Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-24811.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= 24813. 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 24-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=dmso ) ---------------------------------------------------------------------- 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=21,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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 -2.96306 7.94774 6.6652 F -2.01109 10.80332 2.88963 F 2.35091 9.52868 -0.057 O 1.10699 8.41069 4.44276 N 1.13401 11.17108 5.05735 N 2.18297 10.90191 5.86027 N 2.70098 12.55652 4.41223 N -0.48315 7.35597 6.49073 N 3.71282 4.22461 12.03898 C 3.09537 11.75683 5.43849 C 1.46143 12.15364 4.19902 C -0.08678 10.39309 5.13806 C -0.04497 9.17288 4.18294 C -1.33031 8.30815 4.3663 C -1.30378 7.07958 3.44712 C -1.46336 7.86101 5.79892 C -2.1947 7.25606 8.036 C -0.87603 7.01314 7.76974 C 2.93813 4.69794 11.32021 C 0.10744 6.4243 8.6968 C -0.14302 6.37171 10.07428 C 0.77959 5.80343 10.93831 C 1.97577 5.28547 10.42748 C 2.24241 5.34008 9.05514 C 1.31015 5.90744 8.19917 C 0.06133 9.66438 2.74431 C 1.17555 9.35282 1.96613 C 1.26624 9.84197 0.67207 C 0.2872 10.64053 0.10349 C -0.8293 10.95738 0.87083 C -0.91983 10.46746 2.16286 H 4.07597 11.80975 5.88975 H 0.77334 12.53782 3.45834 H 0.97309 7.97469 5.30397 H -2.19549 8.92853 4.11894 H -2.7512 7.05161 8.93857 H -1.05713 6.79216 10.47939 H 0.58436 5.76585 12.00393 H 3.17139 4.93736 8.6676 H 1.50579 5.94721 7.13391 H 1.96572 8.73589 2.37401 H 0.40065 11.00201 -0.9114 H -1.62846 11.57824 0.48347 H -0.93515 11.03821 4.9039 H -0.17118 10.05314 6.17176 H -0.41593 6.47901 3.65569 H -2.19172 6.46552 3.61137 H -1.28333 7.38622 2.39895 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947736 6.665198 2 9 0 -2.011089 10.803317 2.889626 3 9 0 2.350906 9.528676 -0.057000 4 8 0 1.106991 8.410690 4.442761 5 7 0 1.134013 11.171083 5.057352 6 7 0 2.182971 10.901908 5.860266 7 7 0 2.700983 12.556523 4.412226 8 7 0 -0.483147 7.355970 6.490733 9 7 0 3.712820 4.224613 12.038981 10 6 0 3.095372 11.756834 5.438493 11 6 0 1.461426 12.153638 4.199021 12 6 0 -0.086784 10.393092 5.138056 13 6 0 -0.044971 9.172881 4.182936 14 6 0 -1.330308 8.308152 4.366296 15 6 0 -1.303777 7.079584 3.447119 16 6 0 -1.463361 7.861012 5.798920 17 6 0 -2.194696 7.256057 8.035996 18 6 0 -0.876033 7.013138 7.769742 19 6 0 2.938131 4.697936 11.320208 20 6 0 0.107444 6.424303 8.696796 21 6 0 -0.143023 6.371706 10.074278 22 6 0 0.779594 5.803431 10.938309 23 6 0 1.975771 5.285466 10.427480 24 6 0 2.242412 5.340075 9.055138 25 6 0 1.310153 5.907440 8.199174 26 6 0 0.061327 9.664376 2.744309 27 6 0 1.175548 9.352822 1.966127 28 6 0 1.266243 9.841965 0.672074 29 6 0 0.287203 10.640533 0.103487 30 6 0 -0.829299 10.957376 0.870829 31 6 0 -0.919834 10.467458 2.162863 32 1 0 4.075970 11.809752 5.889749 33 1 0 0.773335 12.537825 3.458342 34 1 0 0.973087 7.974689 5.303969 35 1 0 -2.195491 8.928530 4.118941 36 1 0 -2.751201 7.051606 8.938574 37 1 0 -1.057133 6.792155 10.479390 38 1 0 0.584363 5.765849 12.003934 39 1 0 3.171390 4.937363 8.667604 40 1 0 1.505785 5.947210 7.133912 41 1 0 1.965724 8.735890 2.374009 42 1 0 0.400647 11.002013 -0.911395 43 1 0 -1.628458 11.578237 0.483470 44 1 0 -0.935149 11.038206 4.903904 45 1 0 -0.171180 10.053139 6.171761 46 1 0 -0.415932 6.479008 3.655685 47 1 0 -2.191719 6.465523 3.611370 48 1 0 -1.283328 7.386224 2.398949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828616 0.000000 3 F 8.713525 5.416116 0.000000 4 O 4.660348 4.226028 4.800528 0.000000 5 N 5.455375 3.837441 5.507715 2.828113 0.000000 6 N 5.988042 5.140483 6.076842 3.061572 1.348124 7 N 7.641868 5.253158 5.409657 4.441810 2.188841 8 N 2.555500 5.214094 7.458238 2.799136 4.384618 9 N 9.343796 12.639350 13.277826 9.056276 10.180709 10 C 7.260757 5.786351 5.976568 4.017689 2.082139 11 C 6.583896 3.949208 5.078909 3.767585 1.345119 12 C 4.072453 2.987754 5.803288 2.416289 1.449872 13 C 4.022167 2.862969 4.883019 1.405511 2.479399 14 C 2.842661 2.978232 5.882734 2.440653 3.840158 15 C 3.723296 3.831093 5.624376 2.928301 5.027528 16 C 1.734084 4.173866 7.184813 2.957706 4.272335 17 C 1.716941 6.253150 9.556353 5.014544 5.939701 18 C 2.539520 6.282463 8.831702 4.117565 5.355917 19 C 8.188671 11.525848 12.374237 8.027259 9.185850 20 C 3.984497 7.575432 9.555061 4.800171 6.068881 21 C 4.696625 8.645697 10.900869 6.118331 7.059347 22 C 6.071652 9.877655 11.715088 7.006935 7.970129 23 C 6.755329 10.156819 11.316796 6.807251 8.011699 24 C 6.293538 9.271074 10.029317 5.656136 7.156221 25 C 4.977571 7.949312 9.075292 4.518647 6.132537 26 C 5.240909 2.369222 3.620486 2.355819 2.961586 27 C 6.417444 3.620972 2.346366 2.650666 3.586568 28 C 7.575792 4.072179 1.343947 4.036334 4.584180 29 C 7.802012 3.615414 2.349649 4.947075 5.053647 30 C 6.869175 2.344334 3.607735 4.795157 4.628957 31 C 5.549304 1.353449 4.062861 3.679164 3.618210 32 H 8.066250 6.860462 6.598710 4.739434 3.123443 33 H 6.731528 3.329410 4.888899 4.256013 2.134222 34 H 4.164961 4.768175 5.749196 0.974529 3.209930 35 H 2.834526 2.249455 6.202289 3.358483 4.122530 36 H 2.452788 7.156317 10.634271 6.078247 6.865046 37 H 4.417689 8.637359 11.406962 6.613923 7.305794 38 H 6.771035 10.732337 12.757181 8.027432 8.818938 39 H 7.120633 9.728953 9.893031 5.845942 7.486260 40 H 4.918572 7.346029 8.077768 3.670159 5.633752 41 H 6.582429 4.511669 2.585861 2.263385 3.717827 42 H 8.834471 4.505964 2.589251 5.990064 6.016008 43 H 7.292150 2.556657 4.508675 5.761252 5.358863 44 H 4.094578 2.295678 6.139007 3.359588 2.079095 45 H 3.531399 3.836723 6.740433 2.705698 2.048227 46 H 4.207395 4.672368 5.544357 2.582669 5.136396 47 H 3.481061 4.401136 6.593579 3.918721 5.940846 48 H 4.619271 3.528020 4.881541 3.307616 5.218793 6 7 8 9 10 6 N 0.000000 7 N 2.258962 0.000000 8 N 4.480999 6.442408 0.000000 9 N 9.225141 11.340720 7.628538 0.000000 10 C 1.319571 1.359511 5.768935 10.034044 0.000000 11 C 2.201634 1.320710 5.661354 11.375552 2.088905 12 C 2.435625 3.602625 3.348275 10.005493 3.475079 13 C 3.281264 4.363699 2.969695 10.016177 4.256171 14 C 4.615479 5.856797 2.477411 10.048807 5.712238 15 C 5.708840 6.853203 3.164397 10.350710 6.722704 16 C 4.748321 6.427480 1.301727 8.885641 6.007444 17 C 6.098360 8.074300 2.308077 7.753211 7.415446 18 C 5.303408 7.402505 1.381216 6.860018 6.611311 19 C 8.298825 10.465842 6.487998 1.157935 9.189523 20 C 5.692334 7.917582 2.466478 5.385868 6.926770 21 C 6.609907 8.854330 3.731790 4.830900 7.808797 22 C 7.331470 9.585705 4.877071 3.508270 8.429342 23 C 7.242016 9.464538 5.082444 2.596090 8.247551 24 C 6.414416 8.593256 4.250727 3.508515 7.415016 25 C 5.583638 7.777255 2.869309 4.832063 6.709976 26 C 3.967625 4.256083 4.434059 11.371691 4.565352 27 C 4.310323 4.309762 5.216392 11.584415 4.639216 28 C 5.374124 4.839012 6.564856 12.913054 5.452631 29 C 6.066528 5.297413 7.223483 13.976942 6.131413 30 C 5.828493 5.249920 6.683806 13.809003 6.075009 31 C 4.846332 4.747014 5.348132 12.568703 5.339862 32 H 2.099642 2.152053 6.401789 9.771349 1.080743 33 H 3.229944 2.150830 6.133984 12.303554 3.150048 34 H 3.215882 4.977352 1.977837 8.181051 4.338987 35 H 5.108558 6.101132 3.321214 10.943583 6.142781 36 H 6.974730 8.973196 3.350915 7.706360 8.280830 37 H 6.980304 9.173977 4.068996 5.637113 8.203778 38 H 8.165740 10.403238 5.836390 3.487675 9.235913 39 H 6.665877 8.739629 4.893268 3.488172 7.545735 40 H 5.160406 7.247006 2.520741 5.647835 6.257233 41 H 4.110087 4.392285 4.984833 10.808129 4.448963 42 H 7.003006 6.004081 8.298567 14.987191 6.939191 43 H 6.625281 5.927582 7.431452 14.701526 6.848264 44 H 3.264334 3.970956 4.034996 10.905869 4.128839 45 H 2.521798 4.196691 2.733823 9.136818 3.756411 46 H 5.583594 6.871950 2.968346 9.612936 6.585067 47 H 6.623968 7.853673 3.464512 10.531376 7.699979 48 H 6.029592 6.830813 4.169401 11.308735 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525522 0.000000 13 C 3.339821 1.550135 0.000000 14 C 4.754947 2.547340 1.559958 0.000000 15 C 5.827326 3.914036 2.551061 1.534591 0.000000 16 C 5.435135 2.956879 2.518776 1.506668 2.483358 17 C 7.216364 4.762598 4.810572 3.914175 4.677892 18 C 6.681205 4.355775 4.268528 3.669724 4.344243 19 C 10.415347 8.933304 8.936704 8.922451 9.254813 20 C 7.408679 5.334195 5.287045 4.936522 5.475404 21 C 8.397835 6.367181 6.524117 6.143332 6.765181 22 C 9.284828 7.447049 7.593956 7.342797 7.879526 23 C 9.286013 7.636752 7.628219 7.536892 7.918316 24 C 8.403360 6.804533 6.607638 6.599928 6.859390 25 C 7.418834 5.607401 5.350667 5.237023 5.548746 26 C 3.205135 2.506589 1.523980 2.531172 3.006427 27 C 3.593343 3.568862 2.536984 3.623736 3.675323 28 C 4.221526 4.698874 3.806981 4.768851 4.683655 29 C 4.521248 5.054501 4.348131 5.121317 5.137261 30 C 4.213707 4.367948 3.843130 4.414486 4.679708 31 C 3.558025 3.090514 2.553823 3.112267 3.643407 32 H 3.132516 4.460996 5.181549 6.618909 7.568527 33 H 1.081515 2.856768 3.538009 4.810388 5.840113 34 H 4.350057 2.645662 1.931016 2.509194 3.071354 35 H 4.876554 2.762278 2.165303 1.092975 2.159884 36 H 8.138816 5.719142 5.868525 4.950108 5.679075 37 H 8.633173 6.514459 6.807177 6.304188 7.042463 38 H 10.123722 8.306750 8.554060 8.274224 8.860590 39 H 8.658339 7.269002 6.956784 7.080166 7.202062 40 H 6.865515 5.126947 4.638756 4.612718 4.771619 41 H 3.907171 3.820872 2.739721 3.875048 3.818973 42 H 5.344890 6.099527 5.431069 6.173096 6.106321 43 H 4.866599 5.044452 4.688200 5.085144 5.396898 44 H 2.735803 1.091202 2.188984 2.810404 4.234241 45 H 3.311978 1.091438 2.178579 2.765549 4.189091 46 H 6.001759 4.198311 2.769938 2.164906 1.091998 47 H 6.785680 4.710342 3.502142 2.169614 1.092012 48 H 5.788106 4.239774 2.812167 2.173157 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430089 0.000000 18 C 2.224406 1.367031 0.000000 19 C 7.737106 6.608778 5.702089 0.000000 20 C 3.595726 2.535413 1.474240 4.227934 0.000000 21 C 4.715932 3.024241 2.501924 3.721204 1.401056 22 C 5.973090 4.402266 3.774163 2.455045 2.421084 23 C 6.315428 5.195692 4.263943 1.438156 2.789778 24 C 5.539931 4.939389 3.765114 2.454976 2.421167 25 C 4.155724 3.758904 2.487245 3.722105 1.400458 26 C 3.861016 6.236312 5.758705 10.319282 6.777337 27 C 4.886680 7.252467 6.585215 10.595919 7.417478 28 C 6.136731 8.537703 7.935269 11.943157 8.798829 29 C 6.574813 8.974363 8.560524 12.967525 9.573603 30 C 5.854535 8.179468 7.946962 12.750045 9.092414 31 C 4.506650 6.814107 6.585692 11.490354 7.752076 32 H 6.803307 8.041378 7.145923 9.020116 7.254776 33 H 5.688031 7.593497 7.199358 11.311903 8.078364 34 H 2.488811 4.244438 3.228601 7.126966 3.829401 35 H 2.120834 4.259165 4.328746 9.803583 5.703632 36 H 3.488710 1.079882 2.209955 6.601548 2.936634 37 H 4.818120 2.734854 2.724669 4.588558 2.160832 38 H 6.861857 5.068375 4.649394 2.673601 3.405609 39 H 6.185304 5.879639 4.636446 2.673582 3.405820 40 H 3.776330 4.027455 2.685803 4.597540 2.150717 41 H 4.924840 7.180327 6.336986 9.863322 6.983858 42 H 7.639944 10.041105 9.638629 13.992581 10.647006 43 H 6.488376 8.720236 8.631108 13.624506 9.850640 44 H 3.342847 5.069626 4.941426 9.816836 6.063096 45 H 2.571801 3.923475 3.505990 8.053106 4.429660 46 H 2.756900 4.791130 4.174021 8.553763 5.068502 47 H 2.695045 4.494693 4.395790 9.426872 5.581165 48 H 3.437679 5.711728 5.399120 10.229197 6.520921 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407064 1.400026 0.000000 24 C 2.791632 2.429170 1.399072 0.000000 25 C 2.417287 2.791983 2.407332 1.386969 0.000000 26 C 8.038152 9.086498 9.048263 7.955078 6.740155 27 C 8.738867 9.656863 9.422220 8.215498 7.123177 28 C 10.120779 11.042743 10.790415 9.565338 8.493506 29 C 10.854706 11.875747 11.752142 10.585356 9.433385 30 C 10.305475 11.423915 11.461612 10.390977 9.153346 31 C 8.942545 10.082145 10.175533 9.153869 7.886929 32 H 8.054969 8.510578 8.219985 7.432250 6.915235 33 H 9.090178 10.064890 10.129731 9.235254 8.168578 34 H 5.154717 6.041323 5.872620 4.756432 3.573422 35 H 6.798236 8.069768 8.394582 7.545729 6.169670 36 H 2.924838 4.245397 5.261212 5.280066 4.283740 37 H 1.084661 2.135825 3.386933 3.876084 3.403843 38 H 2.149355 1.084013 2.156848 3.409664 3.875954 39 H 3.875746 3.409819 2.155886 1.084140 2.150507 40 H 3.397722 3.875753 3.392106 2.145307 1.083807 41 H 8.326483 9.129811 8.761502 7.499707 6.508644 42 H 11.933999 12.945437 12.795703 11.609540 10.477802 43 H 11.013541 12.184037 12.307427 11.285911 10.016260 44 H 7.009740 8.170511 8.489839 7.732938 6.498072 45 H 5.365015 6.456312 6.741754 6.029284 4.846810 46 H 6.425288 7.410958 7.280247 6.125198 4.893807 47 H 6.780497 7.934173 8.075882 7.110750 5.798492 48 H 7.825613 8.926452 8.915841 7.805282 6.523462 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403647 1.386384 0.000000 29 C 2.824508 2.432444 1.385468 0.000000 30 C 2.444379 2.791717 2.382214 1.391323 0.000000 31 C 1.394882 2.381542 2.718938 2.393308 1.384763 32 H 5.532973 5.462944 6.244268 7.014461 7.069496 33 H 3.045243 3.540159 3.908185 3.884726 3.429501 34 H 3.199720 3.616826 5.002710 5.884061 5.638949 35 H 2.743048 4.022255 4.969795 5.021812 4.066070 36 H 7.287373 8.326462 9.605258 10.008549 9.167184 37 H 8.326589 9.166108 10.530093 11.147942 10.474990 38 H 10.060454 10.675835 12.061954 12.863572 12.365129 39 H 8.191616 8.269792 9.571479 10.685915 10.631828 40 H 5.930632 6.197842 7.548632 8.540439 8.353478 41 H 2.150799 1.082290 2.146918 3.405931 3.873849 42 H 3.907503 3.405941 2.145307 1.083293 2.165891 43 H 3.410224 3.874686 3.380755 2.166433 1.083591 44 H 2.746675 3.990751 4.917876 4.969536 4.035273 45 H 3.457257 4.471183 5.688351 6.113845 5.417624 46 H 3.347380 3.694079 4.800117 5.516412 5.289809 47 H 4.007577 4.730941 5.656618 5.990076 5.435393 48 H 2.667836 3.178193 3.938664 4.280916 3.910808 31 32 33 34 35 31 C 0.000000 32 H 6.375695 0.000000 33 H 2.971785 4.165240 0.000000 34 H 4.434365 4.967769 4.926302 0.000000 35 H 2.796755 7.125196 4.719887 3.514824 0.000000 36 H 7.805909 8.862593 8.517857 5.285145 5.201973 37 H 9.093477 8.519967 9.255185 5.683763 6.805532 38 H 11.009742 9.279189 10.905160 7.065381 8.938862 39 H 9.467403 7.467561 9.521245 5.037055 8.088458 40 H 7.143360 6.520981 7.581722 2.782648 5.628300 41 H 3.371847 5.124665 4.129441 3.185816 4.516371 42 H 3.388286 7.772773 4.646743 6.937084 6.028561 43 H 2.134558 7.862694 3.941990 6.556737 4.534217 44 H 2.799874 5.165122 2.693961 3.631329 2.579799 45 H 4.099196 4.604726 3.798475 2.526334 3.094616 46 H 4.288376 7.320181 6.177586 2.623600 3.062939 47 H 4.441998 8.546094 6.759276 3.893388 2.514766 48 H 3.111570 7.776590 5.647227 3.725163 2.483772 36 37 38 39 40 36 H 0.000000 37 H 2.304625 0.000000 38 H 4.709097 2.464152 0.000000 39 H 6.294484 4.960164 4.302348 0.000000 40 H 4.753780 4.298221 4.959740 2.479162 0.000000 41 H 8.257100 8.866396 10.171763 7.449280 5.535789 42 H 11.070761 12.231027 13.937607 11.671085 9.565528 43 H 9.656072 11.097360 13.092040 11.581010 9.260687 44 H 5.955635 7.009271 8.973132 8.261319 6.070365 45 H 4.829178 5.474906 7.277770 6.600998 4.538348 46 H 5.804332 6.860915 8.438154 6.353336 4.009223 47 H 5.388471 6.968764 8.867429 7.527530 5.133078 48 H 6.710687 8.105406 9.918146 8.070779 5.680650 41 42 43 44 45 41 H 0.000000 42 H 4.287034 0.000000 43 H 4.956936 2.528824 0.000000 44 H 4.485097 5.966855 4.506944 0.000000 45 H 4.552409 7.169271 6.066814 1.778051 0.000000 46 H 3.522569 6.479398 6.126606 4.755410 4.377780 47 H 4.895913 6.910536 6.020039 4.915185 4.848625 48 H 3.518318 5.183443 4.621812 4.442184 4.752202 46 47 48 46 H 0.000000 47 H 1.776391 0.000000 48 H 1.776176 1.772803 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): 0.2358838 0.0722488 0.0650758 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 3126.8919955122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.85D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1282 225. Error on total polarization charges = 0.02068 SCF Done: E(RM062X) = -1795.33302601 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0032 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 0.12896571D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1282 225. 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 8 New state 4 was old state 6 New state 5 was old state 2 New state 6 was old state 15 New state 7 was old state 4 New state 8 was old state 9 New state 9 was old state 22 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 170 NMult 160 NNew 10 Iteration 10 Dimension 180 NMult 170 NNew 10 Iteration 11 Dimension 188 NMult 180 NNew 8 Iteration 12 Dimension 190 NMult 188 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 -1.8703 1.0905 -1.5368 7.0489 0.7816 2 -0.0433 -0.1980 0.6659 0.4845 0.0586 3 -0.1674 0.6316 -1.1101 1.6593 0.2146 4 -0.0929 -0.0944 0.0870 0.0251 0.0033 5 -0.0688 -0.0830 0.3148 0.1107 0.0154 6 0.0431 0.1026 0.0180 0.0127 0.0018 7 0.9328 -0.4894 -0.2082 1.1531 0.1658 8 0.0812 -0.2391 1.0653 1.1987 0.1745 9 -0.6367 -0.0583 0.9071 1.2317 0.1825 10 0.1421 -0.1599 0.4743 0.2707 0.0408 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3233 -0.1883 0.2653 0.2104 0.8432 2 0.0088 0.0377 -0.1254 0.0172 0.0633 3 0.0323 -0.1282 0.2264 0.0688 0.2363 4 0.0206 0.0185 -0.0170 0.0011 0.0036 5 0.0153 0.0188 -0.0680 0.0052 0.0166 6 -0.0093 -0.0222 -0.0036 0.0006 0.0019 7 -0.2089 0.1110 0.0469 0.0582 0.1798 8 -0.0186 0.0528 -0.2429 0.0621 0.1896 9 0.1471 0.0139 -0.2097 0.0658 0.1974 10 -0.0325 0.0379 -0.1121 0.0151 0.0444 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.2600 5.1815 -3.8583 2 -2.2877 -0.3741 -0.2873 3 5.0558 1.1996 -0.2718 4 -0.8438 -0.9583 -0.7998 5 -0.4883 -0.0522 0.6138 6 0.2981 0.2056 -0.2734 7 -1.4897 -4.3757 2.3130 8 -3.9359 0.0885 0.0891 9 -2.4373 2.9031 -2.0081 10 -2.1944 -0.7898 0.4952 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0184 -4.6016 8.8867 3.6702 5.8053 0.0316 2 -0.1774 1.1035 -3.4969 0.2419 -0.0225 -1.1654 3 0.9702 -3.9667 3.4048 0.1123 0.4691 2.4975 4 -0.6807 0.0878 -1.3462 0.9787 -0.3454 0.9282 5 0.1191 0.5466 -2.0217 0.3934 0.1338 -0.7356 6 -0.0549 -0.7033 -0.3773 -0.1948 -0.0883 -0.0991 7 -0.5432 2.6303 1.9080 -2.1827 -3.5952 2.2875 8 -0.3930 1.2738 -7.6039 0.0107 -0.7529 -1.9296 9 0.0460 0.8219 -6.1558 1.7768 2.0213 -2.9229 10 -0.0583 1.0065 -1.4079 -0.6154 -0.3246 -1.7103 <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 1 143.6102 77.3072 -117.7830 34.3782 89.66 2 -14.7606 69.9613 -48.4072 2.2645 89.67 3 -236.5974 286.1585 -239.4527 -63.2972 92.19 4 -25.9791 57.6841 -109.5990 -25.9647 116.13 5 -121.8678 -57.0710 9.0048 -56.6447 152.18 6 -8.1110 -2.6101 -10.4870 -7.0694 125.16 7 -131.9698 72.6343 -156.2965 -71.8773 93.02 8 32.6832 145.7741 3.5938 60.6837 86.72 9 96.6363 7.7248 222.4534 108.9382 84.64 10 -6.5055 3.9638 -41.4321 -14.6579 92.76 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 8279.3541 -3995.8662 -4193.0848 30.1344 2 -70.1040 -52.3680 135.2774 4.2685 3 598.5262 -535.8142 -213.3973 -50.2285 4 -55.4262 -63.9392 49.2271 -23.3794 5 -23.7632 -3.0655 -136.6430 -54.4906 6 -9.0884 -14.9240 3.4857 -6.8422 7 982.7443 -1514.5276 340.4855 -63.7659 8 226.0523 14.9629 -67.1166 57.9662 9 -1097.4533 119.6778 1288.1718 103.4655 10 220.5494 -89.3016 -166.0818 -11.6113 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6046 -0.2054 -0.4078 1.2178 0.8118 2 -0.0004 -0.0075 -0.0835 0.0914 0.0609 3 -0.0054 -0.0810 -0.2513 0.3378 0.2252 4 -0.0019 -0.0017 -0.0015 0.0051 0.0034 5 -0.0011 -0.0016 -0.0214 0.0240 0.0160 6 -0.0004 -0.0023 -0.0001 0.0027 0.0018 7 -0.1949 -0.0543 -0.0098 0.2590 0.1727 8 -0.0015 -0.0126 -0.2587 0.2729 0.1819 9 -0.0937 -0.0008 -0.1902 0.2847 0.1898 10 -0.0046 -0.0061 -0.0532 0.0638 0.0426 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5261 eV 273.93 nm f=0.7816 =0.000 113 -> 114 0.69100 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.16669604 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 4.9397 eV 250.99 nm f=0.0586 =0.000 109 -> 114 0.45749 113 -> 115 0.41809 113 -> 116 -0.17639 113 -> 117 0.11599 113 -> 119 0.13845 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2786 eV 234.88 nm f=0.2146 =0.000 109 -> 114 0.22197 110 -> 124 0.12888 112 -> 115 0.18414 112 -> 116 0.36297 113 -> 115 -0.36176 113 -> 119 0.23117 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3235 eV 232.90 nm f=0.0033 =0.000 109 -> 114 -0.19711 110 -> 124 0.16048 112 -> 115 0.21053 112 -> 116 0.38691 113 -> 115 0.29218 113 -> 116 -0.12930 113 -> 119 -0.23164 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.6819 eV 218.21 nm f=0.0154 =0.000 106 -> 115 -0.17651 106 -> 119 0.11182 107 -> 114 -0.16498 107 -> 115 -0.28696 107 -> 119 0.19166 113 -> 118 0.18406 113 -> 123 -0.16601 113 -> 125 0.16391 113 -> 130 -0.11678 113 -> 131 -0.11921 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7733 eV 214.75 nm f=0.0018 =0.000 106 -> 115 0.14314 106 -> 119 -0.10048 107 -> 114 0.13013 107 -> 115 0.24330 107 -> 119 -0.15743 113 -> 117 0.16196 113 -> 118 0.23554 113 -> 123 -0.21342 113 -> 125 0.20064 113 -> 130 -0.12153 113 -> 131 -0.12544 113 -> 136 0.11371 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8692 eV 211.24 nm f=0.1658 =0.000 108 -> 114 0.23890 109 -> 114 -0.30749 110 -> 114 0.15993 112 -> 114 -0.12585 113 -> 115 0.12398 113 -> 117 0.34604 113 -> 119 0.32404 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9431 eV 208.62 nm f=0.1745 =0.000 105 -> 115 0.11770 108 -> 114 0.40794 109 -> 114 0.11947 110 -> 114 0.19988 112 -> 114 -0.24561 113 -> 117 -0.28986 113 -> 119 -0.12509 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0478 eV 205.01 nm f=0.1825 =0.000 109 -> 114 0.21636 112 -> 114 -0.12341 113 -> 116 0.29974 113 -> 117 0.28111 113 -> 118 0.13809 113 -> 119 -0.22111 113 -> 120 0.19968 113 -> 121 -0.10874 113 -> 130 0.10743 113 -> 131 0.13031 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1556 eV 201.42 nm f=0.0408 =0.000 107 -> 114 0.10721 110 -> 115 0.20795 110 -> 116 0.33937 112 -> 114 0.11579 112 -> 115 -0.10636 112 -> 119 0.13237 112 -> 121 -0.19876 112 -> 123 0.11404 112 -> 124 -0.33857 113 -> 116 0.10961 113 -> 121 0.10452 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94997 -25.27284 -25.26574 -19.63402 -14.84744 Alpha occ. eigenvalues -- -14.78620 -14.77368 -14.76707 -14.75234 -10.64534 Alpha occ. eigenvalues -- -10.64222 -10.63591 -10.63062 -10.61685 -10.60166 Alpha occ. eigenvalues -- -10.59874 -10.59849 -10.59814 -10.59529 -10.58854 Alpha occ. eigenvalues -- -10.58454 -10.58088 -10.57724 -10.57537 -10.57499 Alpha occ. eigenvalues -- -10.57000 -10.56782 -10.56752 -10.56570 -10.56506 Alpha occ. eigenvalues -- -10.53779 -8.31463 -6.23517 -6.23308 -6.23121 Alpha occ. eigenvalues -- -1.39089 -1.38553 -1.21237 -1.17282 -1.10106 Alpha occ. eigenvalues -- -1.03568 -1.02447 -0.99640 -0.99496 -0.96002 Alpha occ. eigenvalues -- -0.93613 -0.91433 -0.90859 -0.88427 -0.87280 Alpha occ. eigenvalues -- -0.86789 -0.84676 -0.83173 -0.77476 -0.75532 Alpha occ. eigenvalues -- -0.73905 -0.73616 -0.72250 -0.72165 -0.70369 Alpha occ. eigenvalues -- -0.68959 -0.67972 -0.65231 -0.64814 -0.64089 Alpha occ. eigenvalues -- -0.63311 -0.62576 -0.61392 -0.60464 -0.59114 Alpha occ. eigenvalues -- -0.58713 -0.57971 -0.57758 -0.56140 -0.55268 Alpha occ. eigenvalues -- -0.54815 -0.54063 -0.53903 -0.53066 -0.52371 Alpha occ. eigenvalues -- -0.51652 -0.51353 -0.51103 -0.50446 -0.49968 Alpha occ. eigenvalues -- -0.49437 -0.48627 -0.48292 -0.48139 -0.47542 Alpha occ. eigenvalues -- -0.46250 -0.46063 -0.45132 -0.44630 -0.44240 Alpha occ. eigenvalues -- -0.43839 -0.43220 -0.43007 -0.42265 -0.41790 Alpha occ. eigenvalues -- -0.41614 -0.41194 -0.38352 -0.36760 -0.36322 Alpha occ. eigenvalues -- -0.36263 -0.35884 -0.35113 -0.33492 -0.33100 Alpha occ. eigenvalues -- -0.32809 -0.31011 -0.28962 Alpha virt. eigenvalues -- -0.04758 -0.01497 -0.00849 -0.00699 0.00010 Alpha virt. eigenvalues -- 0.00283 0.00406 0.00715 0.01100 0.01216 Alpha virt. eigenvalues -- 0.01364 0.01976 0.02351 0.02606 0.02637 Alpha virt. eigenvalues -- 0.02867 0.03305 0.03357 0.03881 0.04095 Alpha virt. eigenvalues -- 0.04522 0.04683 0.04990 0.05272 0.05553 Alpha virt. eigenvalues -- 0.05640 0.05699 0.05899 0.06262 0.06724 Alpha virt. eigenvalues -- 0.06985 0.07467 0.07633 0.07984 0.08130 Alpha virt. eigenvalues -- 0.08269 0.08667 0.09089 0.09311 0.09699 Alpha virt. eigenvalues -- 0.10068 0.10427 0.10615 0.10748 0.10931 Alpha virt. eigenvalues -- 0.11202 0.11525 0.11678 0.11893 0.12218 Alpha virt. eigenvalues -- 0.12446 0.12586 0.12667 0.12812 0.13116 Alpha virt. eigenvalues -- 0.13128 0.13253 0.13580 0.13733 0.13967 Alpha virt. eigenvalues -- 0.14003 0.14260 0.14295 0.14633 0.14937 Alpha virt. eigenvalues -- 0.15099 0.15196 0.15342 0.15503 0.15897 Alpha virt. eigenvalues -- 0.16107 0.16256 0.16572 0.16909 0.16955 Alpha virt. eigenvalues -- 0.16982 0.17390 0.17443 0.17790 0.18112 Alpha virt. eigenvalues -- 0.18284 0.18479 0.18630 0.18971 0.19107 Alpha virt. eigenvalues -- 0.19198 0.19488 0.19634 0.19838 0.20136 Alpha virt. eigenvalues -- 0.20436 0.20615 0.20829 0.21361 0.21447 Alpha virt. eigenvalues -- 0.21663 0.21749 0.21928 0.22394 0.22524 Alpha virt. eigenvalues -- 0.22680 0.22787 0.23274 0.23609 0.23738 Alpha virt. eigenvalues -- 0.24158 0.24253 0.24416 0.24682 0.25169 Alpha virt. eigenvalues -- 0.25338 0.25594 0.25738 0.26025 0.26331 Alpha virt. eigenvalues -- 0.26414 0.26622 0.26772 0.26943 0.27115 Alpha virt. eigenvalues -- 0.27212 0.27519 0.27924 0.28032 0.28301 Alpha virt. eigenvalues -- 0.28332 0.28476 0.28599 0.28914 0.29335 Alpha virt. eigenvalues -- 0.29539 0.29562 0.29759 0.29954 0.30226 Alpha virt. eigenvalues -- 0.30664 0.30702 0.30873 0.30915 0.31245 Alpha virt. eigenvalues -- 0.31435 0.31794 0.32256 0.32369 0.32560 Alpha virt. eigenvalues -- 0.32691 0.33363 0.33534 0.33767 0.33937 Alpha virt. eigenvalues -- 0.34545 0.34683 0.34947 0.35053 0.35418 Alpha virt. eigenvalues -- 0.35598 0.35973 0.36087 0.36617 0.36852 Alpha virt. eigenvalues -- 0.36995 0.37372 0.37678 0.38182 0.38250 Alpha virt. eigenvalues -- 0.38771 0.39282 0.39598 0.39738 0.40182 Alpha virt. eigenvalues -- 0.40492 0.40659 0.41001 0.41872 0.42002 Alpha virt. eigenvalues -- 0.42236 0.42624 0.42806 0.43317 0.43407 Alpha virt. eigenvalues -- 0.43895 0.44093 0.44216 0.44658 0.44843 Alpha virt. eigenvalues -- 0.45121 0.45460 0.46176 0.46855 0.47102 Alpha virt. eigenvalues -- 0.47218 0.47310 0.47874 0.48193 0.48676 Alpha virt. eigenvalues -- 0.48733 0.49269 0.49509 0.49641 0.49994 Alpha virt. eigenvalues -- 0.50330 0.50429 0.51123 0.51347 0.51700 Alpha virt. eigenvalues -- 0.51951 0.52094 0.52514 0.52648 0.53423 Alpha virt. eigenvalues -- 0.53479 0.54014 0.54128 0.54595 0.55094 Alpha virt. eigenvalues -- 0.55549 0.55981 0.56275 0.56612 0.56955 Alpha virt. eigenvalues -- 0.57672 0.57695 0.58429 0.58522 0.58773 Alpha virt. eigenvalues -- 0.59003 0.59428 0.60240 0.60462 0.60745 Alpha virt. eigenvalues -- 0.61208 0.61641 0.61972 0.62088 0.62242 Alpha virt. eigenvalues -- 0.62730 0.63264 0.63353 0.63929 0.64197 Alpha virt. eigenvalues -- 0.64555 0.64883 0.65118 0.65883 0.65958 Alpha virt. eigenvalues -- 0.66038 0.66484 0.66620 0.67254 0.67429 Alpha virt. eigenvalues -- 0.67912 0.68241 0.68389 0.68749 0.69245 Alpha virt. eigenvalues -- 0.69391 0.69616 0.70058 0.70347 0.70454 Alpha virt. eigenvalues -- 0.70788 0.70962 0.71771 0.71806 0.72317 Alpha virt. eigenvalues -- 0.72608 0.73037 0.73513 0.73688 0.74344 Alpha virt. eigenvalues -- 0.74387 0.75163 0.75533 0.75681 0.75989 Alpha virt. eigenvalues -- 0.76161 0.76557 0.76678 0.77001 0.77101 Alpha virt. eigenvalues -- 0.77484 0.77815 0.78351 0.78622 0.78745 Alpha virt. eigenvalues -- 0.78850 0.79234 0.79889 0.79990 0.80269 Alpha virt. eigenvalues -- 0.80562 0.81088 0.81372 0.82040 0.82125 Alpha virt. eigenvalues -- 0.82454 0.82781 0.83152 0.83444 0.83649 Alpha virt. eigenvalues -- 0.83980 0.84439 0.84657 0.84966 0.85486 Alpha virt. eigenvalues -- 0.85677 0.85962 0.86470 0.86568 0.86832 Alpha virt. eigenvalues -- 0.87474 0.87759 0.88288 0.88352 0.88911 Alpha virt. eigenvalues -- 0.89450 0.89907 0.89957 0.90443 0.90822 Alpha virt. eigenvalues -- 0.90841 0.91459 0.91627 0.91939 0.92072 Alpha virt. eigenvalues -- 0.92474 0.92580 0.92780 0.93035 0.93715 Alpha virt. eigenvalues -- 0.93921 0.94191 0.94721 0.94990 0.95622 Alpha virt. eigenvalues -- 0.95734 0.95950 0.96449 0.96868 0.97138 Alpha virt. eigenvalues -- 0.97446 0.98049 0.98174 0.98438 0.98901 Alpha virt. eigenvalues -- 0.99418 0.99796 1.00213 1.00374 1.00550 Alpha virt. eigenvalues -- 1.01083 1.01164 1.01902 1.02260 1.02500 Alpha virt. eigenvalues -- 1.02891 1.03241 1.03562 1.03882 1.04454 Alpha virt. eigenvalues -- 1.04851 1.05380 1.05664 1.05916 1.06173 Alpha virt. eigenvalues -- 1.07189 1.07683 1.07837 1.08239 1.08660 Alpha virt. eigenvalues -- 1.08979 1.09571 1.09775 1.10091 1.10749 Alpha virt. eigenvalues -- 1.11738 1.12185 1.12747 1.13002 1.13409 Alpha virt. eigenvalues -- 1.13920 1.14236 1.14550 1.15025 1.15327 Alpha virt. eigenvalues -- 1.15845 1.16837 1.17690 1.18378 1.18789 Alpha virt. eigenvalues -- 1.19281 1.19610 1.20114 1.20479 1.21203 Alpha virt. eigenvalues -- 1.21283 1.21788 1.22324 1.22721 1.23260 Alpha virt. eigenvalues -- 1.24058 1.24432 1.24596 1.25065 1.25584 Alpha virt. eigenvalues -- 1.26106 1.26796 1.27303 1.27959 1.28097 Alpha virt. eigenvalues -- 1.28960 1.29367 1.30124 1.30330 1.31268 Alpha virt. eigenvalues -- 1.31901 1.32388 1.32869 1.33608 1.34016 Alpha virt. eigenvalues -- 1.34538 1.35294 1.36568 1.36602 1.36999 Alpha virt. eigenvalues -- 1.37422 1.38291 1.38470 1.38911 1.39476 Alpha virt. eigenvalues -- 1.40069 1.41436 1.42147 1.42474 1.42728 Alpha virt. eigenvalues -- 1.43054 1.44074 1.44283 1.45079 1.45332 Alpha virt. eigenvalues -- 1.45513 1.46784 1.47122 1.47328 1.47486 Alpha virt. eigenvalues -- 1.48733 1.48928 1.49391 1.50271 1.50354 Alpha virt. eigenvalues -- 1.50811 1.51799 1.52092 1.52468 1.52521 Alpha virt. eigenvalues -- 1.53517 1.54542 1.54737 1.54994 1.55949 Alpha virt. eigenvalues -- 1.56531 1.56824 1.58038 1.58970 1.59576 Alpha virt. eigenvalues -- 1.60162 1.60401 1.61125 1.61242 1.63009 Alpha virt. eigenvalues -- 1.63353 1.64095 1.65087 1.66056 1.66819 Alpha virt. eigenvalues -- 1.67544 1.68108 1.69780 1.70260 1.70362 Alpha virt. eigenvalues -- 1.70966 1.71700 1.72319 1.73349 1.74476 Alpha virt. eigenvalues -- 1.74672 1.75517 1.75829 1.76496 1.76875 Alpha virt. eigenvalues -- 1.78228 1.79292 1.80170 1.80469 1.81620 Alpha virt. eigenvalues -- 1.82009 1.82325 1.82890 1.83974 1.84550 Alpha virt. eigenvalues -- 1.85838 1.86671 1.87306 1.88825 1.89639 Alpha virt. eigenvalues -- 1.90104 1.90678 1.91454 1.91540 1.92876 Alpha virt. eigenvalues -- 1.93232 1.94010 1.95438 1.96574 1.98176 Alpha virt. eigenvalues -- 1.99530 1.99786 2.00845 2.01920 2.02493 Alpha virt. eigenvalues -- 2.02639 2.03747 2.04271 2.04689 2.06737 Alpha virt. eigenvalues -- 2.06939 2.07254 2.07971 2.08479 2.09602 Alpha virt. eigenvalues -- 2.10936 2.11386 2.12650 2.13302 2.13760 Alpha virt. eigenvalues -- 2.14120 2.15269 2.17432 2.18099 2.18244 Alpha virt. eigenvalues -- 2.19200 2.19427 2.20574 2.21215 2.23435 Alpha virt. eigenvalues -- 2.23879 2.25762 2.26884 2.27419 2.29135 Alpha virt. eigenvalues -- 2.29531 2.31810 2.32056 2.32523 2.34149 Alpha virt. eigenvalues -- 2.34854 2.35799 2.37449 2.38187 2.39312 Alpha virt. eigenvalues -- 2.40121 2.41063 2.42649 2.42998 2.43497 Alpha virt. eigenvalues -- 2.44999 2.46862 2.47293 2.47516 2.48814 Alpha virt. eigenvalues -- 2.48948 2.50598 2.52668 2.53221 2.54379 Alpha virt. eigenvalues -- 2.54435 2.56064 2.56639 2.57538 2.58097 Alpha virt. eigenvalues -- 2.58786 2.60300 2.61303 2.62391 2.63097 Alpha virt. eigenvalues -- 2.65743 2.66544 2.67252 2.69276 2.70330 Alpha virt. eigenvalues -- 2.70533 2.71779 2.72401 2.75361 2.76360 Alpha virt. eigenvalues -- 2.79545 2.80718 2.83320 2.84567 2.86885 Alpha virt. eigenvalues -- 2.88393 2.89125 2.90319 2.90901 2.92793 Alpha virt. eigenvalues -- 2.93343 2.93860 2.94148 2.94946 2.95329 Alpha virt. eigenvalues -- 2.95626 2.96407 2.97777 2.98209 2.99567 Alpha virt. eigenvalues -- 2.99838 3.00035 3.00620 3.01910 3.02464 Alpha virt. eigenvalues -- 3.04329 3.05657 3.05777 3.07020 3.07385 Alpha virt. eigenvalues -- 3.08951 3.09925 3.11029 3.11783 3.12455 Alpha virt. eigenvalues -- 3.13402 3.14041 3.15408 3.15581 3.16521 Alpha virt. eigenvalues -- 3.17325 3.17922 3.19032 3.19734 3.20424 Alpha virt. eigenvalues -- 3.21268 3.23309 3.23608 3.24359 3.24684 Alpha virt. eigenvalues -- 3.25639 3.26763 3.28080 3.28589 3.29088 Alpha virt. eigenvalues -- 3.30574 3.30854 3.31358 3.32706 3.33488 Alpha virt. eigenvalues -- 3.34574 3.34804 3.35146 3.36259 3.36900 Alpha virt. eigenvalues -- 3.37449 3.38091 3.39431 3.39886 3.40562 Alpha virt. eigenvalues -- 3.40772 3.41527 3.41655 3.41952 3.42384 Alpha virt. eigenvalues -- 3.43150 3.43940 3.45330 3.45527 3.46467 Alpha virt. eigenvalues -- 3.46563 3.46920 3.47599 3.48354 3.49166 Alpha virt. eigenvalues -- 3.49550 3.50037 3.50528 3.51222 3.51736 Alpha virt. eigenvalues -- 3.51880 3.53169 3.53624 3.54832 3.55122 Alpha virt. eigenvalues -- 3.55723 3.56302 3.56760 3.57551 3.58671 Alpha virt. eigenvalues -- 3.59158 3.59529 3.59984 3.60325 3.60831 Alpha virt. eigenvalues -- 3.61023 3.61603 3.61975 3.62632 3.63347 Alpha virt. eigenvalues -- 3.63712 3.63851 3.64345 3.65116 3.65496 Alpha virt. eigenvalues -- 3.66152 3.66698 3.67323 3.68300 3.68622 Alpha virt. eigenvalues -- 3.69214 3.69720 3.70362 3.70781 3.71786 Alpha virt. eigenvalues -- 3.72488 3.72852 3.72993 3.73589 3.74314 Alpha virt. eigenvalues -- 3.74579 3.75995 3.76580 3.77411 3.77952 Alpha virt. eigenvalues -- 3.78610 3.78810 3.80543 3.81359 3.82056 Alpha virt. eigenvalues -- 3.82612 3.83764 3.85048 3.85922 3.86677 Alpha virt. eigenvalues -- 3.87011 3.88260 3.88725 3.89397 3.89747 Alpha virt. eigenvalues -- 3.90786 3.91119 3.92458 3.93061 3.94195 Alpha virt. eigenvalues -- 3.94369 3.96428 3.97624 3.98831 4.00294 Alpha virt. eigenvalues -- 4.01599 4.03014 4.03630 4.04245 4.05770 Alpha virt. eigenvalues -- 4.06803 4.07017 4.07558 4.08184 4.08588 Alpha virt. eigenvalues -- 4.09471 4.10088 4.12079 4.13673 4.14047 Alpha virt. eigenvalues -- 4.14148 4.14822 4.15607 4.17170 4.18125 Alpha virt. eigenvalues -- 4.18331 4.20930 4.21223 4.22429 4.23111 Alpha virt. eigenvalues -- 4.25632 4.26742 4.32675 4.34020 4.34968 Alpha virt. eigenvalues -- 4.36331 4.39892 4.43262 4.43952 4.50970 Alpha virt. eigenvalues -- 4.52892 4.53205 4.56171 4.56993 4.59740 Alpha virt. eigenvalues -- 4.67675 4.68733 4.71243 4.79834 4.80172 Alpha virt. eigenvalues -- 4.81132 4.81829 4.81982 4.88696 4.89872 Alpha virt. eigenvalues -- 4.90513 4.94862 4.97918 5.00662 5.03652 Alpha virt. eigenvalues -- 5.03966 5.06098 5.09031 5.09246 5.09550 Alpha virt. eigenvalues -- 5.10941 5.12876 5.14338 5.15965 5.16359 Alpha virt. eigenvalues -- 5.20217 5.21511 5.24628 5.27763 5.28753 Alpha virt. eigenvalues -- 5.32321 5.33950 5.37681 5.43964 5.45491 Alpha virt. eigenvalues -- 5.49288 5.52822 5.60388 5.62359 5.70827 Alpha virt. eigenvalues -- 5.78373 5.78869 5.94098 6.04543 6.50744 Alpha virt. eigenvalues -- 6.58742 6.65403 6.77143 6.91392 6.98473 Alpha virt. eigenvalues -- 6.99083 7.11209 7.15959 7.26267 7.48703 Alpha virt. eigenvalues -- 8.15365 8.16327 8.16799 8.19848 8.20214 Alpha virt. eigenvalues -- 8.24489 8.24726 8.25406 8.27537 8.28626 Alpha virt. eigenvalues -- 8.29775 8.30508 8.30643 8.32235 8.32700 Alpha virt. eigenvalues -- 8.35395 8.37831 8.38466 8.39716 8.40136 Alpha virt. eigenvalues -- 8.40590 8.41276 8.43128 8.43966 8.44558 Alpha virt. eigenvalues -- 8.45732 8.46449 8.47966 8.48820 8.50624 Alpha virt. eigenvalues -- 8.54804 8.55066 8.56473 8.57996 8.61093 Alpha virt. eigenvalues -- 8.62520 8.63808 8.64220 8.66036 8.67662 Alpha virt. eigenvalues -- 8.68888 8.69466 8.71013 8.72733 8.72990 Alpha virt. eigenvalues -- 8.75740 8.78078 8.79795 8.82060 8.84523 Alpha virt. eigenvalues -- 8.88490 8.91007 9.10153 9.16923 9.20805 Alpha virt. eigenvalues -- 9.22912 9.26532 9.29419 9.50939 9.58534 Alpha virt. eigenvalues -- 9.75236 9.79849 17.54201 17.93526 18.04454 Alpha virt. eigenvalues -- 23.79396 23.82762 23.94616 23.99861 24.06503 Alpha virt. eigenvalues -- 24.08771 24.10366 24.10935 24.11916 24.14030 Alpha virt. eigenvalues -- 24.15104 24.15477 24.16867 24.18784 24.22091 Alpha virt. eigenvalues -- 24.24178 24.25834 24.26834 24.27931 24.32190 Alpha virt. eigenvalues -- 24.33136 24.36833 35.70877 35.72241 35.82391 Alpha virt. eigenvalues -- 35.84388 35.96186 50.29171 67.00874 67.05071 Alpha virt. eigenvalues -- 189.68991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.292852 -0.005709 0.000005 0.018444 -0.013278 -0.005688 2 F -0.005709 9.227203 0.000174 -0.003875 -0.002208 -0.002081 3 F 0.000005 0.000174 9.311680 0.002676 0.000583 0.000141 4 O 0.018444 -0.003875 0.002676 8.257801 0.053116 -0.055400 5 N -0.013278 -0.002208 0.000583 0.053116 6.692270 -0.129007 6 N -0.005688 -0.002081 0.000141 -0.055400 -0.129007 7.337506 7 N 0.000419 -0.000412 0.001170 -0.004605 0.027909 -0.015882 8 N -0.290128 -0.000307 -0.000019 0.026966 -0.002789 0.001280 9 N 0.000045 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.003667 -0.002247 0.001234 0.013591 -0.026087 0.269152 11 C -0.012385 -0.006319 -0.013878 -0.027219 0.228878 -0.236407 12 C 0.240855 -0.051358 0.000779 -0.016277 -0.382234 -0.235602 13 C -0.048505 -0.096677 -0.028104 0.267092 -0.150529 0.058353 14 C 0.221513 -0.020784 0.004804 -0.080835 0.016458 -0.074021 15 C -0.174346 -0.028861 -0.003182 0.079468 -0.010296 0.005873 16 C -0.797503 0.025292 0.000209 0.011512 0.010281 -0.033921 17 C -2.632373 -0.002896 -0.000002 -0.051909 0.012714 0.015981 18 C 2.114083 0.005244 0.000006 -0.006873 0.010346 -0.018287 19 C -0.013130 -0.000000 -0.000000 -0.000250 -0.000177 0.000155 20 C 0.275631 -0.000088 -0.000001 0.001139 -0.002306 0.002903 21 C -0.206769 -0.000053 -0.000000 -0.000951 -0.000288 0.002478 22 C -0.020945 -0.000003 -0.000000 0.001510 -0.000864 0.000877 23 C -0.029745 -0.000001 0.000000 0.000194 -0.000814 0.000388 24 C -0.042185 0.000003 0.000001 -0.003344 0.001375 -0.001381 25 C 0.285029 0.000154 -0.000001 0.025863 -0.002131 -0.008238 26 C -0.093910 -0.007770 -0.064962 -0.083411 0.026444 0.192484 27 C 0.023310 0.013367 -0.038204 -0.095066 0.136428 0.081566 28 C 0.018300 -0.006383 0.297237 0.044949 0.038766 -0.014610 29 C -0.006372 0.068029 -0.196831 0.030485 0.020008 0.016943 30 C -0.026099 -0.005173 0.035313 -0.003639 0.037303 -0.017561 31 C -0.103704 0.163111 0.011619 -0.034532 0.093670 0.011206 32 H 0.000253 -0.000050 -0.000039 0.000814 0.023481 -0.055463 33 H -0.000015 0.002515 -0.001886 -0.003523 -0.079758 0.001762 34 H 0.013833 -0.001594 0.000495 0.034580 -0.076646 0.102152 35 H -0.159157 0.015724 0.000102 -0.013435 -0.004929 -0.008597 36 H -0.199334 -0.000046 -0.000000 -0.000075 -0.000788 0.000625 37 H 0.010970 0.000003 0.000000 -0.000280 0.000306 -0.000237 38 H 0.000605 -0.000000 -0.000000 0.000024 0.000001 0.000016 39 H 0.000083 0.000000 0.000000 -0.000277 -0.000057 0.000326 40 H 0.003567 0.000052 -0.000011 0.005886 0.003735 -0.006418 41 H -0.001414 -0.001163 -0.021447 -0.003751 0.006211 -0.010863 42 H 0.000015 -0.001280 -0.011541 -0.000269 0.000052 -0.000152 43 H 0.000855 -0.018387 -0.000937 0.000027 -0.001005 0.000113 44 H -0.002067 -0.000609 -0.000054 0.009781 0.019687 -0.009108 45 H -0.059160 -0.002241 0.000032 -0.021479 -0.065243 0.020384 46 H -0.001620 -0.001753 0.000586 -0.019555 -0.003337 0.002106 47 H 0.010292 0.000220 -0.000174 -0.001354 -0.000555 0.000128 48 H -0.000632 0.002593 -0.001397 0.008687 0.001416 -0.001049 7 8 9 10 11 12 1 S 0.000419 -0.290128 0.000045 0.003667 -0.012385 0.240855 2 F -0.000412 -0.000307 -0.000000 -0.002247 -0.006319 -0.051358 3 F 0.001170 -0.000019 0.000000 0.001234 -0.013878 0.000779 4 O -0.004605 0.026966 0.000000 0.013591 -0.027219 -0.016277 5 N 0.027909 -0.002789 0.000000 -0.026087 0.228878 -0.382234 6 N -0.015882 0.001280 -0.000000 0.269152 -0.236407 -0.235602 7 N 6.900004 -0.000109 0.000000 0.282957 0.177389 0.067154 8 N -0.000109 7.027790 0.000023 0.001733 0.005613 0.160012 9 N 0.000000 0.000023 6.990097 0.000000 0.000000 -0.000001 10 C 0.282957 0.001733 0.000000 5.273556 -0.313850 -0.036356 11 C 0.177389 0.005613 0.000000 -0.313850 6.613069 -1.169891 12 C 0.067154 0.160012 -0.000001 -0.036356 -1.169891 14.318798 13 C -0.000049 0.092334 -0.000011 -0.051586 0.322807 -2.353589 14 C 0.007245 -0.357563 0.000019 -0.020499 -0.055974 0.778708 15 C 0.001252 0.141013 -0.000000 0.002273 -0.010746 -0.314973 16 C 0.002943 0.441787 -0.000123 -0.013775 0.016590 0.331425 17 C -0.000481 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-0.000133 -0.001582 0.000069 34 H -0.000909 0.000129 0.000989 -0.033412 -0.032585 -0.000251 35 H -0.000300 -0.000002 0.000002 -0.003044 -0.000805 -0.000360 36 H -0.039077 0.002389 -0.000190 -0.000294 0.000090 0.000001 37 H 0.587929 -0.008346 0.001137 -0.003322 0.000009 -0.000000 38 H -0.008346 0.519259 -0.001620 0.001593 -0.000002 0.000000 39 H 0.001137 -0.001620 0.517136 -0.010148 -0.000015 -0.000000 40 H -0.003322 0.001593 -0.010148 0.607819 0.001407 0.000006 41 H 0.000009 -0.000002 -0.000015 0.001407 0.552403 0.002590 42 H -0.000000 0.000000 -0.000000 0.000006 0.002590 0.529567 43 H 0.000000 -0.000000 -0.000000 0.000003 -0.000045 0.013620 44 H 0.000340 -0.000017 0.000014 0.000585 0.000098 -0.000407 45 H 0.000587 -0.000162 -0.000182 -0.002552 -0.004368 -0.000185 46 H 0.000447 -0.000048 0.000298 -0.007475 -0.001118 -0.000096 47 H -0.000518 0.000045 -0.000051 0.001860 -0.000093 0.000133 48 H 0.000028 -0.000001 -0.000011 0.000458 -0.002071 -0.000558 43 44 45 46 47 48 1 S 0.000855 -0.002067 -0.059160 -0.001620 0.010292 -0.000632 2 F -0.018387 -0.000609 -0.002241 -0.001753 0.000220 0.002593 3 F -0.000937 -0.000054 0.000032 0.000586 -0.000174 -0.001397 4 O 0.000027 0.009781 -0.021479 -0.019555 -0.001354 0.008687 5 N -0.001005 0.019687 -0.065243 -0.003337 -0.000555 0.001416 6 N 0.000113 -0.009108 0.020384 0.002106 0.000128 -0.001049 7 N 0.000018 -0.006342 0.005143 -0.000058 0.000071 0.000262 8 N -0.000140 0.010292 -0.026176 -0.007972 0.002901 0.006535 9 N 0.000000 -0.000000 -0.000004 0.000001 0.000000 -0.000000 10 C -0.000287 -0.000960 -0.025092 -0.001574 0.000302 0.001258 11 C 0.001869 0.048553 0.008241 0.004989 -0.001044 -0.008497 12 C -0.001188 0.315715 0.214656 -0.014980 -0.036121 0.019436 13 C 0.010649 -0.137814 0.037712 -0.034729 -0.024777 0.031175 14 C -0.004118 0.026513 0.015344 0.032569 -0.085999 -0.159686 15 C 0.003182 -0.000131 -0.065086 0.289566 0.546549 0.473435 16 C -0.002564 0.010535 0.081746 0.012902 -0.002604 -0.072800 17 C -0.000104 -0.007042 0.024391 -0.014633 0.005015 -0.006292 18 C -0.000333 -0.007611 -0.034500 -0.002454 -0.016420 -0.000239 19 C 0.000000 0.000090 0.001168 0.000122 -0.000097 0.000011 20 C -0.000014 -0.002733 0.008830 -0.002185 -0.000979 0.002777 21 C -0.000009 -0.002121 -0.002601 0.002641 -0.001821 0.000313 22 C -0.000000 -0.000499 -0.001694 0.000703 -0.000132 0.000106 23 C 0.000000 0.000114 0.004929 0.001182 -0.000701 -0.000014 24 C 0.000003 0.001567 0.002661 0.000106 0.000268 -0.001325 25 C 0.000016 0.004049 -0.007808 0.009555 -0.001604 -0.002148 26 C 0.038359 -0.044468 -0.006263 0.029364 0.012565 0.019590 27 C -0.003306 0.006674 0.012159 0.024437 -0.005314 0.013177 28 C -0.012166 -0.003033 0.006419 0.001216 -0.007553 -0.014637 29 C -0.043864 0.005979 -0.000331 -0.002407 0.002265 0.012966 30 C 0.286541 0.070687 -0.024662 -0.002202 0.004929 0.016365 31 C -0.012300 0.049448 -0.043179 -0.014120 0.012263 0.052770 32 H -0.000054 0.001991 -0.004187 -0.000155 0.000014 0.000055 33 H -0.000292 -0.030435 0.018923 0.000464 -0.000339 -0.001121 34 H -0.000016 -0.006406 0.034960 0.009791 0.002599 -0.000608 35 H -0.005103 -0.031752 0.037096 0.017577 -0.036767 -0.029104 36 H -0.000005 -0.000866 -0.002588 -0.000776 0.001583 -0.000441 37 H 0.000000 0.000340 0.000587 0.000447 -0.000518 0.000028 38 H -0.000000 -0.000017 -0.000162 -0.000048 0.000045 -0.000001 39 H -0.000000 0.000014 -0.000182 0.000298 -0.000051 -0.000011 40 H 0.000003 0.000585 -0.002552 -0.007475 0.001860 0.000458 41 H -0.000045 0.000098 -0.004368 -0.001118 -0.000093 -0.002071 42 H 0.013620 -0.000407 -0.000185 -0.000096 0.000133 -0.000558 43 H 0.544896 -0.001907 0.000392 0.000323 0.000127 -0.001378 44 H -0.001907 0.616281 -0.127959 -0.003116 0.001608 0.002540 45 H 0.000392 -0.127959 0.695034 0.007401 -0.006215 -0.004590 46 H 0.000323 -0.003116 0.007401 0.547715 -0.035545 -0.050651 47 H 0.000127 0.001608 -0.006215 -0.035545 0.469713 -0.000266 48 H -0.001378 0.002540 -0.004590 -0.050651 -0.000266 0.518972 Mulliken charges: 1 1 S -0.588447 2 F -0.253356 3 F -0.286178 4 O -0.362421 5 N 0.493889 6 N -0.184923 7 N -0.390819 8 N 0.057328 9 N -0.317244 10 C 0.178650 11 C 0.039080 12 C -0.848948 13 C -0.445834 14 C -0.295019 15 C -0.840405 16 C 0.938069 17 C 0.438818 18 C -0.396457 19 C -0.690559 20 C 0.613713 21 C -0.222878 22 C -0.308098 23 C 0.830610 24 C -0.496967 25 C 0.019544 26 C 0.211914 27 C -0.199429 28 C -0.015666 29 C -0.128913 30 C -0.235876 31 C 0.276152 32 H 0.111968 33 H 0.107395 34 H 0.422365 35 H 0.266242 36 H 0.154035 37 H 0.140621 38 H 0.188739 39 H 0.205585 40 H 0.101897 41 H 0.186954 42 H 0.199042 43 H 0.208523 44 H 0.224317 45 H 0.300301 46 H 0.226502 47 H 0.191594 48 H 0.174590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.588447 2 F -0.253356 3 F -0.286178 4 O 0.059943 5 N 0.493889 6 N -0.184923 7 N -0.390819 8 N 0.057328 9 N -0.317244 10 C 0.290618 11 C 0.146474 12 C -0.324330 13 C -0.445834 14 C -0.028776 15 C -0.247718 16 C 0.938069 17 C 0.592853 18 C -0.396457 19 C -0.690559 20 C 0.613713 21 C -0.082258 22 C -0.119359 23 C 0.830610 24 C -0.291382 25 C 0.121442 26 C 0.211914 27 C -0.012475 28 C -0.015666 29 C 0.070129 30 C -0.027353 31 C 0.276152 Electronic spatial extent (au): = 99957.4419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0859 Y= 0.9020 Z= -3.0396 Tot= 12.4949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.2688 YY= -195.0629 ZZ= -236.7325 XY= -99.5017 XZ= -89.3084 YZ= -3.7753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4193 YY= 16.6252 ZZ= -25.0445 XY= -99.5017 XZ= -89.3084 YZ= -3.7753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.8619 YYY= -5124.9456 ZZZ= -3983.5828 XYY= -1029.9974 XXY= -1697.7585 XXZ= -1217.1006 XZZ= -1000.7418 YZZ= -1562.2545 YYZ= -1184.6016 XYZ= -558.9134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.3306 YYYY= -94338.8498 ZZZZ= -60283.3334 XXXY= -2258.4366 XXXZ= -2821.5557 YYYX= -12006.1414 YYYZ= -27088.6696 ZZZX= -12490.0730 ZZZY= -24121.2658 XXYY= -16338.6080 XXZZ= -10960.6731 YYZZ= -21740.3406 XXYZ= -8442.7909 YYXZ= -4931.4214 ZZXY= -5443.9288 N-N= 3.126891995512D+03 E-N=-1.046052147270D+04 KE= 1.789523031874D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\24-Feb-2024\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.963057, 7.947736,6.665198\F,0,-2.011089,10.803317,2.889626\F,0,2.350906,9.5286 76,-0.057\O,0,1.106991,8.41069,4.442761\N,0,1.134013,11.171083,5.05735 2\N,0,2.182971,10.901908,5.860266\N,0,2.700983,12.556523,4.412226\N,0, -0.483147,7.35597,6.490733\N,0,3.71282,4.224613,12.038981\C,0,3.095372 ,11.756834,5.438493\C,0,1.461426,12.153638,4.199021\C,0,-0.086784,10.3 93092,5.138056\C,0,-0.044971,9.172881,4.182936\C,0,-1.330308,8.308152, 4.366296\C,0,-1.303777,7.079584,3.447119\C,0,-1.463361,7.861012,5.7989 2\C,0,-2.194696,7.256057,8.035996\C,0,-0.876033,7.013138,7.769742\C,0, 2.938131,4.697936,11.320208\C,0,0.107444,6.424303,8.696796\C,0,-0.1430 23,6.371706,10.074278\C,0,0.779594,5.803431,10.938309\C,0,1.975771,5.2 85466,10.42748\C,0,2.242412,5.340075,9.055138\C,0,1.310153,5.90744,8.1 99174\C,0,0.061327,9.664376,2.744309\C,0,1.175548,9.352822,1.966127\C, 0,1.266243,9.841965,0.672074\C,0,0.287203,10.640533,0.103487\C,0,-0.82 9299,10.957376,0.870829\C,0,-0.919834,10.467458,2.162863\H,0,4.07597,1 1.809752,5.889749\H,0,0.773335,12.537825,3.458342\H,0,0.973087,7.97468 9,5.303969\H,0,-2.195491,8.92853,4.118941\H,0,-2.751201,7.051606,8.938 574\H,0,-1.057133,6.792155,10.47939\H,0,0.584363,5.765849,12.003934\H, 0,3.17139,4.937363,8.667604\H,0,1.505785,5.94721,7.133912\H,0,1.965724 ,8.73589,2.374009\H,0,0.400647,11.002013,-0.911395\H,0,-1.628458,11.57 8237,0.48347\H,0,-0.935149,11.038206,4.903904\H,0,-0.17118,10.053139,6 .171761\H,0,-0.415932,6.479008,3.655685\H,0,-2.191719,6.465523,3.61137 \H,0,-1.283328,7.386224,2.398949\\Version=ES64L-G16RevA.03\HF=-1795.33 3026\RMSD=4.794e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 2 days 7 hours 22 minutes 40.2 seconds. Elapsed time: 0 days 13 hours 51 minutes 57.3 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 24 22:14:56 2024.