Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12682.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= 12684. 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 1-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetonitrile_UV.c hk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= acetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetonitrile _UV ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74671 -1.56443 2.59978 F -3.55754 -0.95519 1.72997 F -6.92326 -0.95718 -1.51264 O -0.7828 0.32301 -1.21029 N -2.19047 1.98594 0.81554 N 1.56519 -1.04134 0.23371 N -1.98264 2.72925 -0.29233 N -3.80629 3.45464 0.811 N 8.667 0.76104 -1.74555 C -1.50398 -0.18157 -0.11333 C -0.86302 -1.54298 0.27275 C -1.38092 0.81401 1.05967 C -2.9686 -0.39409 -0.48707 C -0.7745 -2.47072 -0.93564 C 0.49344 -1.36097 0.88705 C -3.92961 -0.7731 0.44301 C -3.40721 -0.21335 -1.79596 C 2.65835 -0.93258 1.06196 C -5.26055 -0.96904 0.13388 C -4.73395 -0.39945 -2.15945 C -3.28627 2.42163 1.44954 C 2.39902 -1.17976 2.38281 C -5.63715 -0.7745 -1.18286 C 3.95575 -0.57292 0.48057 C -2.97668 3.59703 -0.24715 C 5.12096 -0.52872 1.25375 C 4.03698 -0.26544 -0.88152 C 6.33302 -0.1853 0.68763 C 5.24434 0.0786 -1.45933 C 6.40107 0.12085 -0.67577 C 7.65109 0.4742 -1.26573 H -1.51635 -1.98467 1.0258 H -0.33859 1.11579 1.14518 H -1.7052 0.37704 1.99892 H -0.10149 -2.04769 -1.67702 H -1.75617 -2.60709 -1.38616 H -0.39383 -3.44439 -0.6327 H -1.02678 1.25914 -1.30073 H -2.67946 0.07452 -2.53966 H -5.97176 -1.25871 0.89168 H -5.06692 -0.25837 -3.17668 H -3.65371 1.96799 2.35474 H 3.07373 -1.15849 3.22108 H -3.09869 4.35636 -1.0012 H 5.08604 -0.76885 2.30678 H 3.13723 -0.29971 -1.47715 H 7.22784 -0.15481 1.29199 H 5.2982 0.31522 -2.51208 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564434 2.599777 2 9 0 -3.557542 -0.955194 1.729969 3 9 0 -6.923255 -0.957183 -1.512641 4 8 0 -0.782797 0.323013 -1.210288 5 7 0 -2.190474 1.985942 0.815536 6 7 0 1.565188 -1.041342 0.233707 7 7 0 -1.982640 2.729247 -0.292325 8 7 0 -3.806290 3.454639 0.810997 9 7 0 8.667003 0.761043 -1.745551 10 6 0 -1.503977 -0.181571 -0.113332 11 6 0 -0.863019 -1.542983 0.272750 12 6 0 -1.380917 0.814006 1.059674 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774503 -2.470716 -0.935639 15 6 0 0.493436 -1.360966 0.887046 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407209 -0.213346 -1.795956 18 6 0 2.658349 -0.932583 1.061960 19 6 0 -5.260548 -0.969036 0.133875 20 6 0 -4.733951 -0.399452 -2.159452 21 6 0 -3.286272 2.421629 1.449543 22 6 0 2.399021 -1.179763 2.382812 23 6 0 -5.637145 -0.774503 -1.182857 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597027 -0.247151 26 6 0 5.120962 -0.528717 1.253753 27 6 0 4.036981 -0.265442 -0.881515 28 6 0 6.333023 -0.185301 0.687633 29 6 0 5.244344 0.078596 -1.459331 30 6 0 6.401073 0.120847 -0.675769 31 6 0 7.651087 0.474198 -1.265732 32 1 0 -1.516353 -1.984672 1.025796 33 1 0 -0.338586 1.115785 1.145175 34 1 0 -1.705198 0.377041 1.998915 35 1 0 -0.101486 -2.047687 -1.677021 36 1 0 -1.756170 -2.607088 -1.386158 37 1 0 -0.393834 -3.444389 -0.632697 38 1 0 -1.026783 1.259137 -1.300733 39 1 0 -2.679455 0.074519 -2.539658 40 1 0 -5.971759 -1.258711 0.891675 41 1 0 -5.066922 -0.258369 -3.176676 42 1 0 -3.653707 1.967989 2.354738 43 1 0 3.073732 -1.158490 3.221082 44 1 0 -3.098687 4.356357 -1.001202 45 1 0 5.086038 -0.768851 2.306782 46 1 0 3.137229 -0.299709 -1.477153 47 1 0 7.227841 -0.154814 1.291988 48 1 0 5.298199 0.315224 -2.512079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518676 4.240063 6.279773 0.000000 5 N 4.941227 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075649 4.858803 7 N 5.852289 4.488329 6.283997 2.841169 1.350205 8 N 7.008610 4.511431 5.880386 4.799394 2.183564 9 N 9.328494 12.824360 15.686386 9.475078 11.222493 10 C 3.786668 2.865900 5.650506 1.406420 2.456051 11 C 2.829618 3.119205 6.344860 2.384906 3.809208 12 C 3.543400 2.883931 6.361716 2.398239 1.445137 13 C 4.970093 2.361556 4.124099 2.411432 2.822549 14 C 3.954061 4.140964 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977141 4.290720 16 C 5.210161 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606256 3.605016 2.741938 3.624528 18 C 2.533474 6.251724 9.921507 4.310582 5.664768 19 C 6.520912 2.334082 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349996 4.127286 4.583659 21 C 5.785902 3.399288 5.780878 4.212633 1.338866 22 C 1.710317 5.996439 10.105886 5.029182 5.791503 23 C 7.462298 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066766 5.110337 6.666039 25 C 6.972038 4.996911 6.157738 4.057084 2.083992 26 C 4.692397 8.702017 12.365261 6.453783 7.744200 27 C 4.963131 8.060545 11.000164 4.866686 6.835928 28 C 6.063433 9.975093 13.459789 7.382099 8.796628 29 C 6.277311 9.418787 12.211722 6.037234 8.005592 30 C 6.748423 10.301430 13.394037 7.206564 8.917245 31 C 8.171207 11.689771 14.646544 8.435421 10.172186 32 H 2.788451 2.392099 6.060857 3.295995 4.032918 33 H 3.236866 3.872030 7.397232 2.524682 2.072516 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974479 6.910337 2.510427 5.181397 36 H 4.820706 3.960296 5.425583 3.092552 5.111947 37 H 3.909470 4.667690 7.042289 3.831217 5.900321 38 H 5.131452 4.526937 6.302806 0.971616 2.522106 39 H 6.390505 4.478958 4.486537 2.329439 3.892296 40 H 6.938939 2.573578 2.603267 5.817682 4.983140 41 H 8.298886 5.180633 2.589078 4.749570 5.408201 42 H 5.648160 2.990750 5.848350 4.863896 2.123798 43 H 2.442509 6.799893 11.062929 6.058441 6.586803 44 H 7.925268 5.990193 6.566780 4.655634 3.121579 45 H 4.421378 8.664809 12.603435 6.928577 7.922142 46 H 4.892390 7.452198 10.082007 3.978141 6.234183 47 H 6.760357 10.823905 14.448642 8.405952 9.670290 48 H 7.097905 9.901166 12.328091 6.218781 8.363285 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589587 10.927058 13.014393 0.000000 10 C 3.206153 2.955337 4.401937 10.344153 0.000000 11 C 2.479790 4.452506 5.824842 10.010165 1.553489 12 C 3.578278 2.420355 3.594053 10.432295 1.543457 13 C 4.636127 3.281043 4.147213 11.760328 1.526419 14 C 2.980710 5.377087 6.881301 10.012106 2.539391 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505318 4.074047 4.245519 12.877033 2.557950 17 C 5.434137 3.598494 4.517697 12.113570 2.540576 18 C 1.375803 6.064805 7.816793 6.845028 4.389794 19 C 6.826849 4.960204 4.705556 14.159876 3.846172 20 C 6.768928 4.565592 4.953599 13.457475 3.829727 21 C 6.083345 2.197314 1.321086 12.483868 3.520768 22 C 2.309348 6.452571 7.902795 7.752271 4.739253 23 C 7.345166 5.140498 5.021267 14.397332 4.310282 24 C 2.448499 6.838581 8.750984 5.378753 5.505861 25 C 6.509553 1.320304 1.352110 12.077392 4.057656 26 C 3.734542 7.966546 9.785652 4.820136 6.773422 27 C 2.820550 6.749159 8.844235 4.820512 5.594583 28 C 4.865296 8.865955 10.773581 3.501916 7.877825 29 C 4.202003 7.785702 9.923005 3.501750 6.886163 30 C 5.056047 8.788482 10.840429 2.586257 7.930801 31 C 6.448515 9.941904 12.019456 1.159565 9.250581 32 H 3.318610 4.916899 5.905595 10.905047 2.132824 33 H 3.018000 2.715249 4.196056 9.464818 2.150607 34 H 3.977838 3.295395 3.911182 11.034085 2.194111 35 H 2.727896 5.317445 7.084589 9.207609 2.809714 36 H 4.013346 5.451993 6.765724 10.959745 2.750785 37 H 3.219170 6.383881 7.831072 10.051013 3.485418 38 H 3.790122 2.022813 4.123747 9.716761 1.926986 39 H 5.191695 3.547342 4.890998 11.394912 2.708208 40 H 7.568734 5.763570 5.187623 15.010920 4.704396 41 H 7.498576 5.172826 5.592598 13.845866 4.699420 42 H 6.386839 3.221633 2.148615 13.041050 3.915778 43 H 3.348707 7.281856 8.626945 7.722482 5.747009 44 H 7.239605 2.096558 2.144263 12.325250 4.891237 45 H 4.094909 8.304111 9.957346 5.620079 7.044867 46 H 2.438929 6.065596 8.218468 5.636988 4.838880 47 H 5.828510 9.780635 11.619447 3.483766 8.844223 48 H 4.828559 7.985326 10.187761 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516098 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649100 1.392206 3.573095 4.871403 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431743 4.633042 6.126274 21 C 4.793240 2.523257 3.432145 5.994424 5.376860 22 C 3.901948 4.473672 6.137168 4.769689 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497112 24 C 4.919832 5.544273 6.993920 5.289855 3.574053 25 C 5.581897 3.464024 3.998325 6.491619 6.157095 26 C 6.148100 6.641913 8.275842 6.581892 4.716048 27 C 5.193692 5.855514 7.017854 5.293065 4.109099 28 C 7.334743 7.787291 9.377828 7.640357 5.960095 29 C 6.552061 7.126030 8.283788 6.557421 5.490806 30 C 7.512327 8.003224 9.385707 7.633651 6.287952 31 C 8.884028 9.332742 10.683536 8.931520 7.696379 32 H 1.090419 2.802158 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015114 35 H 2.153199 4.161217 3.517204 1.086992 2.720286 36 H 2.163796 4.222179 2.678755 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088449 2.727181 38 H 3.217848 2.427977 2.676909 3.756161 3.736627 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153941 5.039862 3.415770 5.640878 6.466005 41 H 5.587627 5.716929 3.413998 5.323682 6.974750 42 H 4.944647 2.859098 3.758274 6.230449 5.516780 43 H 4.933407 5.329758 7.130528 5.814566 3.485204 44 H 6.436100 4.443669 4.779954 7.212146 7.011178 45 H 6.334654 6.773642 8.533651 6.910541 4.843371 46 H 4.539810 5.299952 6.186299 4.506457 3.702073 47 H 8.272114 8.666216 10.353244 8.623412 6.853539 48 H 7.012048 7.590573 8.540710 6.864717 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380347 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420967 0.000000 21 C 3.410764 4.182222 6.836628 4.138279 4.804073 22 C 6.631723 7.218613 1.368576 7.985682 8.492369 23 C 2.357780 2.379790 8.595313 1.383276 1.382086 24 C 7.887988 7.715248 1.466499 9.231320 9.083542 25 C 4.525752 4.135589 7.347429 5.119586 4.766207 26 C 9.090095 9.062554 2.502869 10.451017 10.430052 27 C 8.091885 7.500325 2.474429 9.379238 8.864555 28 C 10.282360 10.051921 3.768525 11.633219 11.429334 29 C 9.407745 8.663020 3.750568 10.676544 10.014243 30 C 10.429466 9.877697 4.258803 11.740391 11.245478 31 C 11.772342 11.092329 5.685474 13.067216 12.447938 32 H 2.762487 3.830825 4.305385 3.980708 4.797047 33 H 4.117812 4.453458 3.631027 5.440121 5.704011 34 H 2.948165 4.200767 4.651187 4.234479 5.202721 35 H 4.557806 3.782427 4.045017 5.573038 4.940562 36 H 3.381298 2.936642 5.318386 4.156246 3.786663 37 H 4.560109 4.568724 4.300797 5.513611 5.517177 38 H 3.949307 2.842513 4.895524 4.994759 4.151073 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078885 3.402921 41 H 3.828910 2.159412 8.837444 3.391502 1.079592 42 H 3.353271 4.695449 7.065879 4.017498 5.210529 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393287 4.648549 8.085356 5.858486 5.160751 45 H 9.206276 9.448613 2.733142 10.574187 10.794252 46 H 7.338344 6.552768 2.660254 8.577066 7.901326 47 H 11.206770 11.074435 4.640915 12.568375 12.452179 48 H 9.750354 8.750791 4.615147 10.960727 10.063754 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761449 8.801034 0.000000 24 C 7.896401 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202296 8.122604 0.000000 26 C 8.912040 3.017880 11.033329 1.399100 9.211206 27 C 8.141512 3.764934 9.692196 1.398721 8.031971 28 C 9.995370 4.397608 12.129749 2.417550 10.092098 29 C 9.312506 4.943824 10.918380 2.418299 9.024079 30 C 10.181120 5.202204 12.082114 2.792497 10.010486 31 C 11.436391 6.605426 13.347031 4.219188 11.123805 32 H 4.767354 4.221318 4.829450 5.677519 5.908326 33 H 3.238321 3.780976 6.088321 4.662056 3.880037 34 H 2.642337 4.406317 5.187479 5.937520 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692746 5.909592 5.329500 7.510079 38 H 3.744422 5.590427 5.040340 5.599566 3.221470 39 H 4.668070 7.182956 3.362986 7.318943 4.213312 40 H 4.589985 8.502922 2.156411 9.959657 5.817697 41 H 5.635158 9.353993 2.137022 9.740792 5.274021 42 H 1.077115 6.822364 4.895903 8.238482 3.143558 43 H 7.510343 1.076283 9.768393 2.937898 8.441036 44 H 3.128020 8.504409 5.727346 8.732615 1.077061 45 H 9.000533 2.719318 11.276713 2.156614 9.517926 46 H 7.565223 4.027254 8.792137 2.139464 7.353731 47 H 10.826332 5.055484 13.115515 3.397026 10.980781 48 H 9.686306 5.882192 11.069602 3.398077 9.185520 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397776 0.000000 31 C 3.708797 3.708969 2.447012 2.446711 1.426691 32 H 6.798950 6.118260 8.060074 7.492660 8.367447 33 H 5.702880 5.016059 6.812675 6.247265 7.051861 34 H 6.926191 6.456182 8.163865 7.768183 8.539977 35 H 6.178242 4.575602 7.103730 5.757288 6.927360 36 H 7.653999 6.268857 8.694867 7.498363 8.630579 37 H 6.517117 5.458913 7.590490 6.699537 7.673560 38 H 6.893228 5.304884 7.759301 6.383249 7.540513 39 H 8.694847 6.926437 9.576412 7.997107 9.269963 40 H 11.122610 10.213014 12.353198 11.537616 12.547790 41 H 11.112820 9.388763 12.037316 10.458730 11.743647 42 H 9.189153 8.637606 10.351361 9.863683 10.662763 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824022 8.502535 10.603583 9.386974 10.406291 45 H 1.080627 3.393992 2.125358 3.863526 3.378830 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140141 3.862375 1.080219 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150848 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370124 3.318768 0.000000 34 H 9.909966 2.561310 1.772637 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719849 4.512909 1.770737 37 H 8.970887 2.478189 4.894800 4.821658 1.768292 38 H 8.713368 4.021780 2.544923 3.482243 3.454396 39 H 10.416464 4.278497 4.487972 4.651811 3.448743 40 H 13.901054 4.516154 6.118426 4.701618 6.456066 41 H 12.881619 5.766059 6.551630 6.204166 5.486910 42 H 11.964012 4.685926 3.630334 2.540554 6.708130 43 H 6.614329 5.154681 4.596263 5.166209 5.904582 44 H 11.432357 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834524 5.858987 6.894109 6.664571 46 H 4.584599 5.546141 4.578375 5.999178 3.685736 47 H 2.667719 8.937571 7.673773 8.976737 8.131237 48 H 2.667346 8.015248 6.766812 8.330694 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767692 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381088 0.000000 40 H 4.977734 6.181759 5.966490 4.938706 0.000000 41 H 4.436611 6.201637 4.705817 2.493312 4.286128 42 H 6.206954 6.988947 4.556936 5.337556 4.233853 43 H 6.830304 5.665771 6.565513 8.234415 9.341150 44 H 7.102120 8.264603 3.738352 4.569107 6.585326 45 H 7.989539 6.769641 7.381970 9.192504 11.158735 46 H 5.410881 4.803179 4.449733 5.924760 9.460692 47 H 9.690127 8.521481 8.766999 10.624906 13.251727 48 H 7.718272 7.075734 6.508742 7.981332 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392871 7.468859 0.000000 44 H 5.468302 4.156282 9.291931 0.000000 45 H 11.550390 9.158370 2.244357 10.207852 0.000000 46 H 8.378435 8.120508 4.776500 7.796931 4.282069 47 H 13.082082 11.137496 4.688858 11.499851 2.448299 48 H 10.402232 10.322507 6.323703 9.440403 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291314 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): 0.2900744 0.0620331 0.0603209 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 3115.4066102539 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 = 3115.3667940564 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.10D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.92D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3315 2779. Error on total polarization charges = 0.02193 SCF Done: E(RPW6B95D3) = -1797.97360439 A.U. after 15 cycles NFock= 15 Conv=0.63D-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 0.15641977D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3315 2779. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 9 New state 5 was old state 8 New state 6 was old state 4 New state 7 was old state 5 New state 8 was old state 15 New state 9 was old state 10 New state 10 was old state 7 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 New state 9 was old state 10 New state 10 was old state 9 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 132 NMult 120 NNew 12 Iteration 7 Dimension 136 NMult 132 NNew 4 Iteration 8 Dimension 140 NMult 136 NNew 4 Iteration 9 Dimension 142 NMult 140 NNew 2 Convergence on energies, max DE= 7.81D-06. *********************************************************************** 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 -2.3550 -0.5988 1.1741 7.2834 0.7372 2 -0.6527 -0.0025 -0.2479 0.4874 0.0552 3 -0.8916 -0.0460 -0.0082 0.7971 0.0971 4 0.4108 0.1045 -0.1188 0.1938 0.0239 5 -0.6971 -0.1058 0.1417 0.5172 0.0650 6 0.1754 -0.0515 0.2953 0.1206 0.0156 7 0.7248 0.2052 -0.4957 0.8132 0.1070 8 -0.2415 0.0572 -0.1640 0.0885 0.0117 9 0.2022 -0.1946 0.7050 0.5758 0.0771 10 0.2923 -0.0528 -0.1668 0.1160 0.0157 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3615 0.0917 -0.1801 0.1715 0.7532 2 0.1116 0.0003 0.0428 0.0143 0.0561 3 0.1650 0.0083 0.0030 0.0273 0.0996 4 -0.0767 -0.0200 0.0225 0.0068 0.0245 5 0.1331 0.0195 -0.0270 0.0188 0.0665 6 -0.0348 0.0102 -0.0595 0.0049 0.0167 7 -0.1449 -0.0408 0.0988 0.0324 0.1095 8 0.0480 -0.0089 0.0334 0.0035 0.0117 9 -0.0417 0.0406 -0.1428 0.0238 0.0789 10 -0.0599 0.0111 0.0351 0.0049 0.0163 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1538 1.6474 1.1366 2 -0.1948 0.4934 0.3312 3 -0.2597 1.0925 0.5687 4 0.1473 -0.1142 -0.2313 5 0.2013 0.5558 0.3730 6 0.0269 -0.0320 0.0176 7 0.1802 -1.5628 -0.6781 8 0.2176 -0.3085 -0.2040 9 0.1316 1.6328 0.1706 10 0.1569 -0.5284 -0.2818 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.4739 -0.2899 -0.5328 0.5413 -1.2739 0.2898 2 0.6951 -0.0538 0.1988 -0.0201 0.0183 -0.1443 3 0.1238 -0.1082 0.5132 0.0820 -0.9033 -0.2747 4 -1.1151 0.0563 0.1020 -0.0956 0.1525 -0.1057 5 1.4802 -0.0471 0.0107 0.1262 -0.4179 -0.0814 6 0.6762 -0.0804 0.1381 0.0423 0.3717 0.0474 7 -1.6489 0.1397 -0.0260 -0.3145 1.1575 -0.0620 8 0.4851 0.0720 -0.0206 -0.0198 0.2504 -0.0640 9 -0.1363 -0.0415 -0.0742 0.1740 -1.1170 0.1220 10 -0.4261 0.0195 0.0191 -0.1348 0.1974 -0.0867 <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 -79.8094 123.6467 -34.7028 3.0448 89.86 2 28.0102 -47.4644 -11.4617 -10.3053 95.70 3 35.7570 -167.7216 7.8299 -41.3783 98.88 4 -3.8441 -11.9364 -38.5706 -18.1170 125.49 5 10.3780 17.4534 75.6093 34.4803 73.28 6 -14.0135 -2.0301 7.6180 -2.8085 136.95 7 22.9656 -95.0286 -33.2817 -35.1149 95.47 8 -4.4026 2.1776 24.9213 7.5654 75.42 9 109.7241 -17.7437 36.1329 42.7044 81.76 10 -39.5789 -16.3487 -31.8672 -29.2649 125.31 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) 1 256.0959 697.6311 -943.7187 3.3361 2 -89.9200 0.8711 58.0539 -10.3317 3 -163.7335 35.5042 3.3179 -41.6371 4 -42.7754 8.4458 -19.4338 -17.9211 5 99.2397 41.5856 -37.3839 34.4804 6 -3.3407 -1.1662 -3.6758 -2.7276 7 -92.3591 226.8325 -237.6853 -34.4040 8 37.1630 12.4763 -23.6632 8.6587 9 -18.8171 224.7065 -85.0645 40.2750 10 -32.4367 -19.7213 -33.2494 -28.4691 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8513 -0.0549 -0.2115 1.1177 0.7452 2 -0.0728 -0.0000 -0.0106 0.0834 0.0556 3 -0.1471 -0.0004 -0.0000 0.1475 0.0983 4 -0.0315 -0.0021 -0.0027 0.0362 0.0242 5 -0.0928 -0.0021 -0.0038 0.0986 0.0658 6 -0.0061 -0.0005 -0.0176 0.0242 0.0161 7 -0.1050 -0.0084 -0.0490 0.1624 0.1082 8 -0.0116 -0.0005 -0.0055 0.0176 0.0117 9 -0.0084 -0.0079 -0.1007 0.1170 0.0780 10 -0.0175 -0.0006 -0.0059 0.0240 0.0160 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1316 eV 300.09 nm f=0.7372 =0.000 113 -> 114 0.69971 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82177210 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 4.6208 eV 268.32 nm f=0.0552 =0.000 110 -> 114 -0.38190 113 -> 115 0.54685 113 -> 117 -0.16686 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9736 eV 249.29 nm f=0.0971 =0.000 107 -> 114 0.10066 109 -> 114 -0.10741 110 -> 114 0.37708 112 -> 114 -0.11415 113 -> 115 0.40275 113 -> 117 0.28821 113 -> 118 0.19581 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.0270 eV 246.64 nm f=0.0239 =0.000 107 -> 114 0.13605 108 -> 114 0.29891 109 -> 114 0.17022 112 -> 114 0.55092 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1297 eV 241.70 nm f=0.0650 =0.000 108 -> 114 0.38200 108 -> 115 -0.11165 109 -> 114 0.36748 111 -> 114 -0.11314 112 -> 114 -0.38132 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2756 eV 235.01 nm f=0.0156 =0.000 111 -> 115 0.12353 111 -> 117 0.20562 111 -> 118 -0.20100 112 -> 116 0.48270 113 -> 116 0.33923 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3707 eV 230.85 nm f=0.1070 =0.000 107 -> 114 0.29826 108 -> 114 0.11513 110 -> 114 -0.20975 111 -> 114 0.47159 112 -> 114 -0.15726 113 -> 115 -0.10102 113 -> 117 0.20742 113 -> 118 0.11495 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4155 eV 228.94 nm f=0.0117 =0.000 111 -> 114 -0.15922 113 -> 117 0.10642 113 -> 119 0.26689 113 -> 121 0.46737 113 -> 122 -0.25466 113 -> 123 -0.17554 113 -> 126 0.10518 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4669 eV 226.79 nm f=0.0771 =0.000 107 -> 114 -0.11754 110 -> 114 0.30519 111 -> 114 0.36623 113 -> 116 0.28117 113 -> 117 -0.30888 113 -> 119 0.14312 113 -> 121 0.13673 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5145 eV 224.83 nm f=0.0157 =0.000 107 -> 114 0.17714 111 -> 114 -0.24178 112 -> 116 -0.23061 113 -> 116 0.47121 113 -> 118 0.21443 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27114 -24.90378 -24.89786 -19.30347 -14.56496 Alpha occ. eigenvalues -- -14.50414 -14.47182 -14.47146 -14.46858 -10.40347 Alpha occ. eigenvalues -- -10.39990 -10.38869 -10.37370 -10.37298 -10.35587 Alpha occ. eigenvalues -- -10.35390 -10.34799 -10.34741 -10.34723 -10.33613 Alpha occ. eigenvalues -- -10.33317 -10.32813 -10.32461 -10.32454 -10.32387 Alpha occ. eigenvalues -- -10.31946 -10.31878 -10.31658 -10.31272 -10.31245 Alpha occ. eigenvalues -- -10.28569 -8.08490 -6.02053 -6.01719 -6.01480 Alpha occ. eigenvalues -- -1.28936 -1.28568 -1.13495 -1.08204 -1.01182 Alpha occ. eigenvalues -- -0.95391 -0.95313 -0.91752 -0.91474 -0.89087 Alpha occ. eigenvalues -- -0.86055 -0.83844 -0.83274 -0.80681 -0.80026 Alpha occ. eigenvalues -- -0.79821 -0.77861 -0.75970 -0.70525 -0.68867 Alpha occ. eigenvalues -- -0.67369 -0.67014 -0.66971 -0.65813 -0.63773 Alpha occ. eigenvalues -- -0.63163 -0.61675 -0.60436 -0.58937 -0.57791 Alpha occ. eigenvalues -- -0.57341 -0.56621 -0.55595 -0.54568 -0.52974 Alpha occ. eigenvalues -- -0.52832 -0.52019 -0.51039 -0.50650 -0.50301 Alpha occ. eigenvalues -- -0.49239 -0.48738 -0.47887 -0.47793 -0.46775 Alpha occ. eigenvalues -- -0.46541 -0.46276 -0.45942 -0.45737 -0.45056 Alpha occ. eigenvalues -- -0.44069 -0.43062 -0.42878 -0.42386 -0.41898 Alpha occ. eigenvalues -- -0.40663 -0.40517 -0.39720 -0.39424 -0.39068 Alpha occ. eigenvalues -- -0.39020 -0.38701 -0.38273 -0.37996 -0.37305 Alpha occ. eigenvalues -- -0.36338 -0.35681 -0.33162 -0.32355 -0.31903 Alpha occ. eigenvalues -- -0.31872 -0.30625 -0.30231 -0.29855 -0.29371 Alpha occ. eigenvalues -- -0.28752 -0.27541 -0.24923 Alpha virt. eigenvalues -- -0.07035 -0.03713 -0.02718 -0.02100 -0.01449 Alpha virt. eigenvalues -- -0.01113 -0.00638 -0.00413 0.00451 0.00643 Alpha virt. eigenvalues -- 0.00994 0.01109 0.01760 0.02258 0.02495 Alpha virt. eigenvalues -- 0.02566 0.02694 0.02838 0.02951 0.03324 Alpha virt. eigenvalues -- 0.03407 0.03702 0.04420 0.04649 0.04892 Alpha virt. eigenvalues -- 0.05138 0.05465 0.05581 0.05763 0.06367 Alpha virt. eigenvalues -- 0.06713 0.06900 0.07251 0.07518 0.07853 Alpha virt. eigenvalues -- 0.08170 0.08323 0.08668 0.09106 0.09511 Alpha virt. eigenvalues -- 0.09763 0.09848 0.10053 0.10329 0.10684 Alpha virt. eigenvalues -- 0.11042 0.11226 0.11393 0.11601 0.11826 Alpha virt. eigenvalues -- 0.12017 0.12083 0.12284 0.12452 0.12650 Alpha virt. eigenvalues -- 0.12766 0.13057 0.13088 0.13219 0.13455 Alpha virt. eigenvalues -- 0.13605 0.13728 0.13945 0.14126 0.14348 Alpha virt. eigenvalues -- 0.14547 0.14722 0.14831 0.15084 0.15145 Alpha virt. eigenvalues -- 0.15452 0.15798 0.15960 0.16475 0.16590 Alpha virt. eigenvalues -- 0.16747 0.16891 0.17034 0.17211 0.17351 Alpha virt. eigenvalues -- 0.17479 0.17735 0.17915 0.18231 0.18275 Alpha virt. eigenvalues -- 0.18530 0.18941 0.19101 0.19263 0.19466 Alpha virt. eigenvalues -- 0.19672 0.19802 0.20036 0.20275 0.20663 Alpha virt. eigenvalues -- 0.20825 0.20996 0.21350 0.21537 0.21641 Alpha virt. eigenvalues -- 0.22032 0.22285 0.22583 0.22997 0.23162 Alpha virt. eigenvalues -- 0.23368 0.23569 0.23677 0.24063 0.24197 Alpha virt. eigenvalues -- 0.24468 0.24564 0.24902 0.25181 0.25295 Alpha virt. eigenvalues -- 0.25348 0.25933 0.25990 0.26315 0.26329 Alpha virt. eigenvalues -- 0.26564 0.26877 0.27012 0.27228 0.27365 Alpha virt. eigenvalues -- 0.27592 0.27643 0.28071 0.28189 0.28471 Alpha virt. eigenvalues -- 0.28555 0.28843 0.29080 0.29158 0.29281 Alpha virt. eigenvalues -- 0.29635 0.30010 0.30192 0.30397 0.30708 Alpha virt. eigenvalues -- 0.30796 0.30912 0.31153 0.31515 0.32029 Alpha virt. eigenvalues -- 0.32161 0.32389 0.32808 0.32973 0.33169 Alpha virt. eigenvalues -- 0.33606 0.33689 0.34336 0.34551 0.34860 Alpha virt. eigenvalues -- 0.35009 0.35482 0.35554 0.35833 0.36171 Alpha virt. eigenvalues -- 0.36264 0.36582 0.36913 0.37297 0.37557 Alpha virt. eigenvalues -- 0.37866 0.37908 0.38507 0.38750 0.39092 Alpha virt. eigenvalues -- 0.39413 0.39924 0.39965 0.40128 0.40471 Alpha virt. eigenvalues -- 0.40854 0.41097 0.41333 0.41564 0.41689 Alpha virt. eigenvalues -- 0.41998 0.42263 0.42916 0.43099 0.43402 Alpha virt. eigenvalues -- 0.43824 0.44139 0.44525 0.44735 0.45337 Alpha virt. eigenvalues -- 0.45536 0.46007 0.46545 0.46745 0.46878 Alpha virt. eigenvalues -- 0.46913 0.47162 0.47658 0.48210 0.48276 Alpha virt. eigenvalues -- 0.48495 0.48567 0.49189 0.49818 0.50086 Alpha virt. eigenvalues -- 0.50712 0.50927 0.51210 0.51426 0.51691 Alpha virt. eigenvalues -- 0.52148 0.52851 0.52895 0.53617 0.53766 Alpha virt. eigenvalues -- 0.54213 0.54339 0.54830 0.55055 0.55359 Alpha virt. eigenvalues -- 0.56013 0.56291 0.56602 0.56863 0.57432 Alpha virt. eigenvalues -- 0.57520 0.57980 0.58111 0.58669 0.58999 Alpha virt. eigenvalues -- 0.59215 0.59567 0.59849 0.59923 0.60508 Alpha virt. eigenvalues -- 0.60546 0.61217 0.61536 0.61830 0.62109 Alpha virt. eigenvalues -- 0.62602 0.62941 0.62997 0.63256 0.63557 Alpha virt. eigenvalues -- 0.63992 0.64158 0.64652 0.64843 0.65052 Alpha virt. eigenvalues -- 0.65765 0.66365 0.66508 0.66650 0.67091 Alpha virt. eigenvalues -- 0.67360 0.68024 0.68303 0.68442 0.68910 Alpha virt. eigenvalues -- 0.69264 0.69646 0.69697 0.70087 0.70477 Alpha virt. eigenvalues -- 0.70674 0.70817 0.71371 0.71994 0.72278 Alpha virt. eigenvalues -- 0.72539 0.72703 0.72972 0.73335 0.73881 Alpha virt. eigenvalues -- 0.74204 0.74369 0.74612 0.74945 0.75249 Alpha virt. eigenvalues -- 0.75567 0.75849 0.76281 0.76591 0.76813 Alpha virt. eigenvalues -- 0.77036 0.77369 0.77517 0.77880 0.78042 Alpha virt. eigenvalues -- 0.78649 0.78805 0.79375 0.79479 0.79664 Alpha virt. eigenvalues -- 0.80518 0.80656 0.81191 0.81639 0.81873 Alpha virt. eigenvalues -- 0.82003 0.82522 0.82602 0.83329 0.83576 Alpha virt. eigenvalues -- 0.84087 0.84219 0.84435 0.84920 0.85259 Alpha virt. eigenvalues -- 0.85367 0.86067 0.86151 0.86573 0.86853 Alpha virt. eigenvalues -- 0.87295 0.88024 0.88264 0.88313 0.88835 Alpha virt. eigenvalues -- 0.89351 0.89527 0.89826 0.90047 0.90237 Alpha virt. eigenvalues -- 0.90855 0.91219 0.91387 0.91567 0.91690 Alpha virt. eigenvalues -- 0.92065 0.92468 0.92938 0.93149 0.93216 Alpha virt. eigenvalues -- 0.93800 0.94150 0.94584 0.94640 0.94992 Alpha virt. eigenvalues -- 0.95396 0.95672 0.96184 0.96377 0.96567 Alpha virt. eigenvalues -- 0.97037 0.97473 0.97756 0.98276 0.98347 Alpha virt. eigenvalues -- 0.98769 0.99260 0.99665 1.00384 1.00766 Alpha virt. eigenvalues -- 1.01087 1.01595 1.02038 1.02277 1.02819 Alpha virt. eigenvalues -- 1.03496 1.03818 1.04524 1.04829 1.05177 Alpha virt. eigenvalues -- 1.05528 1.05860 1.06306 1.06480 1.06952 Alpha virt. eigenvalues -- 1.07586 1.07912 1.08298 1.08843 1.09333 Alpha virt. eigenvalues -- 1.10065 1.10499 1.11036 1.11409 1.11715 Alpha virt. eigenvalues -- 1.12011 1.13088 1.13137 1.13333 1.13986 Alpha virt. eigenvalues -- 1.14872 1.15538 1.15670 1.16124 1.16619 Alpha virt. eigenvalues -- 1.16822 1.17809 1.18549 1.18943 1.19506 Alpha virt. eigenvalues -- 1.19627 1.20826 1.20946 1.21134 1.21528 Alpha virt. eigenvalues -- 1.21663 1.22458 1.22979 1.23762 1.23934 Alpha virt. eigenvalues -- 1.24319 1.25016 1.25438 1.25680 1.26654 Alpha virt. eigenvalues -- 1.27534 1.27997 1.28078 1.28649 1.28919 Alpha virt. eigenvalues -- 1.29392 1.30090 1.30364 1.30692 1.31558 Alpha virt. eigenvalues -- 1.31935 1.32222 1.33138 1.34069 1.34442 Alpha virt. eigenvalues -- 1.34642 1.34942 1.35780 1.36364 1.37105 Alpha virt. eigenvalues -- 1.37218 1.38253 1.38539 1.39120 1.40095 Alpha virt. eigenvalues -- 1.40282 1.41768 1.42690 1.42878 1.43699 Alpha virt. eigenvalues -- 1.43867 1.44206 1.44525 1.44781 1.45038 Alpha virt. eigenvalues -- 1.45332 1.46154 1.46565 1.47110 1.47546 Alpha virt. eigenvalues -- 1.47836 1.48409 1.49228 1.50346 1.51195 Alpha virt. eigenvalues -- 1.51698 1.52239 1.53101 1.53722 1.54002 Alpha virt. eigenvalues -- 1.54584 1.55363 1.56070 1.56236 1.57058 Alpha virt. eigenvalues -- 1.57343 1.58372 1.59528 1.60126 1.61055 Alpha virt. eigenvalues -- 1.61439 1.62118 1.62644 1.62962 1.64092 Alpha virt. eigenvalues -- 1.64738 1.65702 1.66445 1.66804 1.67469 Alpha virt. eigenvalues -- 1.68730 1.68970 1.70052 1.71675 1.71921 Alpha virt. eigenvalues -- 1.73230 1.73694 1.74795 1.74897 1.75457 Alpha virt. eigenvalues -- 1.76575 1.77092 1.78019 1.78405 1.79651 Alpha virt. eigenvalues -- 1.80238 1.80539 1.81115 1.81804 1.82274 Alpha virt. eigenvalues -- 1.84559 1.84830 1.85566 1.86994 1.87527 Alpha virt. eigenvalues -- 1.88931 1.89706 1.90133 1.90849 1.92043 Alpha virt. eigenvalues -- 1.92272 1.93656 1.93871 1.94746 1.96532 Alpha virt. eigenvalues -- 1.97032 1.97540 1.98802 1.99456 1.99555 Alpha virt. eigenvalues -- 2.00496 2.00938 2.02117 2.02554 2.04091 Alpha virt. eigenvalues -- 2.04568 2.04972 2.05593 2.05990 2.07999 Alpha virt. eigenvalues -- 2.08924 2.09839 2.10379 2.10885 2.12417 Alpha virt. eigenvalues -- 2.12954 2.13292 2.14043 2.15330 2.16740 Alpha virt. eigenvalues -- 2.18231 2.18954 2.19818 2.20301 2.21395 Alpha virt. eigenvalues -- 2.24236 2.24935 2.26064 2.26659 2.28370 Alpha virt. eigenvalues -- 2.29048 2.29688 2.30951 2.31147 2.32172 Alpha virt. eigenvalues -- 2.33017 2.34014 2.34736 2.36198 2.37185 Alpha virt. eigenvalues -- 2.38964 2.39876 2.40956 2.42089 2.42829 Alpha virt. eigenvalues -- 2.43708 2.45480 2.47238 2.47300 2.48242 Alpha virt. eigenvalues -- 2.49083 2.50646 2.51342 2.51714 2.53819 Alpha virt. eigenvalues -- 2.54103 2.55132 2.56814 2.57372 2.58034 Alpha virt. eigenvalues -- 2.58774 2.59006 2.60632 2.63080 2.63728 Alpha virt. eigenvalues -- 2.65212 2.65875 2.66934 2.67336 2.68691 Alpha virt. eigenvalues -- 2.71378 2.72808 2.74816 2.76700 2.77728 Alpha virt. eigenvalues -- 2.78764 2.79047 2.80671 2.81296 2.83551 Alpha virt. eigenvalues -- 2.84735 2.85687 2.87592 2.88241 2.88913 Alpha virt. eigenvalues -- 2.89843 2.90600 2.90762 2.91291 2.91680 Alpha virt. eigenvalues -- 2.91999 2.94108 2.94802 2.95528 2.95723 Alpha virt. eigenvalues -- 2.96084 2.96881 2.98694 2.99416 3.00234 Alpha virt. eigenvalues -- 3.00990 3.02454 3.02926 3.03558 3.04473 Alpha virt. eigenvalues -- 3.06693 3.06973 3.09427 3.10123 3.10682 Alpha virt. eigenvalues -- 3.12578 3.12878 3.13552 3.13705 3.14937 Alpha virt. eigenvalues -- 3.15404 3.15973 3.16598 3.18378 3.19032 Alpha virt. eigenvalues -- 3.19628 3.19977 3.21480 3.21740 3.22536 Alpha virt. eigenvalues -- 3.23324 3.24335 3.24955 3.25705 3.26423 Alpha virt. eigenvalues -- 3.26912 3.27551 3.30303 3.30568 3.31321 Alpha virt. eigenvalues -- 3.32119 3.32258 3.33493 3.33525 3.33901 Alpha virt. eigenvalues -- 3.35070 3.36005 3.36534 3.37110 3.38121 Alpha virt. eigenvalues -- 3.38803 3.39437 3.39685 3.39936 3.40252 Alpha virt. eigenvalues -- 3.41101 3.42250 3.42565 3.43063 3.43382 Alpha virt. eigenvalues -- 3.44081 3.44298 3.44900 3.45538 3.45758 Alpha virt. eigenvalues -- 3.47146 3.47383 3.48044 3.48421 3.48963 Alpha virt. eigenvalues -- 3.49158 3.49430 3.50556 3.51197 3.51998 Alpha virt. eigenvalues -- 3.52591 3.53510 3.54670 3.54931 3.56225 Alpha virt. eigenvalues -- 3.56691 3.57059 3.58127 3.58310 3.58430 Alpha virt. eigenvalues -- 3.59040 3.59196 3.59371 3.60556 3.61271 Alpha virt. eigenvalues -- 3.61795 3.62384 3.63377 3.64151 3.64245 Alpha virt. eigenvalues -- 3.64644 3.64889 3.65808 3.66023 3.66489 Alpha virt. eigenvalues -- 3.67039 3.67288 3.68286 3.68711 3.69023 Alpha virt. eigenvalues -- 3.69586 3.70438 3.71742 3.72066 3.72469 Alpha virt. eigenvalues -- 3.73920 3.74565 3.75253 3.75323 3.75908 Alpha virt. eigenvalues -- 3.76711 3.77392 3.78197 3.78659 3.80281 Alpha virt. eigenvalues -- 3.81416 3.82120 3.83077 3.83591 3.84322 Alpha virt. eigenvalues -- 3.84570 3.85783 3.86161 3.87336 3.87916 Alpha virt. eigenvalues -- 3.88936 3.89227 3.90537 3.91460 3.91850 Alpha virt. eigenvalues -- 3.93308 3.94626 3.95873 3.97560 3.98076 Alpha virt. eigenvalues -- 3.99140 3.99575 4.00258 4.02090 4.03074 Alpha virt. eigenvalues -- 4.03792 4.04452 4.06326 4.06728 4.07196 Alpha virt. eigenvalues -- 4.08801 4.08839 4.09822 4.11328 4.11704 Alpha virt. eigenvalues -- 4.12755 4.12971 4.14553 4.15458 4.16418 Alpha virt. eigenvalues -- 4.17794 4.20031 4.20942 4.21376 4.23778 Alpha virt. eigenvalues -- 4.24400 4.25319 4.27003 4.30467 4.32127 Alpha virt. eigenvalues -- 4.37885 4.38722 4.39915 4.42371 4.51091 Alpha virt. eigenvalues -- 4.52504 4.52905 4.55756 4.56641 4.56955 Alpha virt. eigenvalues -- 4.65741 4.67331 4.68807 4.76226 4.78399 Alpha virt. eigenvalues -- 4.80091 4.81387 4.82313 4.84220 4.86779 Alpha virt. eigenvalues -- 4.87519 4.94583 5.00175 5.01914 5.02483 Alpha virt. eigenvalues -- 5.03414 5.06540 5.07623 5.07899 5.10143 Alpha virt. eigenvalues -- 5.10271 5.12585 5.14209 5.17281 5.17873 Alpha virt. eigenvalues -- 5.21755 5.24019 5.26261 5.28417 5.29041 Alpha virt. eigenvalues -- 5.33284 5.34903 5.38931 5.42221 5.45225 Alpha virt. eigenvalues -- 5.53321 5.54120 5.58695 5.65783 5.68597 Alpha virt. eigenvalues -- 5.73636 5.78557 5.94123 5.95265 6.38519 Alpha virt. eigenvalues -- 6.50227 6.53654 6.66499 6.78885 6.89947 Alpha virt. eigenvalues -- 7.00153 7.08077 7.18788 7.25516 7.47504 Alpha virt. eigenvalues -- 8.20334 8.21891 8.23640 8.24853 8.26735 Alpha virt. eigenvalues -- 8.26961 8.28970 8.31406 8.31472 8.35203 Alpha virt. eigenvalues -- 8.36467 8.38780 8.39357 8.39884 8.40957 Alpha virt. eigenvalues -- 8.44411 8.45531 8.47399 8.48059 8.48250 Alpha virt. eigenvalues -- 8.49956 8.50381 8.50724 8.51603 8.53079 Alpha virt. eigenvalues -- 8.53173 8.53321 8.55174 8.56290 8.56665 Alpha virt. eigenvalues -- 8.58554 8.61951 8.62875 8.66373 8.67168 Alpha virt. eigenvalues -- 8.67647 8.69690 8.70835 8.71915 8.72620 Alpha virt. eigenvalues -- 8.73396 8.74593 8.75315 8.76237 8.76396 Alpha virt. eigenvalues -- 8.79122 8.80938 8.84174 8.86667 8.90031 Alpha virt. eigenvalues -- 8.91704 8.93648 9.08268 9.17762 9.18278 Alpha virt. eigenvalues -- 9.21925 9.26733 9.27594 9.52334 9.57306 Alpha virt. eigenvalues -- 9.76324 9.79369 17.44070 17.85924 17.94682 Alpha virt. eigenvalues -- 23.76796 23.79600 23.93528 24.00575 24.04545 Alpha virt. eigenvalues -- 24.07124 24.08108 24.09070 24.10281 24.12318 Alpha virt. eigenvalues -- 24.13444 24.13496 24.15361 24.17793 24.21514 Alpha virt. eigenvalues -- 24.23024 24.23961 24.25752 24.26969 24.31115 Alpha virt. eigenvalues -- 24.31285 24.35365 35.67740 35.69634 35.80545 Alpha virt. eigenvalues -- 35.84382 35.94089 50.24594 66.94391 67.00594 Alpha virt. eigenvalues -- 189.57840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.127673 -0.003709 0.000025 -0.011773 -0.055914 -0.187557 2 F -0.003709 9.261484 -0.001387 -0.001791 -0.029984 -0.000255 3 F 0.000025 -0.001387 9.374383 0.000034 0.000268 -0.000002 4 O -0.011773 -0.001791 0.000034 8.377869 0.002429 0.010204 5 N -0.055914 -0.029984 0.000268 0.002429 6.830237 -0.007984 6 N -0.187557 -0.000255 -0.000002 0.010204 -0.007984 7.042884 7 N -0.013291 -0.003473 0.000026 0.013477 0.151586 0.000875 8 N -0.000744 0.002266 0.000169 -0.002680 0.048266 -0.000342 9 N 0.000058 -0.000000 0.000000 -0.000000 0.000000 0.000013 10 C -0.481815 -0.112769 -0.000393 0.340483 -0.115837 -0.095002 11 C 0.361694 -0.106083 0.000566 -0.187071 -0.016370 -0.231808 12 C 0.871782 0.160054 0.002033 -0.041203 -1.016451 0.013593 13 C -0.210051 -0.056653 0.006248 -0.124313 -0.031068 0.036538 14 C -0.118881 0.017704 -0.000885 0.094807 -0.036329 0.011050 15 C -1.894123 0.027716 -0.000005 0.020119 -0.046992 0.247785 16 C -0.163160 0.201959 -0.013806 0.041323 0.241212 0.026902 17 C -0.041137 -0.020111 -0.078813 -0.146518 0.296506 0.012394 18 C 2.513697 0.003557 -0.000003 -0.073484 -0.010637 0.047076 19 C -0.029986 -0.013666 -0.151450 0.024043 0.144874 0.003331 20 C 0.018556 -0.008489 -0.124504 0.054242 -0.046188 -0.000466 21 C 0.015184 -0.035830 -0.002694 -0.023644 0.264923 0.003736 22 C -2.786692 -0.004194 -0.000001 0.026232 -0.004888 0.180721 23 C -0.013552 0.035266 0.342995 0.013022 0.048526 -0.000104 24 C 0.326265 0.000185 -0.000000 -0.018920 0.001896 -0.192979 25 C -0.002333 0.000908 -0.000066 0.016906 -0.173728 0.001246 26 C -0.304041 0.000024 -0.000000 -0.002442 -0.001225 0.025759 27 C 0.252961 -0.000029 0.000000 0.005312 0.002611 0.081324 28 C 0.029459 0.000003 0.000000 -0.000620 -0.000059 -0.000903 29 C -0.010189 -0.000007 0.000000 0.007574 0.000956 0.034935 30 C -0.053050 0.000000 -0.000000 0.000638 0.000161 0.024478 31 C -0.013718 -0.000000 -0.000000 0.000113 0.000013 0.001973 32 H -0.176354 0.028638 -0.000093 -0.010657 -0.033301 0.013438 33 H -0.070744 0.004519 -0.000020 0.016289 0.050589 -0.031845 34 H -0.093046 -0.052892 -0.000139 0.017124 0.115422 0.009671 35 H 0.017864 -0.000451 0.000063 -0.020155 -0.001971 -0.018809 36 H -0.017956 0.000002 -0.000898 0.010230 0.010747 0.003678 37 H -0.001396 -0.000594 -0.000021 0.003939 -0.001744 0.012065 38 H 0.005771 -0.000965 0.000106 0.097676 -0.013550 -0.007923 39 H -0.004028 -0.000898 -0.004992 0.016769 0.001090 0.004571 40 H 0.001189 -0.019580 -0.015123 -0.000142 -0.001411 0.000028 41 H 0.000267 0.000542 -0.014006 -0.000186 -0.004030 -0.000006 42 H 0.001081 0.006617 -0.000080 -0.000719 -0.041826 0.000129 43 H -0.216366 -0.000096 -0.000000 -0.000177 -0.000935 0.013212 44 H -0.000065 -0.000135 -0.000076 0.000526 0.042957 -0.000002 45 H 0.012655 0.000002 -0.000000 0.000185 -0.000047 0.005632 46 H -0.008559 0.000012 0.000000 0.004340 -0.000821 0.004619 47 H 0.000421 -0.000000 0.000000 -0.000006 0.000002 -0.000414 48 H 0.001435 -0.000000 0.000000 -0.000115 0.000000 -0.000368 7 8 9 10 11 12 1 S -0.013291 -0.000744 0.000058 -0.481815 0.361694 0.871782 2 F -0.003473 0.002266 -0.000000 -0.112769 -0.106083 0.160054 3 F 0.000026 0.000169 0.000000 -0.000393 0.000566 0.002033 4 O 0.013477 -0.002680 -0.000000 0.340483 -0.187071 -0.041203 5 N 0.151586 0.048266 0.000000 -0.115837 -0.016370 -1.016451 6 N 0.000875 -0.000342 0.000013 -0.095002 -0.231808 0.013593 7 N 7.060026 -0.022155 -0.000000 -0.118244 -0.150404 -0.418082 8 N -0.022155 6.916001 0.000000 -0.001456 -0.005695 0.059767 9 N -0.000000 0.000000 6.998948 -0.000011 0.000019 0.000000 10 C -0.118244 -0.001456 -0.000011 14.048664 -1.211325 -2.834119 11 C -0.150404 -0.005695 0.000019 -1.211325 8.944702 0.228012 12 C -0.418082 0.059767 0.000000 -2.834119 0.228012 16.675242 13 C 0.220655 0.003077 -0.000001 2.426612 -1.331027 -1.934624 14 C -0.009456 0.000050 0.000001 0.057465 -0.514592 -0.147574 15 C -0.044668 0.001344 0.000020 -1.737226 0.914419 0.163288 16 C 0.117540 0.029295 -0.000000 -0.433860 -0.793025 -1.132573 17 C 0.160816 0.007486 0.000000 -1.485391 -0.047325 -2.144627 18 C -0.028055 -0.001187 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0.011259 -0.005950 0.000121 0.000804 0.000034 36 H -0.006521 -0.000162 -0.002709 -0.000469 -0.000986 0.000041 37 H 0.548729 -0.001008 0.001459 0.000005 -0.000299 -0.000030 38 H -0.001008 0.459874 -0.025907 -0.000381 0.000173 0.000793 39 H 0.001459 -0.025907 0.658704 0.002448 -0.000816 -0.000033 40 H 0.000005 -0.000381 0.002448 0.641268 0.001769 0.000290 41 H -0.000299 0.000173 -0.000816 0.001769 0.610412 -0.000018 42 H -0.000030 0.000793 -0.000033 0.000290 -0.000018 0.594604 43 H -0.000951 -0.000293 0.000040 -0.000004 0.000002 -0.000106 44 H 0.000016 -0.003753 -0.000488 0.000043 0.000057 0.001318 45 H 0.000424 0.000106 -0.000003 -0.000000 -0.000000 0.000013 46 H 0.001966 -0.005416 0.000933 -0.000001 -0.000038 -0.000033 47 H -0.000013 -0.000007 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000042 0.000275 -0.000042 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.216366 -0.000065 0.012655 -0.008559 0.000421 0.001435 2 F -0.000096 -0.000135 0.000002 0.000012 -0.000000 -0.000000 3 F -0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000177 0.000526 0.000185 0.004340 -0.000006 -0.000115 5 N -0.000935 0.042957 -0.000047 -0.000821 0.000002 0.000000 6 N 0.013212 -0.000002 0.005632 0.004619 -0.000414 -0.000368 7 N 0.000115 -0.068798 0.000010 -0.001072 -0.000002 0.000003 8 N 0.000011 -0.021621 -0.000002 -0.000038 0.000000 0.000001 9 N -0.000021 -0.000000 0.000013 -0.000460 -0.003376 -0.002483 10 C 0.004109 0.007897 -0.002241 0.010516 -0.000015 -0.001264 11 C -0.000105 0.001817 -0.004124 -0.000877 0.000259 -0.000001 12 C -0.014133 -0.003035 0.004512 -0.008089 -0.000140 0.000665 13 C 0.006883 -0.000790 -0.000774 0.003036 0.000026 -0.000242 14 C -0.004897 0.000299 -0.000285 -0.003389 0.000052 0.000518 15 C 0.004011 0.000478 -0.006141 -0.047745 0.001982 0.006595 16 C 0.002390 0.001899 -0.000044 -0.000289 0.000003 -0.000016 17 C -0.000442 0.003492 -0.000036 -0.001468 -0.000002 0.000017 18 C -0.170923 -0.000396 0.007633 0.008007 0.000624 -0.001053 19 C 0.000126 0.003985 0.000004 0.000016 0.000000 0.000001 20 C -0.000083 0.000448 -0.000004 -0.000882 0.000000 0.000032 21 C -0.001083 -0.033782 0.000095 -0.000524 -0.000002 0.000013 22 C 0.534258 0.000055 -0.002823 0.020947 0.006979 -0.000834 23 C 0.000049 -0.002395 -0.000001 -0.000093 0.000000 -0.000000 24 C -0.065468 0.000020 -0.064629 -0.133469 0.041118 0.039778 25 C 0.000113 0.408132 0.000005 0.000337 -0.000000 -0.000014 26 C 0.086248 -0.000033 0.396175 0.011915 -0.011457 -0.005409 27 C -0.015738 -0.000021 0.002396 0.398890 -0.007782 -0.024731 28 C -0.029514 0.000001 0.020716 -0.028511 0.371369 0.024195 29 C 0.011260 0.000055 -0.013436 0.116598 0.012608 0.369317 30 C 0.014672 0.000007 -0.011242 0.004515 -0.019166 -0.013904 31 C 0.002763 0.000001 0.018906 0.026020 -0.075265 -0.074455 32 H 0.009136 -0.000129 -0.000498 0.000431 0.000010 -0.000058 33 H -0.003544 -0.003792 -0.000474 -0.002398 0.000004 -0.000039 34 H 0.005940 0.003400 -0.000844 -0.000093 0.000033 0.000003 35 H -0.000393 -0.000039 0.000105 -0.006514 -0.000006 0.000352 36 H -0.000044 -0.000007 -0.000033 -0.000181 0.000000 0.000003 37 H -0.000951 0.000016 0.000424 0.001966 -0.000013 -0.000042 38 H -0.000293 -0.003753 0.000106 -0.005416 -0.000007 0.000275 39 H 0.000040 -0.000488 -0.000003 0.000933 -0.000000 -0.000042 40 H -0.000004 0.000043 -0.000000 -0.000001 -0.000000 0.000000 41 H 0.000002 0.000057 -0.000000 -0.000038 0.000000 0.000001 42 H -0.000106 0.001318 0.000013 -0.000033 -0.000000 0.000001 43 H 0.827073 0.000003 -0.042109 -0.000642 0.002008 -0.000411 44 H 0.000003 0.636711 -0.000000 0.000081 0.000000 -0.000003 45 H -0.042109 -0.000000 0.653838 -0.000473 -0.008980 0.001967 46 H -0.000642 0.000081 -0.000473 0.646432 0.001673 -0.011736 47 H 0.002008 0.000000 -0.008980 0.001673 0.593269 -0.000366 48 H -0.000411 -0.000003 0.001967 -0.011736 -0.000366 0.592095 Mulliken charges: 1 1 S -0.573812 2 F -0.277419 3 F -0.317460 4 O -0.549285 5 N 0.438021 6 N -0.097090 7 N -0.316326 8 N -0.423133 9 N -0.324304 10 C 0.039496 11 C -0.182005 12 C -0.449551 13 C 0.351409 14 C -0.476178 15 C 1.122589 16 C 0.233159 17 C 0.002906 18 C -0.164816 19 C -0.040783 20 C -0.215774 21 C 0.283451 22 C 0.454647 23 C -0.319363 24 C 0.882621 25 C 0.228936 26 C -0.266811 27 C -0.069953 28 C -0.446046 29 C -0.491916 30 C 0.834132 31 C -0.669922 32 H 0.108015 33 H 0.213940 34 H 0.174333 35 H 0.103966 36 H 0.069573 37 H 0.092845 38 H 0.436907 39 H 0.092363 40 H 0.085278 41 H 0.087223 42 H 0.035162 43 H 0.044057 44 H 0.025662 45 H 0.033854 46 H 0.002522 47 H 0.094560 48 H 0.100318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.573812 2 F -0.277419 3 F -0.317460 4 O -0.112378 5 N 0.438021 6 N -0.097090 7 N -0.316326 8 N -0.423133 9 N -0.324304 10 C 0.039496 11 C -0.073990 12 C -0.061278 13 C 0.351409 14 C -0.209793 15 C 1.122589 16 C 0.233159 17 C 0.095269 18 C -0.164816 19 C 0.044495 20 C -0.128551 21 C 0.318613 22 C 0.498703 23 C -0.319363 24 C 0.882621 25 C 0.254599 26 C -0.232957 27 C -0.067430 28 C -0.351487 29 C -0.391598 30 C 0.834132 31 C -0.669922 Electronic spatial extent (au): = 17302.9222 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1850 Y= -3.5257 Z= 5.8052 Tot= 8.5449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.9069 YY= -192.9643 ZZ= -167.8285 XY= -2.0786 XZ= 29.2594 YZ= -6.1090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6736 YY= 16.2689 ZZ= 41.4047 XY= -2.0786 XZ= 29.2594 YZ= -6.1090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.2619 YYY= 12.3078 ZZZ= -30.1726 XYY= 12.1340 XXY= -133.2021 XXZ= 254.3793 XZZ= -29.6530 YZZ= 12.0237 YYZ= -36.1234 XYZ= 31.7902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27220.6014 YYYY= -2716.5352 ZZZZ= -2033.8802 XXXY= -356.3367 XXXZ= 1920.6847 YYYX= 497.6055 YYYZ= -6.8680 ZZZX= 127.1783 ZZZY= 91.8641 XXYY= -3936.7296 XXZZ= -3570.0029 YYZZ= -810.4666 XXYZ= 38.0978 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15224,-2.512079\\Version=ES64L-G16RevA.03\HF=-1797.9736044\RMSD=6.347e -09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 1 days 11 hours 14 minutes 25.0 seconds. Elapsed time: 0 days 8 hours 49 minutes 7.7 seconds. File lengths (MBytes): RWF= 5210 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 13:05:52 2023.