. eigenvalues -- 1.96777 1.98176 1.99382 2.00098 2.00957 Alpha virt. eigenvalues -- 2.01181 2.02187 2.03270 2.03761 2.05086 Alpha virt. eigenvalues -- 2.05441 2.05578 2.06291 2.06899 2.08472 Alpha virt. eigenvalues -- 2.09214 2.09555 2.10453 2.11047 2.11598 Alpha virt. eigenvalues -- 2.12559 2.14336 2.15314 2.16191 2.16568 Alpha virt. eigenvalues -- 2.17470 2.18077 2.19559 2.20121 2.21039 Alpha virt. eigenvalues -- 2.22562 2.24318 2.25970 2.26572 2.28289 Alpha virt. eigenvalues -- 2.28728 2.29362 2.30638 2.31384 2.31875 Alpha virt. eigenvalues -- 2.32344 2.35426 2.35981 2.37133 2.37766 Alpha virt. eigenvalues -- 2.39749 2.40364 2.41190 2.42397 2.43519 Alpha virt. eigenvalues -- 2.44417 2.44653 2.46582 2.47050 2.47549 Alpha virt. eigenvalues -- 2.48712 2.50233 2.51840 2.52395 2.54219 Alpha virt. eigenvalues -- 2.54495 2.55609 2.55745 2.56771 2.57504 Alpha virt. eigenvalues -- 2.58448 2.58827 2.60962 2.61720 2.63148 Alpha virt. eigenvalues -- 2.64695 2.65166 2.66903 2.67493 2.69470 Alpha virt. eigenvalues -- 2.69644 2.71915 2.73071 2.75537 2.76640 Alpha virt. eigenvalues -- 2.77979 2.78334 2.80045 2.81966 2.83798 Alpha virt. eigenvalues -- 2.84723 2.86067 2.87713 2.88882 2.89541 Alpha virt. eigenvalues -- 2.89632 2.89856 2.90970 2.91271 2.91996 Alpha virt. eigenvalues -- 2.92896 2.93613 2.94158 2.94624 2.96002 Alpha virt. eigenvalues -- 2.96148 2.96968 2.97292 2.98193 2.99601 Alpha virt. eigenvalues -- 3.01094 3.02257 3.03882 3.04485 3.05757 Alpha virt. eigenvalues -- 3.06499 3.07771 3.08115 3.09318 3.10405 Alpha virt. eigenvalues -- 3.10951 3.11994 3.13404 3.13716 3.14774 Alpha virt. eigenvalues -- 3.15127 3.15537 3.16153 3.18357 3.18545 Alpha virt. eigenvalues -- 3.19314 3.19710 3.21683 3.22515 3.23028 Alpha virt. eigenvalues -- 3.23699 3.24937 3.25410 3.26340 3.26708 Alpha virt. eigenvalues -- 3.27618 3.28125 3.29141 3.30101 3.30554 Alpha virt. eigenvalues -- 3.31445 3.32301 3.33031 3.33761 3.34400 Alpha virt. eigenvalues -- 3.34710 3.35905 3.36354 3.37425 3.38134 Alpha virt. eigenvalues -- 3.38725 3.39369 3.40079 3.40378 3.40567 Alpha virt. eigenvalues -- 3.40877 3.41297 3.42429 3.42622 3.43487 Alpha virt. eigenvalues -- 3.44158 3.44518 3.45263 3.45806 3.46757 Alpha virt. eigenvalues -- 3.47064 3.47566 3.48081 3.48592 3.49185 Alpha virt. eigenvalues -- 3.50238 3.51027 3.51375 3.51822 3.52403 Alpha virt. eigenvalues -- 3.53330 3.54014 3.54610 3.56358 3.56483 Alpha virt. eigenvalues -- 3.57087 3.57273 3.57630 3.58038 3.58238 Alpha virt. eigenvalues -- 3.58583 3.59112 3.59824 3.60387 3.61272 Alpha virt. eigenvalues -- 3.61477 3.61822 3.62395 3.63036 3.63230 Alpha virt. eigenvalues -- 3.63706 3.64499 3.65344 3.65757 3.66551 Alpha virt. eigenvalues -- 3.67558 3.68003 3.68389 3.68946 3.69213 Alpha virt. eigenvalues -- 3.69884 3.70560 3.71705 3.72243 3.72359 Alpha virt. eigenvalues -- 3.73141 3.74604 3.75165 3.75333 3.75969 Alpha virt. eigenvalues -- 3.76540 3.77814 3.78096 3.79572 3.80439 Alpha virt. eigenvalues -- 3.80807 3.81684 3.82738 3.83698 3.84094 Alpha virt. eigenvalues -- 3.84421 3.85473 3.86392 3.87019 3.87896 Alpha virt. eigenvalues -- 3.89213 3.89987 3.91047 3.91261 3.92054 Alpha virt. eigenvalues -- 3.92880 3.94493 3.95263 3.96613 3.98613 Alpha virt. eigenvalues -- 3.99893 4.00316 4.01905 4.02372 4.03254 Alpha virt. eigenvalues -- 4.03915 4.05230 4.05593 4.06662 4.07489 Alpha virt. eigenvalues -- 4.07830 4.08465 4.08789 4.10766 4.11438 Alpha virt. eigenvalues -- 4.12856 4.12954 4.14506 4.15558 4.17020 Alpha virt. eigenvalues -- 4.17616 4.19190 4.19993 4.21628 4.22590 Alpha virt. eigenvalues -- 4.23373 4.25419 4.28076 4.31992 4.32309 Alpha virt. eigenvalues -- 4.35208 4.38868 4.39691 4.42888 4.50046 Alpha virt. eigenvalues -- 4.51473 4.51832 4.54617 4.56227 4.58527 Alpha virt. eigenvalues -- 4.65736 4.67267 4.68523 4.74812 4.78292 Alpha virt. eigenvalues -- 4.79966 4.81431 4.81693 4.85450 4.86964 Alpha virt. eigenvalues -- 4.88511 4.94410 4.97908 5.01519 5.03058 Alpha virt. eigenvalues -- 5.04112 5.06811 5.07855 5.09531 5.10194 Alpha virt. eigenvalues -- 5.10437 5.13501 5.14976 5.16194 5.17175 Alpha virt. eigenvalues -- 5.20266 5.21624 5.25610 5.27751 5.28894 Alpha virt. eigenvalues -- 5.32661 5.34719 5.37514 5.39898 5.45693 Alpha virt. eigenvalues -- 5.52478 5.53497 5.59769 5.63740 5.70940 Alpha virt. eigenvalues -- 5.73537 5.79170 5.94660 5.98385 6.39998 Alpha virt. eigenvalues -- 6.50424 6.55194 6.67736 6.81340 6.88499 Alpha virt. eigenvalues -- 6.99087 7.11646 7.16721 7.27933 7.49869 Alpha virt. eigenvalues -- 8.19665 8.22142 8.23471 8.23660 8.26318 Alpha virt. eigenvalues -- 8.26771 8.31458 8.31840 8.33238 8.34546 Alpha virt. eigenvalues -- 8.36384 8.37823 8.38727 8.40093 8.40911 Alpha virt. eigenvalues -- 8.43432 8.45574 8.46265 8.46947 8.47986 Alpha virt. eigenvalues -- 8.48504 8.49311 8.51539 8.51759 8.52696 Alpha virt. eigenvalues -- 8.53546 8.53762 8.54894 8.56920 8.58221 Alpha virt. eigenvalues -- 8.62276 8.62384 8.63390 8.66267 8.66525 Alpha virt. eigenvalues -- 8.66673 8.67235 8.70040 8.71647 8.72280 Alpha virt. eigenvalues -- 8.73220 8.74609 8.74834 8.77236 8.79132 Alpha virt. eigenvalues -- 8.81045 8.81359 8.83943 8.86649 8.87198 Alpha virt. eigenvalues -- 8.88954 8.94111 9.08948 9.16413 9.19954 Alpha virt. eigenvalues -- 9.23635 9.26179 9.29122 9.51409 9.59087 Alpha virt. eigenvalues -- 9.76658 9.81270 17.42185 17.82874 17.93842 Alpha virt. eigenvalues -- 23.76446 23.79437 23.93238 23.98052 24.04968 Alpha virt. eigenvalues -- 24.07055 24.08506 24.08910 24.10044 24.12432 Alpha virt. eigenvalues -- 24.13490 24.14253 24.15208 24.17023 24.20535 Alpha virt. eigenvalues -- 24.23030 24.23336 24.26091 24.26938 24.30924 Alpha virt. eigenvalues -- 24.31455 24.35354 35.67425 35.69380 35.81240 Alpha virt. eigenvalues -- 35.82867 35.93995 50.25866 66.95676 67.01505 Alpha virt. eigenvalues -- 189.57179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.733234 -0.003836 0.000018 -0.001084 -0.022462 -0.019583 2 F -0.003836 9.298217 0.000219 -0.001192 -0.037907 -0.006927 3 F 0.000018 0.000219 9.371081 0.002673 0.000845 0.000141 4 O -0.001084 -0.001192 0.002673 8.310819 0.027042 0.000097 5 N -0.022462 -0.037907 0.000845 0.027042 6.840823 -0.216400 6 N -0.019583 -0.006927 0.000141 0.000097 -0.216400 7.684696 7 N 0.000527 0.002189 0.000389 -0.001510 -0.005984 -0.006676 8 N -0.264500 0.000605 -0.000023 0.011675 0.008571 0.002710 9 N 0.000041 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001434 0.000895 -0.000801 0.005088 -0.036493 0.327401 11 C -0.000381 -0.035902 -0.004548 -0.008603 0.303726 -0.151450 12 C 0.515631 0.115155 0.001580 -0.157074 -0.611391 -0.736299 13 C -0.284375 -0.123144 -0.026230 0.256695 -0.247023 0.090035 14 C 0.366785 -0.047490 0.007831 -0.106029 -0.030712 -0.171566 15 C -0.218789 -0.002400 -0.005263 0.084086 0.006996 -0.000255 16 C -1.243929 0.025257 0.000451 0.026664 -0.036212 -0.075711 17 C -2.769631 -0.003184 -0.000005 -0.019098 0.020075 0.016486 18 C 2.378641 0.007810 0.000030 -0.037929 -0.008222 -0.044696 19 C -0.013477 -0.000000 -0.000000 0.000125 -0.000016 0.000191 20 C 0.311344 0.000009 -0.000001 0.003243 0.001776 -0.001534 21 C -0.262656 -0.000017 0.000000 0.000525 0.000413 0.001459 22 C -0.010255 -0.000002 -0.000000 0.001597 -0.000482 0.000100 23 C -0.040390 -0.000002 -0.000000 0.000157 0.000060 0.000853 24 C -0.053820 -0.000006 0.000001 -0.006531 -0.000948 0.005680 25 C 0.302199 0.000037 -0.000002 0.014777 -0.002343 -0.002230 26 C -0.184271 -0.031090 -0.061666 -0.096268 -0.083797 0.493852 27 C 0.008021 0.000335 -0.117496 -0.044507 0.171248 0.148088 28 C 0.030258 -0.010289 0.301457 0.042451 0.003601 -0.095650 29 C -0.013780 0.074766 -0.156632 0.039793 0.027308 0.070691 30 C -0.020043 -0.015125 0.034120 0.010548 0.144055 -0.019927 31 C -0.152417 0.114717 0.015390 -0.006378 0.217486 0.087466 32 H -0.000081 0.000016 -0.000194 -0.000792 0.026794 -0.049818 33 H 0.001146 0.019132 -0.000279 -0.001387 -0.074492 -0.003222 34 H 0.011806 -0.000587 0.000956 0.099148 -0.042162 0.069146 35 H -0.120464 0.026040 0.000467 -0.010981 -0.025053 -0.014784 36 H -0.198246 -0.000065 -0.000000 -0.000550 -0.000563 0.000101 37 H 0.014556 0.000004 0.000000 0.000132 0.000124 -0.000020 38 H 0.000380 -0.000000 0.000000 0.000008 -0.000004 0.000004 39 H 0.000632 0.000000 0.000000 -0.000036 0.000023 0.000015 40 H 0.000809 0.000061 -0.000025 0.003214 0.001597 -0.004051 41 H -0.003594 -0.001793 -0.022995 -0.019908 -0.007880 -0.001670 42 H -0.000084 -0.001300 -0.017676 -0.000362 -0.001107 0.000555 43 H 0.001084 -0.024594 -0.001611 -0.000219 0.000203 -0.001824 44 H -0.055443 -0.039517 -0.000082 0.015553 0.107056 0.043597 45 H -0.047729 0.001292 0.000077 0.001005 -0.064204 0.039533 46 H 0.005940 -0.001524 0.001091 -0.010370 -0.000157 0.001037 47 H -0.002539 -0.000855 -0.000292 0.001564 -0.001269 -0.000579 48 H -0.001135 0.001104 -0.003161 0.009437 0.003584 0.000483 7 8 9 10 11 12 1 S 0.000527 -0.264500 0.000041 -0.001434 -0.000381 0.515631 2 F 0.002189 0.000605 0.000000 0.000895 -0.035902 0.115155 3 F 0.000389 -0.000023 0.000000 -0.000801 -0.004548 0.001580 4 O -0.001510 0.011675 -0.000000 0.005088 -0.008603 -0.157074 5 N -0.005984 0.008571 0.000000 -0.036493 0.303726 -0.611391 6 N -0.006676 0.002710 -0.000000 0.327401 -0.151450 -0.736299 7 N 6.922763 -0.000208 0.000000 0.268256 0.206304 0.068871 8 N -0.000208 7.029244 0.000013 0.000809 0.008858 0.063642 9 N 0.000000 0.000013 6.992325 -0.000000 -0.000000 -0.000002 10 C 0.268256 0.000809 -0.000000 5.029756 -0.187603 -0.109505 11 C 0.206304 0.008858 -0.000000 -0.187603 6.022296 -0.950472 12 C 0.068871 0.063642 -0.000002 -0.109505 -0.950472 14.775219 13 C 0.023443 0.069837 -0.000007 -0.029004 0.079583 -1.998126 14 C 0.002583 -0.360908 0.000019 -0.007001 -0.069082 1.184901 15 C -0.000343 0.143109 -0.000001 0.001627 0.001971 -0.220238 16 C 0.003472 0.418941 -0.000100 -0.007006 -0.036042 0.490544 17 C -0.000521 0.060750 0.000084 0.003764 -0.001520 -0.338368 18 C 0.000433 -0.136942 -0.002745 -0.004802 0.011831 0.239848 19 C -0.000001 -0.000923 -0.126128 0.000033 -0.000014 -0.000504 20 C -0.000049 -0.222676 0.025866 -0.001209 0.001367 -0.013855 21 C -0.000013 -0.105973 0.001084 0.000143 0.000219 -0.044359 22 C 0.000001 -0.037412 -0.047778 -0.000056 -0.000101 0.000629 23 C -0.000001 0.016327 0.513505 0.000087 -0.000069 -0.002266 24 C 0.000014 0.069674 -0.025809 0.000956 -0.000449 -0.023094 25 C 0.000065 0.130345 -0.000235 0.000329 -0.000712 0.081980 26 C 0.011758 0.065079 -0.000002 0.035275 0.110800 -2.179385 27 C -0.018138 0.011294 0.000000 0.026163 0.084580 -1.680058 28 C 0.011355 -0.000830 0.000000 -0.024378 -0.090059 0.801694 29 C -0.001697 0.002787 -0.000000 0.017870 0.081872 -0.562444 30 C -0.028166 -0.009457 0.000000 0.003828 0.095376 -0.787193 31 C -0.003296 -0.000796 -0.000000 0.008389 -0.020516 -1.555284 32 H -0.023931 -0.000231 0.000000 0.406125 -0.030605 0.021562 33 H 0.002665 -0.000321 -0.000000 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0.005940 -0.002539 -0.001135 2 F -0.024594 -0.039517 0.001292 -0.001524 -0.000855 0.001104 3 F -0.001611 -0.000082 0.000077 0.001091 -0.000292 -0.003161 4 O -0.000219 0.015553 0.001005 -0.010370 0.001564 0.009437 5 N 0.000203 0.107056 -0.064204 -0.000157 -0.001269 0.003584 6 N -0.001824 0.043597 0.039533 0.001037 -0.000579 0.000483 7 N -0.000266 -0.011920 0.006146 -0.000066 0.000028 -0.000012 8 N -0.000129 0.022086 -0.019626 -0.017605 0.009233 0.004662 9 N 0.000000 -0.000000 -0.000003 0.000001 0.000000 -0.000000 10 C 0.000220 0.000403 -0.009935 -0.000490 0.000064 -0.000103 11 C -0.000138 0.035647 0.013686 0.002455 -0.000800 -0.001528 12 C 0.008623 -0.183658 0.171588 -0.021279 -0.002024 -0.015116 13 C 0.010344 -0.080099 0.198136 -0.009256 -0.015850 -0.002225 14 C -0.002341 -0.009230 -0.048898 0.038288 -0.103739 -0.138081 15 C 0.002009 0.063636 -0.067370 0.312766 0.569231 0.509538 16 C -0.003079 0.007623 0.010642 0.001177 -0.010137 -0.054774 17 C -0.000165 0.051950 0.015030 -0.019203 0.011712 -0.005356 18 C -0.000387 -0.055397 -0.032296 0.013437 -0.046415 -0.011179 19 C -0.000000 0.000171 0.000283 0.000036 -0.000009 0.000010 20 C -0.000021 -0.004603 0.007485 -0.002106 -0.002422 0.001819 21 C -0.000014 -0.000368 -0.002477 0.002380 -0.001883 -0.000221 22 C -0.000000 -0.000824 -0.001338 0.000633 -0.000044 0.000070 23 C 0.000000 0.000310 0.004729 0.000703 -0.000266 0.000026 24 C 0.000002 0.003190 0.002996 -0.001127 0.001192 -0.000582 25 C 0.000009 -0.000332 -0.007847 0.007203 0.000567 -0.000493 26 C 0.008804 0.036323 0.074279 0.006019 0.020994 0.024738 27 C -0.000392 0.040370 0.018668 0.029553 -0.015928 0.032956 28 C 0.006238 -0.027575 -0.011521 0.017042 -0.011625 -0.038039 29 C -0.101543 0.016535 0.005657 -0.000781 0.000908 0.013239 30 C 0.337889 0.076561 -0.030063 -0.006343 0.003228 0.023229 31 C 0.038313 0.172220 -0.023031 -0.017853 0.016034 0.054990 32 H -0.000001 0.002009 -0.003585 0.000006 0.000003 -0.000060 33 H -0.003357 -0.045180 0.018229 0.000049 -0.000121 -0.000896 34 H -0.000130 -0.003643 0.019266 0.016096 -0.002094 0.000029 35 H -0.006407 -0.048644 0.011220 0.005268 -0.029104 -0.032518 36 H -0.000005 0.000955 -0.001302 -0.000937 0.000823 -0.000270 37 H 0.000000 0.000384 -0.001134 0.000393 -0.000248 0.000011 38 H -0.000000 -0.000021 -0.000063 -0.000036 0.000028 -0.000001 39 H 0.000000 0.000028 -0.000485 0.000193 -0.000030 -0.000015 40 H 0.000001 0.000297 -0.001846 -0.006481 0.001619 0.000516 41 H 0.001425 0.001823 -0.002533 -0.004422 0.001293 0.000986 42 H 0.003691 0.000256 -0.000025 -0.000078 0.000082 -0.000181 43 H 0.636741 -0.000134 0.000058 0.000233 0.000136 -0.000435 44 H -0.000134 0.789576 -0.118406 -0.000745 0.000844 0.003856 45 H 0.000058 -0.118406 0.709115 0.001424 -0.002151 -0.000742 46 H 0.000233 -0.000745 0.001424 0.606734 -0.021195 -0.042562 47 H 0.000136 0.000844 -0.002151 -0.021195 0.545870 0.002342 48 H -0.000435 0.003856 -0.000742 -0.042562 0.002342 0.584241 Mulliken charges: 1 1 S -0.672624 2 F -0.299113 3 F -0.319833 4 O -0.437309 5 N 0.643875 6 N -0.459544 7 N -0.431276 8 N 0.011866 9 N -0.322232 10 C 0.286849 11 C 0.216094 12 C -0.617113 13 C -0.340704 14 C -0.188757 15 C -0.518564 16 C 1.114869 17 C 0.584809 18 C -0.323782 19 C -0.683072 20 C 0.727315 21 C -0.180477 22 C -0.358027 23 C 0.970740 24 C -0.461231 25 C -0.012788 26 C 0.356382 27 C -0.134552 28 C -0.115220 29 C 0.083786 30 C -0.218216 31 C 0.286199 32 H 0.024432 33 H 0.019987 34 H 0.420648 35 H 0.147522 36 H 0.049329 37 H 0.046926 38 H 0.089536 39 H 0.099300 40 H 0.004144 41 H 0.081246 42 H 0.100678 43 H 0.091170 44 H 0.192564 45 H 0.168064 46 H 0.114458 47 H 0.083823 48 H 0.077822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.672624 2 F -0.299113 3 F -0.319833 4 O -0.016661 5 N 0.643875 6 N -0.459544 7 N -0.431276 8 N 0.011866 9 N -0.322232 10 C 0.311281 11 C 0.236081 12 C -0.256485 13 C -0.340704 14 C -0.041234 15 C -0.242461 16 C 1.114869 17 C 0.634138 18 C -0.323782 19 C -0.683072 20 C 0.727315 21 C -0.133551 22 C -0.268491 23 C 0.970740 24 C -0.361931 25 C -0.008644 26 C 0.356382 27 C -0.053306 28 C -0.115220 29 C 0.184463 30 C -0.127046 31 C 0.286199 Electronic spatial extent (au): = 100076.5001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0193 Y= 0.8638 Z= -2.1458 Tot= 12.2398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4978 YY= -201.6817 ZZ= -229.4107 XY= -96.3904 XZ= -90.5535 YZ= 8.9302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6989 YY= 8.5150 ZZ= -19.2139 XY= -96.3904 XZ= -90.5535 YZ= 8.9302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.1952 YYY= -5308.6630 ZZZ= -3932.0943 XYY= -988.4772 XXY= -1644.2662 XXZ= -1202.6589 XZZ= -1012.3725 YZZ= -1435.4280 YYZ= -1065.6000 XYZ= -556.8464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3708.8816 YYYY= -98665.2362 ZZZZ= -59906.3080 XXXY= -1995.9835 XXXZ= -2573.2103 YYYX= -11499.5298 YYYZ= -26089.9080 ZZZX= -12402.0923 ZZZY= -22864.3530 XXYY= -15670.2604 XXZZ= -10791.9521 YYZZ= -20534.1828 XXYZ= -8225.1833 YYXZ= -4861.8672 ZZXY= -5396.2950 N-N= 3.134644351214D+03 E-N=-1.048129919550D+04 KE= 1.792862412230D+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=water)\\gaussian input\\0,1\S,0,-2. 902679,8.103436,6.707366\F,0,-1.697007,11.031332,3.033308\F,0,2.321696 ,9.168305,-0.073668\O,0,1.177109,8.315093,4.493239\N,0,1.079487,11.286 96,4.98048\N,0,2.36576,11.070367,5.323376\N,0,2.157508,13.025864,4.211 452\N,0,-0.480709,7.326351,6.511796\N,0,3.577534,4.015284,12.02815\C,0 ,2.968063,12.140471,4.841995\C,0,0.97623,12.449071,4.316283\C,0,0.0469 26,10.313924,5.241098\C,0,0.063435,9.133614,4.239871\C,0,-1.258349,8.3 19582,4.396129\C,0,-1.263067,7.08996,3.487267\C,0,-1.428185,7.895643,5 .824562\C,0,-2.170574,7.374894,8.072491\C,0,-0.877303,7.027782,7.79551 \C,0,2.820978,4.52528,11.312736\C,0,0.069024,6.38515,8.712402\C,0,-0.2 0976,6.26977,10.0784\C,0,0.686068,5.658931,10.933822\C,0,1.889902,5.15 3164,10.432327\C,0,2.181767,5.265498,9.070251\C,0,1.275994,5.876083,8. 223174\C,0,0.193144,9.629453,2.812232\C,0,1.221579,9.170875,1.99545\C, 0,1.31826,9.627103,0.69406\C,0,0.425112,10.532912,0.153628\C,0,-0.6031 45,11.000356,0.960304\C,0,-0.697122,10.542545,2.259201\H,0,4.02892,12. 289722,4.956923\H,0,0.035995,12.825306,3.94906\H,0,0.990445,7.853044,5 .328562\H,0,-2.085185,8.975594,4.125573\H,0,-2.727366,7.232362,8.98226 1\H,0,-1.128293,6.670794,10.482296\H,0,0.46389,5.576443,11.987648\H,0, 3.111325,4.873573,8.683837\H,0,1.495427,5.957799,7.169225\H,0,1.937474 ,8.463538,2.38214\H,0,0.535754,10.864234,-0.867928\H,0,-1.327373,11.71 3801,0.596284\H,0,-0.907541,10.831619,5.20993\H,0,0.199403,9.921306,6. 243553\H,0,-0.412923,6.452162,3.721839\H,0,-2.17882,6.518866,3.627763\ H,0,-1.198165,7.387794,2.4423\\Version=ES64L-G16RevA.03\HF=-1797.97543 06\RMSD=3.560e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 1 days 17 hours 52 minutes 13.6 seconds. Elapsed time: 0 days 10 hours 29 minutes 4.8 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 05:54:44 2024.