Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-107763.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= 107765. 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 2-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chl orobenzene) ---------------------------------------------------------------------- 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=14,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=14/2; 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 -2.9922 7.92611 6.67368 F -2.01486 10.80937 2.83629 F 2.40363 9.48121 -0.00721 O 1.07324 8.39469 4.46205 N 1.11874 11.16374 5.08783 N 2.14321 10.90055 5.93022 N 2.71403 12.53303 4.47271 N -0.50993 7.35825 6.48507 N 3.78759 4.28494 11.98334 C 3.07096 11.74618 5.52228 C 1.47975 12.13219 4.22745 C -0.10563 10.39485 5.14219 C -0.06536 9.16863 4.18908 C -1.36437 8.31639 4.36907 C -1.36976 7.10049 3.43137 C -1.49738 7.85729 5.79762 C -2.20844 7.2365 8.0386 C -0.88983 7.00863 7.76441 C 2.99737 4.74785 11.27194 C 0.11082 6.43212 8.68159 C -0.10745 6.40289 10.0642 C 0.83331 5.84854 10.91716 C 2.01798 5.32014 10.39186 C 2.25192 5.35238 9.01299 C 1.30186 5.90552 8.16866 C 0.0578 9.654 2.74735 C 1.18325 9.33097 1.9915 C 1.30619 9.80751 0.69646 C 0.34315 10.60721 0.10364 C -0.78531 10.93588 0.84644 C -0.90644 10.45831 2.14002 H 4.03747 11.80175 6.00262 H 0.82059 12.50892 3.45862 H 0.91621 7.9574 5.31764 H -2.22053 8.95208 4.13251 H -2.75669 7.0229 8.94393 H -1.01051 6.83134 10.48495 H 0.65907 5.83128 11.98683 H 3.17115 4.9438 8.60911 H 1.47713 5.92722 7.09958 H 1.95898 8.71341 2.4237 H 0.47451 10.96278 -0.91103 H -1.57068 11.55818 0.43445 H -0.94488 11.04581 4.89491 H -0.21502 10.05925 6.17387 H -0.48784 6.48258 3.61241 H -2.26397 6.49558 3.59841 H -1.36219 7.42238 2.38762 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992201 7.926105 6.673683 2 9 0 -2.014861 10.809368 2.836291 3 9 0 2.403632 9.481213 -0.007213 4 8 0 1.073243 8.394693 4.462047 5 7 0 1.118744 11.163742 5.087834 6 7 0 2.143206 10.900545 5.930218 7 7 0 2.714025 12.533034 4.472712 8 7 0 -0.509931 7.358245 6.485065 9 7 0 3.787590 4.284938 11.983340 10 6 0 3.070958 11.746178 5.522276 11 6 0 1.479746 12.132186 4.227446 12 6 0 -0.105632 10.394845 5.142187 13 6 0 -0.065362 9.168626 4.189080 14 6 0 -1.364373 8.316392 4.369066 15 6 0 -1.369760 7.100486 3.431367 16 6 0 -1.497375 7.857294 5.797616 17 6 0 -2.208439 7.236501 8.038604 18 6 0 -0.889830 7.008629 7.764409 19 6 0 2.997369 4.747846 11.271936 20 6 0 0.110824 6.432120 8.681588 21 6 0 -0.107451 6.402890 10.064203 22 6 0 0.833314 5.848536 10.917163 23 6 0 2.017985 5.320138 10.391860 24 6 0 2.251916 5.352376 9.012988 25 6 0 1.301856 5.905520 8.168661 26 6 0 0.057799 9.654003 2.747348 27 6 0 1.183245 9.330968 1.991500 28 6 0 1.306190 9.807514 0.696457 29 6 0 0.343152 10.607211 0.103642 30 6 0 -0.785306 10.935877 0.846444 31 6 0 -0.906442 10.458309 2.140019 32 1 0 4.037466 11.801754 6.002616 33 1 0 0.820592 12.508925 3.458620 34 1 0 0.916212 7.957400 5.317641 35 1 0 -2.220526 8.952080 4.132513 36 1 0 -2.756685 7.022895 8.943935 37 1 0 -1.010506 6.831337 10.484952 38 1 0 0.659068 5.831280 11.986826 39 1 0 3.171145 4.943802 8.609107 40 1 0 1.477131 5.927222 7.099581 41 1 0 1.958976 8.713413 2.423699 42 1 0 0.474513 10.962784 -0.911028 43 1 0 -1.570678 11.558176 0.434453 44 1 0 -0.944876 11.045813 4.894907 45 1 0 -0.215016 10.059248 6.173872 46 1 0 -0.487844 6.482584 3.612405 47 1 0 -2.263973 6.495584 3.598406 48 1 0 -1.362192 7.422383 2.387617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898365 0.000000 3 F 8.727413 5.419649 0.000000 4 O 4.651746 4.243834 4.787979 0.000000 5 N 5.467822 3.874856 5.517368 2.839245 0.000000 6 N 5.981006 5.183649 6.110271 3.095100 1.352186 7 N 7.656963 5.292567 5.429520 4.451758 2.190492 8 N 2.553372 5.242959 7.426003 2.770066 4.368826 9 N 9.349659 12.645360 13.141156 8.990418 10.098945 10 C 7.258140 5.827322 6.012540 4.043192 2.083053 11 C 6.608593 3.987159 5.080705 3.766847 1.344795 12 C 4.095417 3.022274 5.800642 2.419286 1.446808 13 C 4.035282 2.884895 4.878782 1.403533 2.488042 14 C 2.848404 2.997910 5.891221 2.440645 3.845764 15 C 3.718410 3.811309 5.632955 2.950515 5.044461 16 C 1.733993 4.213310 7.179903 2.946289 4.275566 17 C 1.718385 6.314025 9.541756 4.990251 5.932994 18 C 2.539962 6.324370 8.795378 4.084167 5.335109 19 C 8.192692 11.533629 12.246489 7.960926 9.106924 20 C 3.986532 7.605678 9.489426 4.752102 6.026543 21 C 4.705060 8.677440 10.826589 6.061804 6.995249 22 C 6.079308 9.900629 11.619132 6.943270 7.893919 23 C 6.761499 10.172616 11.207319 6.745970 7.942861 24 C 6.292630 9.280934 9.921408 5.599645 7.103723 25 C 4.975605 7.967591 8.991352 4.470708 6.097042 26 C 5.263482 2.374594 3.622209 2.357367 2.980401 27 C 6.428906 3.623151 2.346651 2.644298 3.598681 28 C 7.598888 4.075780 1.343876 4.028647 4.599857 29 C 7.840813 3.615033 2.350689 4.942061 5.074785 30 C 6.919959 2.342499 3.607507 4.794205 4.654752 31 C 5.596120 1.355223 4.064715 3.683677 3.645357 32 H 8.055259 6.902254 6.646230 4.771586 3.124552 33 H 6.773202 3.363864 4.866729 4.242358 2.133717 34 H 4.137091 4.783514 5.734849 0.973614 3.220941 35 H 2.847043 2.274205 6.228977 3.356812 4.117622 36 H 2.454649 7.224334 10.620511 6.052892 6.858213 37 H 4.432990 8.679601 11.347410 6.562124 7.241017 38 H 6.778609 10.754699 12.657902 7.960209 8.731698 39 H 7.115253 9.727534 9.768221 5.788605 7.436354 40 H 4.914453 7.362404 7.999736 3.634298 5.621095 41 H 6.572395 4.511612 2.587773 2.245210 3.715874 42 H 8.875098 4.501435 2.594886 5.985274 6.036701 43 H 7.358034 2.554768 4.505994 5.763632 5.389112 44 H 4.133783 2.332096 6.139321 3.359853 2.075971 45 H 3.537353 3.865433 6.737748 2.713061 2.044089 46 H 4.210342 4.653514 5.518518 2.610564 5.164422 47 H 3.469011 4.387665 6.610674 3.935670 5.954231 48 H 4.613136 3.478355 4.914817 3.343649 5.238700 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 4.460368 6.420428 0.000000 9 N 9.116498 11.206836 7.625282 0.000000 10 C 1.319938 1.359459 5.744883 9.895909 0.000000 11 C 2.203758 1.320712 5.643241 11.272060 2.087473 12 C 2.435980 3.601460 3.344805 9.964412 3.472937 13 C 3.302859 4.373177 2.957477 9.972268 4.272902 14 C 4.627975 5.867209 2.474989 10.038551 5.724114 15 C 5.746793 6.875629 3.182894 10.376021 6.758279 16 C 4.746872 6.430692 1.302567 8.885706 6.005739 17 C 6.066904 8.062227 2.305045 7.760479 7.385196 18 C 5.264083 7.371709 1.379593 6.862662 6.569579 19 C 8.192634 10.340159 6.483014 1.159667 9.057630 20 C 5.627383 7.855727 2.463282 5.388002 6.854404 21 C 6.510314 8.763798 3.726248 4.831165 7.699488 22 C 7.218603 9.473676 4.871039 3.508464 8.300243 23 C 7.145829 9.356637 5.080087 2.595371 8.131149 24 C 6.348029 8.508202 4.247553 3.510087 7.330525 25 C 5.537939 7.718692 2.868358 4.832901 6.651794 26 C 4.004179 4.280331 4.423048 11.315553 4.599625 27 C 4.347252 4.330465 5.191397 11.492689 4.675797 28 C 5.411799 4.865240 6.542568 12.808197 5.491935 29 C 6.105344 5.330910 7.211525 13.891095 6.172501 30 C 5.867043 5.286402 6.683512 13.754156 6.114799 31 C 4.884827 4.780557 5.352293 12.531377 5.377544 32 H 2.098962 2.151017 6.376233 9.609059 1.080719 33 H 3.231871 2.148035 6.120389 12.210974 3.147158 34 H 3.246978 4.988232 1.937976 8.134085 4.363444 35 H 5.105920 6.106452 3.316767 10.932299 6.143145 36 H 6.937405 8.960030 3.347597 7.717637 8.244912 37 H 6.873860 9.084520 4.065379 5.634806 8.089633 38 H 8.036331 10.276102 5.828169 3.489819 9.088104 39 H 6.611799 8.655355 4.887884 3.492786 7.470668 40 H 5.152185 7.215754 2.524653 5.646806 6.236058 41 H 4.136806 4.399779 4.942335 10.693080 4.476086 42 H 7.042092 6.038688 8.286376 14.894121 6.981592 43 H 6.665497 5.967961 7.441405 14.662463 6.889563 44 H 3.260249 3.972107 4.039299 10.878950 4.124442 45 H 2.515623 4.194382 2.734819 9.116657 3.750725 46 H 5.640307 6.899278 3.003239 9.653058 6.634614 47 H 6.653139 7.873733 3.486208 10.574284 7.728616 48 H 6.077454 6.861627 4.185635 11.333213 6.940757 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553592 0.000000 14 C 4.761234 2.549924 1.564010 0.000000 15 C 5.837074 3.921444 2.559841 1.535492 0.000000 16 C 5.440899 2.967440 2.521436 1.506392 2.487605 17 C 7.217712 4.773486 4.810896 3.917157 4.684924 18 C 6.661519 4.354018 4.257736 3.669304 4.360507 19 C 10.317776 8.893314 8.893282 8.911169 9.277998 20 C 7.362342 5.317650 5.263282 4.931991 5.495786 21 C 8.331372 6.337346 6.493700 6.138072 6.787826 22 C 9.200785 7.409514 7.556303 7.334693 7.903041 23 C 9.202918 7.604043 7.591158 7.529404 7.943231 24 C 8.334476 6.779943 6.572947 6.590064 6.879456 25 C 7.371309 5.594158 5.324867 5.230488 5.568432 26 C 3.217765 2.512133 1.526221 2.538059 3.004373 27 C 3.596413 3.566492 2.532732 3.629400 3.683219 28 C 4.231088 4.701352 3.806277 4.779478 4.687050 29 C 4.541272 5.062948 4.350542 5.133940 5.128834 30 C 4.241791 4.382702 3.848988 4.427853 4.661935 31 C 3.585123 3.107787 2.563074 3.125086 3.627288 32 H 3.130870 4.459259 5.201488 6.632955 7.612577 33 H 1.080514 2.856855 3.532150 4.814594 5.835203 34 H 4.351429 2.648790 1.924631 2.495944 3.085125 35 H 4.879969 2.752052 2.166754 1.092270 2.154950 36 H 8.142326 5.731616 5.869926 4.953897 5.684891 37 H 8.570691 6.485563 6.781904 6.303544 7.067854 38 H 10.029103 8.261959 8.512786 8.264403 8.883856 39 H 8.586772 7.243664 6.918147 7.065638 7.216654 40 H 6.837452 5.127981 4.621364 4.608469 4.789272 41 H 3.895019 3.805259 2.724286 3.871269 3.833720 42 H 5.364877 6.107416 5.433376 6.185813 6.097137 43 H 4.901160 5.065813 4.698207 5.102245 5.375208 44 H 2.739435 1.090522 2.189878 2.811090 4.229430 45 H 3.310267 1.090396 2.180597 2.759691 4.196313 46 H 6.013958 4.218069 2.779544 2.168799 1.091949 47 H 6.795764 4.716559 3.511117 2.172220 1.092440 48 H 5.800330 4.242892 2.824252 2.173798 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.226571 1.365957 0.000000 19 C 7.735604 6.614248 5.702999 0.000000 20 C 3.596487 2.537605 1.474750 4.228336 0.000000 21 C 4.717091 3.035146 2.503615 3.719905 1.400044 22 C 5.973021 4.411894 3.775566 2.453674 2.420818 23 C 6.316803 5.203164 4.267305 1.435704 2.792633 24 C 5.538088 4.939040 3.764664 2.454384 2.420733 25 C 4.155354 3.756407 2.486716 3.720926 1.399628 26 C 3.866635 6.243200 5.750383 10.265479 6.752670 27 C 4.883028 7.242774 6.558763 10.508213 7.369578 28 C 6.138824 8.536384 7.912788 11.844876 8.751257 29 C 6.585660 8.990880 8.553209 12.888282 9.542878 30 C 5.873570 8.212056 7.955655 12.700049 9.081649 31 C 4.526864 6.846061 6.598055 11.456048 7.748365 32 H 6.799651 7.999882 7.096211 8.865955 7.171358 33 H 5.699258 7.612472 7.191566 11.225890 8.044298 34 H 2.462884 4.205565 3.185691 7.077152 3.780379 35 H 2.119923 4.266252 4.328790 9.791495 5.699077 36 H 3.490187 1.079734 2.208310 6.610944 2.939464 37 H 4.822940 2.753874 2.728983 4.585122 2.160758 38 H 6.860124 5.077962 4.649090 2.674425 3.403848 39 H 6.179644 5.875531 4.633416 2.675678 3.403808 40 H 3.777298 4.022363 2.685878 4.594627 2.150456 41 H 4.905366 7.146732 6.288495 9.751681 6.912390 42 H 7.651034 10.058794 9.631198 13.907367 10.614964 43 H 6.516550 8.769648 8.653912 13.590389 9.854904 44 H 3.359582 5.098066 4.953375 9.791434 6.061322 45 H 2.575775 3.926686 3.505918 8.032476 4.421636 46 H 2.772026 4.808334 4.204456 8.592115 5.104661 47 H 2.697860 4.501933 4.416680 9.466751 5.610920 48 H 3.440278 5.717022 5.413336 10.251344 6.539455 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407735 1.399497 0.000000 24 C 2.788413 2.425797 1.398946 0.000000 25 C 2.413836 2.788735 2.407930 1.386171 0.000000 26 C 8.008334 9.045932 9.003515 7.910524 6.707417 27 C 8.683782 9.587348 9.346101 8.140795 7.064353 28 C 10.067001 10.970868 10.707195 9.481948 8.429674 29 C 10.820912 11.824444 11.687841 10.518228 9.384537 30 C 10.294394 11.398261 11.424094 10.348557 9.125546 31 C 8.937421 10.065536 10.151155 9.125978 7.870768 32 H 7.926194 8.358239 8.084251 7.337916 6.851342 33 H 9.043155 9.999540 10.058938 9.171471 8.125334 34 H 5.098454 5.984048 5.823809 4.714429 3.533730 35 H 6.793262 8.061600 8.386620 7.535227 6.162726 36 H 2.942422 4.261554 5.271939 5.280292 4.280342 37 H 1.084484 2.133630 3.385875 3.872648 3.401376 38 H 2.147270 1.083900 2.156812 3.407378 3.872605 39 H 3.872394 3.407509 2.156297 1.083990 2.147821 40 H 3.395017 3.872289 3.391191 2.142864 1.083570 41 H 8.245359 9.034023 8.660796 7.402777 6.428115 42 H 11.899034 12.891485 12.727020 11.537848 10.425985 43 H 11.020440 12.176468 12.285828 11.256795 10.001097 44 H 6.998545 8.151148 8.472213 7.719669 6.495220 45 H 5.339962 6.428678 6.725837 6.025029 4.851138 46 H 6.463493 7.450300 7.320619 6.160353 4.929046 47 H 6.816576 7.973460 8.115901 7.142680 5.826709 48 H 7.844980 8.947089 8.939404 7.825743 6.543584 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405868 1.385405 0.000000 29 C 2.824750 2.428695 1.385059 0.000000 30 C 2.442839 2.786051 2.381188 1.390393 0.000000 31 C 1.394818 2.379022 2.720872 2.393844 1.384226 32 H 5.572015 5.508213 6.292232 7.062066 7.113015 33 H 3.039464 3.519001 3.893966 3.885916 3.446281 34 H 3.197146 3.608491 4.993030 5.876707 5.635432 35 H 2.757198 4.038954 4.997597 5.054078 4.097994 36 H 7.296694 8.317848 9.606349 10.030309 9.206906 37 H 8.305374 9.121372 10.489964 11.129295 10.478492 38 H 10.017120 10.603260 11.987562 12.810909 12.339013 39 H 8.138743 8.184845 9.473319 10.602579 10.574375 40 H 5.902993 6.145270 7.489051 8.493019 8.325081 41 H 2.145678 1.081632 2.146288 3.402943 3.867578 42 H 3.907720 3.404379 2.147171 1.083163 2.162539 43 H 3.409882 3.868972 3.377844 2.162525 1.083421 44 H 2.748545 3.987401 4.922161 4.980724 4.053098 45 H 3.461173 4.469649 5.690300 6.120417 5.429107 46 H 3.332259 3.678745 4.772470 5.478551 5.250794 47 H 4.011301 4.743929 5.668885 5.992992 5.429176 48 H 2.669440 3.206065 3.958426 4.274093 3.879775 31 32 33 34 35 31 C 0.000000 32 H 6.416130 0.000000 33 H 2.987705 4.161765 0.000000 34 H 4.435526 4.999047 4.917467 0.000000 35 H 2.822335 7.126036 4.727968 3.497577 0.000000 36 H 7.843388 8.811886 8.542957 5.245329 5.211430 37 H 9.099652 8.383221 9.217227 5.628620 6.805526 38 H 10.991807 9.103346 10.832697 7.004608 8.928700 39 H 9.427916 7.387544 9.449005 5.000024 8.073184 40 H 7.128073 6.501444 7.550262 2.758906 5.623693 41 H 3.366862 5.163973 4.095472 3.167619 4.521642 42 H 3.386801 7.822850 4.648026 6.929917 6.061639 43 H 2.135386 7.906646 3.970854 6.557113 4.570524 44 H 2.817099 5.159670 2.705641 3.630516 2.567537 45 H 4.112091 4.598832 3.800789 2.535858 3.068393 46 H 4.260227 7.381403 6.168666 2.655990 3.061227 47 H 4.435422 8.581597 6.759760 3.899519 2.514265 48 H 3.079912 7.836033 5.637775 3.749988 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336786 0.000000 38 H 4.727209 2.458296 0.000000 39 H 6.290779 4.956590 4.301992 0.000000 40 H 4.746297 4.297266 4.956167 2.472947 0.000000 41 H 8.222456 8.794534 10.072232 7.344290 5.464330 42 H 11.094308 12.212391 13.882400 11.581578 9.514830 43 H 9.715280 11.120671 13.085352 11.535155 9.242333 44 H 5.988418 7.001051 8.947587 8.244480 6.076733 45 H 4.832470 5.444045 7.240868 6.600321 4.560037 46 H 5.819346 6.901211 8.477649 6.381464 4.041033 47 H 5.394025 7.007740 8.907921 7.553520 5.155300 48 H 6.714872 8.126491 9.937903 8.087116 5.700865 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950579 2.519448 0.000000 44 H 4.469823 5.977494 4.533188 0.000000 45 H 4.538867 7.175489 6.084861 1.772500 0.000000 46 H 3.518032 6.438926 6.085519 4.762011 4.407729 47 H 4.912433 6.913044 6.010083 4.911773 4.850871 48 H 3.563456 5.175808 4.578548 4.426048 4.754450 46 47 48 46 H 0.000000 47 H 1.776232 0.000000 48 H 1.774207 1.771490 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): 0.2321846 0.0729822 0.0655229 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 3126.5405632268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4981097222 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 204. Error on total polarization charges = 0.01705 SCF Done: E(RwB97XD) = -1795.39444943 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0034 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 0.14236021D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 204. 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 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 9 was old state 32 New state 10 was old state 2 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 8 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 170 NMult 164 NNew 6 Iteration 10 Dimension 174 NMult 170 NNew 4 Iteration 11 Dimension 176 NMult 174 NNew 2 Iteration 12 Dimension 178 NMult 176 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 -1.9569 1.0571 -1.4655 7.0946 0.7925 2 -0.0658 -0.1430 0.6656 0.4678 0.0564 3 -0.1989 0.6428 -1.1714 1.8250 0.2336 4 -0.0644 -0.2362 0.4249 0.2405 0.0310 5 -0.1116 -0.1043 0.2728 0.0978 0.0137 6 -0.1329 0.0547 0.4879 0.2587 0.0372 7 0.7196 -0.4798 0.2918 0.8331 0.1208 8 0.7784 -0.0831 -1.3321 2.3874 0.3517 9 -0.2031 0.1174 -0.1641 0.0820 0.0122 10 0.0499 0.3013 -0.5135 0.3570 0.0551 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3280 -0.1766 0.2450 0.1988 0.7908 2 0.0122 0.0260 -0.1200 0.0152 0.0561 3 0.0375 -0.1240 0.2267 0.0682 0.2368 4 0.0140 0.0453 -0.0821 0.0090 0.0310 5 0.0236 0.0223 -0.0574 0.0044 0.0138 6 0.0296 -0.0090 -0.1044 0.0119 0.0366 7 -0.1570 0.1049 -0.0638 0.0397 0.1218 8 -0.1718 0.0200 0.2960 0.1175 0.3546 9 0.0450 -0.0265 0.0356 0.0040 0.0120 10 -0.0117 -0.0711 0.1191 0.0194 0.0558 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8214 5.2214 -3.9424 2 -1.9590 -0.1043 -0.2588 3 4.9038 1.0288 -0.4265 4 -2.0990 -1.1139 -0.7162 5 -0.5817 0.0791 0.4160 6 -0.7453 0.8663 -0.2439 7 -2.7298 -3.0511 1.7713 8 3.0898 -3.8482 2.1548 9 1.0444 0.9460 -0.6047 10 2.2332 0.3120 -0.2413 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0467 -4.2692 8.3485 3.7186 5.9201 -0.0843 2 -0.0694 0.7802 -3.5726 0.2201 0.0409 -1.2015 3 0.8450 -3.8847 3.5698 0.2930 0.4470 2.5704 4 -0.8198 0.9037 -2.6788 0.9072 -0.4312 0.2060 5 0.1415 0.7097 -1.5802 0.4716 0.2549 -0.6717 6 0.0183 -0.2551 -3.5862 0.3893 0.3568 -1.2503 7 -0.7201 2.4708 -1.6612 -1.4990 -2.9350 0.9711 8 -0.1542 0.1639 9.2719 -1.9256 -2.4978 4.1698 9 0.1246 -0.6575 -0.5708 0.7674 0.4680 0.7930 10 -0.3336 -2.3091 2.8807 -0.1924 -0.2242 1.0527 <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 1 144.5711 9.8857 -63.4566 30.3334 89.68 2 1.7005 37.1518 -21.2375 5.8716 88.94 3 -188.6640 215.4390 -176.0942 -49.7731 91.77 4 -85.1639 195.1265 -186.6945 -25.5773 95.12 5 -92.0959 -44.2969 16.0691 -40.1079 139.06 6 -32.4215 11.3912 6.4215 -4.8696 92.01 7 -48.0604 109.7939 -75.8107 -4.6924 90.28 8 65.4396 -63.2435 94.2090 32.1350 89.07 9 -10.9484 53.8014 -41.6203 0.4109 89.77 10 -137.0805 -67.8172 -30.7049 -78.5342 104.15 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 8055.8005 -3903.3792 -4085.8523 22.1897 2 -91.1637 -10.5493 121.7991 6.6954 3 689.6855 -467.6850 -353.2764 -43.7586 4 -95.6017 -186.0347 215.2193 -22.1390 5 -45.9211 5.8365 -80.2626 -40.1157 6 -70.0372 -33.5279 84.1606 -6.4681 7 1389.0894 -1035.1754 -365.5073 -3.8644 8 -1700.7887 -226.2083 2029.9431 34.3154 9 150.0405 -78.5563 -70.1824 0.4339 10 -78.8018 -66.4665 -87.6124 -77.6269 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6418 -0.1866 -0.3591 1.1875 0.7917 2 -0.0008 -0.0037 -0.0798 0.0844 0.0562 3 -0.0075 -0.0797 -0.2656 0.3528 0.2352 4 -0.0009 -0.0107 -0.0349 0.0465 0.0310 5 -0.0026 -0.0023 -0.0157 0.0206 0.0137 6 -0.0039 -0.0005 -0.0509 0.0554 0.0369 7 -0.1130 -0.0503 -0.0186 0.1819 0.1213 8 -0.1337 -0.0017 -0.3943 0.5297 0.3532 9 -0.0091 -0.0031 -0.0058 0.0181 0.0121 10 -0.0006 -0.0214 -0.0611 0.0832 0.0554 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5597 eV 271.91 nm f=0.7925 =0.000 113 -> 114 0.67885 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.22688268 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 4.9202 eV 251.99 nm f=0.0564 =0.000 109 -> 114 0.50684 113 -> 115 0.32919 113 -> 116 -0.16765 113 -> 117 0.20083 113 -> 118 -0.10363 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2242 eV 237.33 nm f=0.2336 =0.000 109 -> 114 0.14861 110 -> 120 0.18348 112 -> 115 0.16954 112 -> 116 0.43707 113 -> 115 -0.35229 113 -> 117 0.13970 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2686 eV 235.33 nm f=0.0310 =0.000 109 -> 114 -0.17743 110 -> 120 0.17012 112 -> 115 0.16545 112 -> 116 0.33287 113 -> 115 0.40012 113 -> 116 -0.11592 113 -> 117 -0.19785 113 -> 118 0.12160 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7335 eV 216.25 nm f=0.0137 =0.000 103 -> 114 0.12290 103 -> 115 0.15342 105 -> 114 -0.11359 105 -> 115 -0.16991 106 -> 114 0.14343 106 -> 115 0.17374 107 -> 114 0.27830 107 -> 115 0.37615 107 -> 117 -0.16654 107 -> 118 0.10629 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8695 eV 211.23 nm f=0.0372 =0.000 108 -> 114 0.10752 109 -> 114 0.11540 113 -> 117 -0.11599 113 -> 118 0.23495 113 -> 119 0.18159 113 -> 122 -0.18014 113 -> 124 -0.28355 113 -> 125 0.20402 113 -> 127 0.18345 113 -> 131 0.19842 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9162 eV 209.57 nm f=0.1208 =0.000 104 -> 115 0.19514 106 -> 114 0.16623 108 -> 114 0.43520 109 -> 114 -0.18612 110 -> 114 0.18380 111 -> 114 -0.10313 112 -> 114 -0.11159 113 -> 117 0.20951 113 -> 133 -0.10772 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0135 eV 206.18 nm f=0.3517 =0.000 108 -> 114 -0.22124 109 -> 114 -0.30844 113 -> 115 0.10347 113 -> 116 -0.18116 113 -> 117 0.38273 113 -> 119 0.13448 113 -> 124 -0.11466 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0558 eV 204.74 nm f=0.0122 =0.000 110 -> 115 -0.17312 110 -> 116 -0.39063 112 -> 120 0.43553 112 -> 123 0.14311 113 -> 117 -0.10351 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3021 eV 196.73 nm f=0.0551 =0.000 101 -> 114 -0.12167 103 -> 114 0.16784 104 -> 114 -0.12979 105 -> 114 -0.16090 105 -> 115 0.10798 106 -> 114 0.17984 106 -> 115 -0.11771 107 -> 114 0.39115 107 -> 115 -0.23184 107 -> 133 -0.12809 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07414 -24.84045 -24.83156 -19.25814 -14.53059 Alpha occ. eigenvalues -- -14.46617 -14.45922 -14.44684 -14.43438 -10.39051 Alpha occ. eigenvalues -- -10.38654 -10.38264 -10.37846 -10.35876 -10.34929 Alpha occ. eigenvalues -- -10.34473 -10.34290 -10.34233 -10.33720 -10.33577 Alpha occ. eigenvalues -- -10.33161 -10.32657 -10.32572 -10.32121 -10.32048 Alpha occ. eigenvalues -- -10.31520 -10.31392 -10.31296 -10.31089 -10.30947 Alpha occ. eigenvalues -- -10.28539 -8.11393 -6.06202 -6.05838 -6.05552 Alpha occ. eigenvalues -- -1.35302 -1.34638 -1.19724 -1.15442 -1.09776 Alpha occ. eigenvalues -- -1.02701 -1.01863 -0.99438 -0.99365 -0.95715 Alpha occ. eigenvalues -- -0.93816 -0.92350 -0.91242 -0.88915 -0.87781 Alpha occ. eigenvalues -- -0.86939 -0.85097 -0.84112 -0.78283 -0.76789 Alpha occ. eigenvalues -- -0.75241 -0.74275 -0.73454 -0.73057 -0.71332 Alpha occ. eigenvalues -- -0.69950 -0.69590 -0.66689 -0.66481 -0.65068 Alpha occ. eigenvalues -- -0.64363 -0.63997 -0.62544 -0.61977 -0.60302 Alpha occ. eigenvalues -- -0.59227 -0.58737 -0.58013 -0.57444 -0.57148 Alpha occ. eigenvalues -- -0.56084 -0.55868 -0.54819 -0.54528 -0.54225 Alpha occ. eigenvalues -- -0.53349 -0.53168 -0.53050 -0.52424 -0.52057 Alpha occ. eigenvalues -- -0.51300 -0.50589 -0.50196 -0.49682 -0.48743 Alpha occ. eigenvalues -- -0.48016 -0.47539 -0.47329 -0.46630 -0.46272 Alpha occ. eigenvalues -- -0.45830 -0.45586 -0.45040 -0.44283 -0.43638 Alpha occ. eigenvalues -- -0.43150 -0.42993 -0.39610 -0.38967 -0.38224 Alpha occ. eigenvalues -- -0.37891 -0.37857 -0.37479 -0.35963 -0.35426 Alpha occ. eigenvalues -- -0.34941 -0.33272 -0.31559 Alpha virt. eigenvalues -- -0.01567 0.01787 0.02746 0.03416 0.03697 Alpha virt. eigenvalues -- 0.04218 0.04598 0.04611 0.05088 0.05182 Alpha virt. eigenvalues -- 0.05452 0.05943 0.06271 0.06825 0.06898 Alpha virt. eigenvalues -- 0.07134 0.07172 0.07543 0.07985 0.08296 Alpha virt. eigenvalues -- 0.08761 0.08962 0.09013 0.09485 0.09806 Alpha virt. eigenvalues -- 0.10042 0.10161 0.10476 0.10761 0.11329 Alpha virt. eigenvalues -- 0.11756 0.11840 0.12242 0.12658 0.12903 Alpha virt. eigenvalues -- 0.12938 0.13355 0.13544 0.14063 0.14214 Alpha virt. eigenvalues -- 0.14400 0.14649 0.15029 0.15198 0.15449 Alpha virt. eigenvalues -- 0.15517 0.15724 0.16049 0.16213 0.16624 Alpha virt. eigenvalues -- 0.16778 0.16975 0.17207 0.17385 0.17537 Alpha virt. eigenvalues -- 0.17648 0.17803 0.17915 0.18244 0.18314 Alpha virt. eigenvalues -- 0.18579 0.18763 0.19041 0.19439 0.19537 Alpha virt. eigenvalues -- 0.19655 0.19705 0.19830 0.20024 0.20334 Alpha virt. eigenvalues -- 0.20779 0.21019 0.21228 0.21328 0.21417 Alpha virt. eigenvalues -- 0.21815 0.22018 0.22285 0.22500 0.22707 Alpha virt. eigenvalues -- 0.22993 0.23327 0.23452 0.23567 0.23748 Alpha virt. eigenvalues -- 0.24042 0.24370 0.24454 0.24707 0.24805 Alpha virt. eigenvalues -- 0.25222 0.25425 0.25602 0.26008 0.26240 Alpha virt. eigenvalues -- 0.26389 0.26562 0.26861 0.27178 0.27340 Alpha virt. eigenvalues -- 0.27480 0.27649 0.28097 0.28353 0.28698 Alpha virt. eigenvalues -- 0.28933 0.29099 0.29263 0.29473 0.29921 Alpha virt. eigenvalues -- 0.30218 0.30500 0.30537 0.30868 0.31025 Alpha virt. eigenvalues -- 0.31220 0.31488 0.31605 0.31709 0.32065 Alpha virt. eigenvalues -- 0.32265 0.32397 0.32519 0.32746 0.32817 Alpha virt. eigenvalues -- 0.32978 0.33323 0.33435 0.33671 0.33905 Alpha virt. eigenvalues -- 0.34208 0.34324 0.34360 0.34616 0.34958 Alpha virt. eigenvalues -- 0.35200 0.35363 0.35523 0.35767 0.36064 Alpha virt. eigenvalues -- 0.36282 0.36420 0.36835 0.37100 0.37346 Alpha virt. eigenvalues -- 0.37637 0.37720 0.38273 0.38528 0.38641 Alpha virt. eigenvalues -- 0.39398 0.39533 0.39661 0.39973 0.40332 Alpha virt. eigenvalues -- 0.40460 0.40648 0.41074 0.41456 0.41681 Alpha virt. eigenvalues -- 0.42143 0.42295 0.42411 0.43006 0.43213 Alpha virt. eigenvalues -- 0.43660 0.44199 0.44352 0.44627 0.45124 Alpha virt. eigenvalues -- 0.45321 0.45493 0.46006 0.46635 0.46974 Alpha virt. eigenvalues -- 0.47259 0.47759 0.47816 0.48040 0.48369 Alpha virt. eigenvalues -- 0.48631 0.48741 0.48842 0.49339 0.49701 Alpha virt. eigenvalues -- 0.50109 0.50500 0.50931 0.51324 0.51982 Alpha virt. eigenvalues -- 0.52076 0.52203 0.52400 0.52877 0.53217 Alpha virt. eigenvalues -- 0.53481 0.54030 0.54127 0.54319 0.54869 Alpha virt. eigenvalues -- 0.54940 0.55037 0.55616 0.56265 0.56542 Alpha virt. eigenvalues -- 0.56645 0.56908 0.56990 0.57821 0.58109 Alpha virt. eigenvalues -- 0.58440 0.58789 0.58947 0.59358 0.59696 Alpha virt. eigenvalues -- 0.60241 0.60684 0.60804 0.61370 0.61741 Alpha virt. eigenvalues -- 0.62233 0.62324 0.63036 0.63241 0.63406 Alpha virt. eigenvalues -- 0.63674 0.63977 0.64907 0.65273 0.65361 Alpha virt. eigenvalues -- 0.65754 0.66283 0.66588 0.66955 0.67039 Alpha virt. eigenvalues -- 0.67296 0.67594 0.67912 0.68527 0.68887 Alpha virt. eigenvalues -- 0.69222 0.69567 0.69697 0.70431 0.70700 Alpha virt. eigenvalues -- 0.70772 0.71341 0.71564 0.72104 0.72235 Alpha virt. eigenvalues -- 0.72661 0.72868 0.72990 0.73568 0.73756 Alpha virt. eigenvalues -- 0.74263 0.74732 0.74811 0.75046 0.75393 Alpha virt. eigenvalues -- 0.75595 0.75949 0.76289 0.76662 0.76988 Alpha virt. eigenvalues -- 0.77428 0.78011 0.78342 0.78385 0.79151 Alpha virt. eigenvalues -- 0.79527 0.79939 0.80215 0.80445 0.80836 Alpha virt. eigenvalues -- 0.81203 0.81436 0.81513 0.81733 0.82132 Alpha virt. eigenvalues -- 0.82261 0.82796 0.83079 0.83632 0.83645 Alpha virt. eigenvalues -- 0.83987 0.84311 0.84675 0.85054 0.85178 Alpha virt. eigenvalues -- 0.85463 0.86032 0.86121 0.86874 0.86932 Alpha virt. eigenvalues -- 0.87164 0.87648 0.88109 0.88671 0.88787 Alpha virt. eigenvalues -- 0.89043 0.89306 0.89670 0.89887 0.90215 Alpha virt. eigenvalues -- 0.90526 0.90902 0.91165 0.91467 0.91793 Alpha virt. eigenvalues -- 0.92428 0.92538 0.93339 0.93378 0.93988 Alpha virt. eigenvalues -- 0.94512 0.94819 0.95036 0.95517 0.95785 Alpha virt. eigenvalues -- 0.96048 0.96509 0.96668 0.96718 0.97231 Alpha virt. eigenvalues -- 0.97278 0.97548 0.97797 0.98022 0.98511 Alpha virt. eigenvalues -- 0.98804 0.99225 0.99862 1.00150 1.00625 Alpha virt. eigenvalues -- 1.00788 1.01043 1.01424 1.02172 1.02290 Alpha virt. eigenvalues -- 1.02669 1.02945 1.03165 1.03380 1.03770 Alpha virt. eigenvalues -- 1.04208 1.04729 1.05345 1.05425 1.05664 Alpha virt. eigenvalues -- 1.06175 1.06664 1.07063 1.07436 1.07703 Alpha virt. eigenvalues -- 1.07798 1.08331 1.08661 1.09283 1.09792 Alpha virt. eigenvalues -- 1.10331 1.10508 1.10973 1.11237 1.11684 Alpha virt. eigenvalues -- 1.12481 1.12814 1.13124 1.13413 1.13612 Alpha virt. eigenvalues -- 1.14085 1.14978 1.15155 1.15544 1.15970 Alpha virt. eigenvalues -- 1.16540 1.17392 1.17842 1.18001 1.18589 Alpha virt. eigenvalues -- 1.18891 1.19414 1.19613 1.20159 1.20403 Alpha virt. eigenvalues -- 1.21147 1.21976 1.23047 1.23429 1.24178 Alpha virt. eigenvalues -- 1.24281 1.24675 1.25285 1.25716 1.26358 Alpha virt. eigenvalues -- 1.26580 1.26890 1.27665 1.28077 1.28467 Alpha virt. eigenvalues -- 1.29120 1.29280 1.29970 1.30521 1.30841 Alpha virt. eigenvalues -- 1.31526 1.32170 1.32611 1.33211 1.33406 Alpha virt. eigenvalues -- 1.34108 1.34801 1.35379 1.35732 1.36287 Alpha virt. eigenvalues -- 1.37479 1.37696 1.38209 1.38773 1.38944 Alpha virt. eigenvalues -- 1.40039 1.40601 1.41661 1.41910 1.42619 Alpha virt. eigenvalues -- 1.42814 1.43390 1.43638 1.44186 1.44752 Alpha virt. eigenvalues -- 1.44956 1.46921 1.47334 1.47718 1.48108 Alpha virt. eigenvalues -- 1.48600 1.49544 1.49710 1.50351 1.50424 Alpha virt. eigenvalues -- 1.51070 1.51913 1.51955 1.52189 1.52358 Alpha virt. eigenvalues -- 1.53267 1.53850 1.54631 1.54890 1.55508 Alpha virt. eigenvalues -- 1.56027 1.56536 1.57307 1.57527 1.58220 Alpha virt. eigenvalues -- 1.58575 1.59658 1.60219 1.60385 1.60811 Alpha virt. eigenvalues -- 1.61371 1.61597 1.62573 1.64240 1.64822 Alpha virt. eigenvalues -- 1.65667 1.65962 1.66108 1.66333 1.67941 Alpha virt. eigenvalues -- 1.68438 1.68841 1.69901 1.71016 1.71919 Alpha virt. eigenvalues -- 1.72964 1.73529 1.75091 1.75533 1.75712 Alpha virt. eigenvalues -- 1.76552 1.77121 1.77675 1.79139 1.79812 Alpha virt. eigenvalues -- 1.80236 1.81127 1.81359 1.82029 1.82582 Alpha virt. eigenvalues -- 1.84160 1.85293 1.85920 1.86209 1.87415 Alpha virt. eigenvalues -- 1.87828 1.88253 1.88897 1.89828 1.90395 Alpha virt. eigenvalues -- 1.91934 1.92793 1.93298 1.94622 1.95299 Alpha virt. eigenvalues -- 1.96055 1.96329 1.97216 1.97308 1.98590 Alpha virt. eigenvalues -- 1.98793 1.99464 2.01388 2.02652 2.04069 Alpha virt. eigenvalues -- 2.04757 2.05242 2.07017 2.07981 2.08266 Alpha virt. eigenvalues -- 2.08557 2.09901 2.10482 2.10796 2.12796 Alpha virt. eigenvalues -- 2.13056 2.13394 2.14562 2.15001 2.15726 Alpha virt. eigenvalues -- 2.17001 2.17518 2.18462 2.18841 2.19348 Alpha virt. eigenvalues -- 2.20033 2.21385 2.23176 2.23901 2.24792 Alpha virt. eigenvalues -- 2.25224 2.26183 2.27304 2.27561 2.28703 Alpha virt. eigenvalues -- 2.30210 2.31834 2.33580 2.34121 2.35665 Alpha virt. eigenvalues -- 2.36070 2.37728 2.38882 2.39220 2.39838 Alpha virt. eigenvalues -- 2.41530 2.42845 2.44300 2.45125 2.45654 Alpha virt. eigenvalues -- 2.46406 2.47518 2.48574 2.49743 2.50113 Alpha virt. eigenvalues -- 2.51091 2.53521 2.53853 2.54464 2.56105 Alpha virt. eigenvalues -- 2.56459 2.58076 2.58845 2.59876 2.61387 Alpha virt. eigenvalues -- 2.62131 2.62659 2.63254 2.64151 2.64506 Alpha virt. eigenvalues -- 2.65841 2.67458 2.68788 2.69637 2.70666 Alpha virt. eigenvalues -- 2.72629 2.73742 2.74938 2.76265 2.76622 Alpha virt. eigenvalues -- 2.77618 2.78739 2.79940 2.83070 2.84029 Alpha virt. eigenvalues -- 2.86007 2.87717 2.88348 2.92089 2.92225 Alpha virt. eigenvalues -- 2.92844 2.94305 2.97463 2.97718 2.98318 Alpha virt. eigenvalues -- 2.98592 2.98822 3.00087 3.00571 3.01145 Alpha virt. eigenvalues -- 3.01764 3.02740 3.03379 3.03970 3.04853 Alpha virt. eigenvalues -- 3.05441 3.05682 3.06928 3.07259 3.07793 Alpha virt. eigenvalues -- 3.10622 3.11339 3.12704 3.12888 3.13647 Alpha virt. eigenvalues -- 3.16004 3.16462 3.18052 3.18874 3.19913 Alpha virt. eigenvalues -- 3.20063 3.21363 3.22743 3.22753 3.23357 Alpha virt. eigenvalues -- 3.23991 3.24740 3.26327 3.27000 3.27676 Alpha virt. eigenvalues -- 3.28203 3.28613 3.30509 3.31523 3.32029 Alpha virt. eigenvalues -- 3.33368 3.34434 3.35396 3.36113 3.36747 Alpha virt. eigenvalues -- 3.38009 3.38417 3.38743 3.39907 3.40244 Alpha virt. eigenvalues -- 3.42038 3.42341 3.42829 3.43843 3.44709 Alpha virt. eigenvalues -- 3.45168 3.45493 3.45942 3.47033 3.48582 Alpha virt. eigenvalues -- 3.48854 3.49238 3.49619 3.50096 3.50494 Alpha virt. eigenvalues -- 3.51258 3.51853 3.52401 3.53080 3.53175 Alpha virt. eigenvalues -- 3.53865 3.54492 3.55118 3.55876 3.56704 Alpha virt. eigenvalues -- 3.56914 3.57182 3.57846 3.58185 3.58699 Alpha virt. eigenvalues -- 3.59508 3.61042 3.61367 3.61478 3.62473 Alpha virt. eigenvalues -- 3.63021 3.64036 3.64708 3.65071 3.66124 Alpha virt. eigenvalues -- 3.66598 3.67081 3.68024 3.68258 3.68696 Alpha virt. eigenvalues -- 3.69347 3.69677 3.69910 3.70763 3.70996 Alpha virt. eigenvalues -- 3.72002 3.72294 3.72841 3.73480 3.74337 Alpha virt. eigenvalues -- 3.74492 3.75073 3.75667 3.76753 3.76810 Alpha virt. eigenvalues -- 3.77590 3.78601 3.78631 3.78952 3.79905 Alpha virt. eigenvalues -- 3.80644 3.80840 3.81167 3.81789 3.83115 Alpha virt. eigenvalues -- 3.83155 3.84449 3.85898 3.86437 3.86856 Alpha virt. eigenvalues -- 3.87177 3.87467 3.87924 3.89350 3.90285 Alpha virt. eigenvalues -- 3.90890 3.92017 3.92913 3.93701 3.94219 Alpha virt. eigenvalues -- 3.95012 3.96404 3.96755 3.97383 3.97480 Alpha virt. eigenvalues -- 3.98923 3.99047 4.00327 4.01555 4.01794 Alpha virt. eigenvalues -- 4.02737 4.04422 4.06316 4.07378 4.07649 Alpha virt. eigenvalues -- 4.10123 4.10397 4.11705 4.11968 4.13217 Alpha virt. eigenvalues -- 4.14053 4.15183 4.16147 4.16361 4.17250 Alpha virt. eigenvalues -- 4.17398 4.17850 4.18842 4.20291 4.21432 Alpha virt. eigenvalues -- 4.22392 4.22746 4.25003 4.25810 4.26414 Alpha virt. eigenvalues -- 4.27861 4.29158 4.29572 4.31447 4.32929 Alpha virt. eigenvalues -- 4.34743 4.35063 4.39918 4.41651 4.42659 Alpha virt. eigenvalues -- 4.46169 4.49533 4.51512 4.53855 4.60805 Alpha virt. eigenvalues -- 4.61301 4.62172 4.64183 4.66520 4.69104 Alpha virt. eigenvalues -- 4.74622 4.77931 4.79201 4.85037 4.88830 Alpha virt. eigenvalues -- 4.90337 4.91959 4.92081 4.94033 4.95676 Alpha virt. eigenvalues -- 4.99615 5.05982 5.08787 5.11806 5.13019 Alpha virt. eigenvalues -- 5.15561 5.16212 5.17602 5.19810 5.20530 Alpha virt. eigenvalues -- 5.21421 5.22728 5.24301 5.27060 5.28350 Alpha virt. eigenvalues -- 5.31165 5.32458 5.36517 5.38867 5.39811 Alpha virt. eigenvalues -- 5.42031 5.44699 5.47277 5.51277 5.57193 Alpha virt. eigenvalues -- 5.63027 5.64175 5.70850 5.73518 5.80197 Alpha virt. eigenvalues -- 5.84715 5.90343 6.05538 6.07675 6.47662 Alpha virt. eigenvalues -- 6.55112 6.62417 6.73979 6.89500 6.95781 Alpha virt. eigenvalues -- 7.10224 7.23249 7.27625 7.39243 7.62315 Alpha virt. eigenvalues -- 8.27485 8.35443 8.36294 8.36954 8.39558 Alpha virt. eigenvalues -- 8.39807 8.44790 8.45305 8.46851 8.47291 Alpha virt. eigenvalues -- 8.49771 8.50981 8.51989 8.52923 8.53294 Alpha virt. eigenvalues -- 8.56216 8.58679 8.59018 8.59844 8.60835 Alpha virt. eigenvalues -- 8.61620 8.62203 8.63359 8.64763 8.65229 Alpha virt. eigenvalues -- 8.66517 8.67864 8.68503 8.69491 8.72117 Alpha virt. eigenvalues -- 8.75713 8.76680 8.77125 8.78988 8.79949 Alpha virt. eigenvalues -- 8.81307 8.81477 8.84575 8.85823 8.86646 Alpha virt. eigenvalues -- 8.87415 8.88679 8.89691 8.91980 8.94397 Alpha virt. eigenvalues -- 8.95071 8.97264 8.98544 9.01069 9.01866 Alpha virt. eigenvalues -- 9.05496 9.08515 9.18339 9.25387 9.29404 Alpha virt. eigenvalues -- 9.32033 9.35761 9.38804 9.61300 9.69116 Alpha virt. eigenvalues -- 9.86615 9.91311 17.48648 17.87732 17.99332 Alpha virt. eigenvalues -- 23.83952 23.87419 23.99538 24.05028 24.11961 Alpha virt. eigenvalues -- 24.14372 24.16021 24.16632 24.17492 24.19696 Alpha virt. eigenvalues -- 24.20639 24.21288 24.22684 24.24370 24.27894 Alpha virt. eigenvalues -- 24.29702 24.31801 24.32624 24.33924 24.38001 Alpha virt. eigenvalues -- 24.39193 24.43054 35.75270 35.76615 35.87102 Alpha virt. eigenvalues -- 35.88650 36.01217 50.32385 67.01697 67.05589 Alpha virt. eigenvalues -- 189.58164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.776889 -0.006901 0.000006 0.018552 -0.016077 -0.002290 2 F -0.006901 9.253602 0.000172 -0.003594 -0.000838 -0.001472 3 F 0.000006 0.000172 9.318492 0.002921 0.000787 0.000119 4 O 0.018552 -0.003594 0.002921 8.506873 0.056631 -0.039997 5 N -0.016077 -0.000838 0.000787 0.056631 6.655312 -0.168888 6 N -0.002290 -0.001472 0.000119 -0.039997 -0.168888 7.336712 7 N 0.000274 -0.000319 0.001183 -0.004789 0.033801 -0.020446 8 N -0.215485 0.000023 -0.000024 0.027843 -0.006632 0.002871 9 N 0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005218 -0.002197 0.001252 0.014125 -0.010273 0.326413 11 C -0.010479 -0.007101 -0.014328 -0.034175 0.285015 -0.171833 12 C 0.182640 -0.066913 -0.000512 0.003087 -0.392985 -0.084370 13 C 0.145282 -0.110531 -0.036792 0.092953 -0.116064 0.002801 14 C 0.198328 -0.024895 0.003666 -0.030007 -0.012153 -0.038520 15 C -0.148272 -0.029626 -0.003268 0.085308 -0.005468 0.000717 16 C -1.497225 0.026128 0.000137 0.047432 0.010010 -0.005591 17 C -3.185014 -0.002027 -0.000003 -0.055246 0.012662 0.017508 18 C 2.755633 0.005263 0.000014 -0.022917 -0.000875 -0.015812 19 C -0.014603 -0.000000 -0.000000 -0.000269 -0.000146 0.000164 20 C 0.280799 -0.000038 -0.000001 0.001590 -0.001774 0.001602 21 C -0.209864 -0.000017 -0.000000 -0.001565 0.000116 0.002349 22 C -0.035742 -0.000002 -0.000000 0.001848 -0.000619 0.000803 23 C -0.031730 -0.000001 0.000000 0.000658 -0.000643 0.000336 24 C -0.056803 -0.000001 0.000001 -0.002215 0.002051 -0.001661 25 C 0.315258 0.000101 -0.000002 0.029391 -0.001793 -0.008647 26 C -0.049195 0.022292 -0.071931 -0.088489 0.041126 0.113751 27 C 0.046342 0.018747 -0.036280 -0.069724 0.150408 0.044151 28 C 0.019306 0.000256 0.323603 0.071369 0.049973 -0.008611 29 C -0.005798 0.080408 -0.189642 0.031306 0.025053 0.015481 30 C -0.022723 -0.009861 0.033750 -0.010280 0.046332 -0.016792 31 C -0.097759 0.163576 0.014548 -0.050112 0.107286 -0.006198 32 H 0.000354 -0.000047 -0.000035 0.001234 0.012248 -0.044337 33 H -0.000221 0.002536 -0.001801 -0.002061 -0.074914 0.006486 34 H 0.006559 -0.001467 0.000547 0.024262 -0.072676 0.102934 35 H -0.151649 0.018402 0.000172 -0.014901 -0.003869 -0.007807 36 H -0.185178 -0.000041 -0.000000 -0.000103 -0.000713 0.000518 37 H 0.011359 0.000004 0.000000 -0.000345 0.000294 -0.000195 38 H 0.000424 -0.000000 -0.000000 0.000037 -0.000000 0.000015 39 H 0.000067 0.000000 -0.000000 -0.000280 -0.000077 0.000374 40 H 0.000825 0.000048 -0.000009 0.004392 0.003616 -0.007131 41 H -0.000595 -0.001446 -0.025164 -0.005359 0.010283 -0.014161 42 H 0.000025 -0.001224 -0.014842 -0.000412 0.000098 -0.000132 43 H 0.000944 -0.025475 -0.001174 0.000125 -0.001251 0.000115 44 H -0.008013 0.004786 -0.000096 0.008501 0.026097 -0.011511 45 H -0.077583 -0.002558 0.000032 -0.008241 -0.081248 0.025819 46 H -0.004751 -0.001629 0.000598 -0.013462 -0.002508 0.001725 47 H 0.000296 0.000580 -0.000186 -0.000489 -0.000321 0.000298 48 H 0.002799 0.002399 -0.001106 0.003592 0.001527 -0.001505 7 8 9 10 11 12 1 S 0.000274 -0.215485 0.000045 0.005218 -0.010479 0.182640 2 F -0.000319 0.000023 0.000000 -0.002197 -0.007101 -0.066913 3 F 0.001183 -0.000024 0.000000 0.001252 -0.014328 -0.000512 4 O -0.004789 0.027843 0.000000 0.014125 -0.034175 0.003087 5 N 0.033801 -0.006632 0.000000 -0.010273 0.285015 -0.392985 6 N -0.020446 0.002871 0.000000 0.326413 -0.171833 -0.084370 7 N 6.928295 -0.000206 0.000000 0.313904 0.164070 0.066211 8 N -0.000206 7.123451 0.000029 0.001131 0.003748 0.164418 9 N 0.000000 0.000029 6.856780 0.000000 -0.000000 -0.000002 10 C 0.313904 0.001131 0.000000 5.012883 -0.314490 0.001186 11 C 0.164070 0.003748 -0.000000 -0.314490 6.350224 -1.214086 12 C 0.066211 0.164418 -0.000002 0.001186 -1.214086 12.770622 13 C 0.009102 -0.001506 -0.000009 -0.059764 0.352926 -2.103925 14 C 0.009849 -0.244582 0.000023 -0.027430 -0.053485 0.815929 15 C 0.000868 0.102551 -0.000000 0.001469 -0.014937 -0.208559 16 C 0.004262 0.422894 -0.000152 -0.015215 0.016287 0.213151 17 C -0.000455 0.123628 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-0.000108 -0.002316 -0.000545 34 H -0.001039 0.000144 0.001254 -0.033864 -0.035343 -0.000246 35 H -0.000158 -0.000003 0.000023 -0.002608 -0.001634 -0.000441 36 H -0.032187 0.001833 -0.000265 -0.000276 0.000077 0.000000 37 H 0.675844 -0.014762 0.001752 -0.002935 0.000011 0.000000 38 H -0.014762 0.618922 -0.000985 0.001949 -0.000002 0.000000 39 H 0.001752 -0.000985 0.615448 -0.016171 -0.000035 -0.000000 40 H -0.002935 0.001949 -0.016171 0.685204 0.001627 0.000007 41 H 0.000011 -0.000002 -0.000035 0.001627 0.650194 0.002568 42 H 0.000000 0.000000 -0.000000 0.000007 0.002568 0.638424 43 H -0.000000 0.000000 -0.000000 0.000002 0.001042 0.003592 44 H 0.000229 -0.000011 -0.000001 0.000711 0.001116 -0.000167 45 H 0.000586 -0.000161 -0.000028 -0.003542 -0.005424 -0.000253 46 H 0.000401 -0.000040 0.000302 -0.007677 -0.002140 -0.000101 47 H -0.000439 0.000035 -0.000053 0.002007 -0.000031 0.000102 48 H 0.000012 -0.000000 -0.000017 0.000775 -0.000939 -0.000643 43 44 45 46 47 48 1 S 0.000944 -0.008013 -0.077583 -0.004751 0.000296 0.002799 2 F -0.025475 0.004786 -0.002558 -0.001629 0.000580 0.002399 3 F -0.001174 -0.000096 0.000032 0.000598 -0.000186 -0.001106 4 O 0.000125 0.008501 -0.008241 -0.013462 -0.000489 0.003592 5 N -0.001251 0.026097 -0.081248 -0.002508 -0.000321 0.001527 6 N 0.000115 -0.011511 0.025819 0.001725 0.000298 -0.001505 7 N 0.000123 -0.006513 0.004832 0.000010 0.000060 0.000192 8 N -0.000113 0.013863 -0.027073 -0.011286 0.007189 0.004759 9 N -0.000000 -0.000000 -0.000007 0.000000 0.000000 -0.000000 10 C -0.000107 0.002180 -0.029892 -0.001404 0.000298 0.001121 11 C 0.000902 0.049736 0.013928 0.004590 -0.001056 -0.008570 12 C 0.002066 0.384606 0.246541 -0.017926 -0.027047 0.014942 13 C 0.005319 -0.138521 -0.041160 -0.008800 -0.015681 0.013797 14 C -0.003620 0.026686 0.058884 0.009467 -0.079046 -0.135496 15 C 0.004059 0.004226 -0.063721 0.325883 0.529260 0.487395 16 C -0.002980 -0.001022 0.177332 0.019341 0.009998 -0.072611 17 C -0.000029 -0.005808 0.063621 -0.007477 0.008856 -0.007970 18 C -0.000475 0.000975 -0.077106 -0.011262 -0.026783 0.001047 19 C 0.000000 0.000084 0.001499 0.000087 -0.000039 -0.000003 20 C -0.000015 -0.001351 0.005327 -0.000641 -0.002715 0.002350 21 C -0.000012 -0.000681 0.000966 0.002429 -0.002298 0.000153 22 C -0.000001 -0.000143 -0.001136 0.000651 -0.000269 0.000076 23 C 0.000001 0.000109 0.003871 0.000710 -0.000253 -0.000075 24 C 0.000005 0.000832 0.004057 -0.001162 0.001647 -0.001221 25 C 0.000017 0.001940 -0.016843 0.005146 0.001606 -0.001766 26 C 0.008186 -0.018464 -0.049694 0.038225 0.011330 0.016028 27 C 0.008112 -0.003644 0.005955 0.015819 -0.006491 0.024288 28 C -0.018604 -0.005029 0.004906 -0.005757 -0.007904 -0.004565 29 C -0.084702 0.008684 -0.001050 -0.002473 0.002520 0.010766 30 C 0.384420 0.040419 -0.014246 0.001137 0.004342 0.014924 31 C -0.027227 0.021643 -0.028013 -0.005046 0.013971 0.050454 32 H -0.000042 0.001693 -0.004462 -0.000129 0.000012 0.000043 33 H -0.000642 -0.020686 0.017789 0.000240 -0.000280 -0.000759 34 H 0.000044 -0.007708 0.025520 0.009487 0.000327 -0.003075 35 H -0.006019 -0.025304 0.027851 0.007892 -0.034824 -0.018395 36 H -0.000002 -0.000716 -0.001851 -0.000709 0.001465 -0.000366 37 H -0.000000 0.000229 0.000586 0.000401 -0.000439 0.000012 38 H 0.000000 -0.000011 -0.000161 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000001 -0.000028 0.000302 -0.000053 -0.000017 40 H 0.000002 0.000711 -0.003542 -0.007677 0.002007 0.000775 41 H 0.001042 0.001116 -0.005424 -0.002140 -0.000031 -0.000939 42 H 0.003592 -0.000167 -0.000253 -0.000101 0.000102 -0.000643 43 H 0.662284 -0.002634 0.000548 0.000309 0.000160 -0.001500 44 H -0.002634 0.699689 -0.103643 -0.003153 0.001378 0.002615 45 H 0.000548 -0.103643 0.793721 0.008200 -0.005070 -0.005548 46 H 0.000309 -0.003153 0.008200 0.634825 -0.027099 -0.040906 47 H 0.000160 0.001378 -0.005070 -0.027099 0.576800 -0.005774 48 H -0.001500 0.002615 -0.005548 -0.040906 -0.005774 0.601920 Mulliken charges: 1 1 S -0.734277 2 F -0.299100 3 F -0.304802 4 O -0.574996 5 N 0.442078 6 N -0.326154 7 N -0.440811 8 N -0.135296 9 N -0.255825 10 C 0.307995 11 C 0.191486 12 C -0.497038 13 C -0.146580 14 C -0.105457 15 C -0.440994 16 C 1.148032 17 C 0.726217 18 C -0.388405 19 C -0.835058 20 C 0.600572 21 C -0.125949 22 C -0.288375 23 C 1.060942 24 C -0.419679 25 C 0.012283 26 C 0.337453 27 C -0.224399 28 C -0.027842 29 C 0.094999 30 C -0.222681 31 C 0.230901 32 H 0.027998 33 H 0.037645 34 H 0.544911 35 H 0.107463 36 H 0.039597 37 H 0.036114 38 H 0.075828 39 H 0.089167 40 H 0.004174 41 H 0.059060 42 H 0.090253 43 H 0.094249 44 H 0.062019 45 H 0.157771 46 H 0.090060 47 H 0.069610 48 H 0.054839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.734277 2 F -0.299100 3 F -0.304802 4 O -0.030085 5 N 0.442078 6 N -0.326154 7 N -0.440811 8 N -0.135296 9 N -0.255825 10 C 0.335992 11 C 0.229131 12 C -0.277248 13 C -0.146580 14 C 0.002007 15 C -0.226486 16 C 1.148032 17 C 0.765813 18 C -0.388405 19 C -0.835058 20 C 0.600572 21 C -0.089835 22 C -0.212546 23 C 1.060942 24 C -0.330511 25 C 0.016457 26 C 0.337453 27 C -0.165338 28 C -0.027842 29 C 0.185252 30 C -0.128432 31 C 0.230901 Electronic spatial extent (au): = 99859.1749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4858 Y= 0.7138 Z= -2.9724 Tot= 11.8857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.1968 YY= -195.8516 ZZ= -233.3503 XY= -93.9049 XZ= -86.2740 YZ= -5.2280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6028 YY= 14.9479 ZZ= -22.5507 XY= -93.9049 XZ= -86.2740 YZ= -5.2280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -307.5104 YYY= -5110.9980 ZZZ= -3922.5139 XYY= -973.0167 XXY= -1695.4749 XXZ= -1220.3990 XZZ= -973.6739 YZZ= -1559.6787 YYZ= -1192.3847 XYZ= -536.8627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4195.4183 YYYY= -93810.9825 ZZZZ= -59210.8057 XXXY= -2259.4979 XXXZ= -2862.4480 YYYX= -11402.2560 YYYZ= -27098.9305 ZZZX= -12214.6575 ZZZY= -24029.6646 XXYY= -16294.1026 XXZZ= -10989.1185 YYZZ= -21671.2451 XXYZ= -8482.5100 YYXZ= -4742.9898 ZZXY= -5278.6909 N-N= 3.126498109722D+03 E-N=-1.046111039943D+04 KE= 1.789343973659D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\03-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0 ,-2.992201,7.926105,6.673683\F,0,-2.014861,10.809368,2.836291\F,0,2.40 3632,9.481213,-0.007213\O,0,1.073243,8.394693,4.462047\N,0,1.118744,11 .163742,5.087834\N,0,2.143206,10.900545,5.930218\N,0,2.714025,12.53303 4,4.472712\N,0,-0.509931,7.358245,6.485065\N,0,3.78759,4.284938,11.983 34\C,0,3.070958,11.746178,5.522276\C,0,1.479746,12.132186,4.227446\C,0 ,-0.105632,10.394845,5.142187\C,0,-0.065362,9.168626,4.18908\C,0,-1.36 4373,8.316392,4.369066\C,0,-1.36976,7.100486,3.431367\C,0,-1.497375,7. 857294,5.797616\C,0,-2.208439,7.236501,8.038604\C,0,-0.88983,7.008629, 7.764409\C,0,2.997369,4.747846,11.271936\C,0,0.110824,6.43212,8.681588 \C,0,-0.107451,6.40289,10.064203\C,0,0.833314,5.848536,10.917163\C,0,2 .017985,5.320138,10.39186\C,0,2.251916,5.352376,9.012988\C,0,1.301856, 5.90552,8.168661\C,0,0.057799,9.654003,2.747348\C,0,1.183245,9.330968, 1.9915\C,0,1.30619,9.807514,0.696457\C,0,0.343152,10.607211,0.103642\C ,0,-0.785306,10.935877,0.846444\C,0,-0.906442,10.458309,2.140019\H,0,4 .037466,11.801754,6.002616\H,0,0.820592,12.508925,3.45862\H,0,0.916212 ,7.9574,5.317641\H,0,-2.220526,8.95208,4.132513\H,0,-2.756685,7.022895 ,8.943935\H,0,-1.010506,6.831337,10.484952\H,0,0.659068,5.83128,11.986 826\H,0,3.171145,4.943802,8.609107\H,0,1.477131,5.927222,7.099581\H,0, 1.958976,8.713413,2.423699\H,0,0.474513,10.962784,-0.911028\H,0,-1.570 678,11.558176,0.434453\H,0,-0.944876,11.045813,4.894907\H,0,-0.215016, 10.059248,6.173872\H,0,-0.487844,6.482584,3.612405\H,0,-2.263973,6.495 584,3.598406\H,0,-1.362192,7.422383,2.387617\\Version=ES64L-G16RevA.03 \HF=-1795.3944494\RMSD=4.362e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 1 days 11 hours 32 minutes 33.5 seconds. Elapsed time: 0 days 8 hours 53 minutes 43.5 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 02:30:51 2024.