Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32692.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= 32694. 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-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_UV.chk ---------------------------------------------------------------------- # M06L/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=-53/1,2,3,8; 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; ------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_dmso_UV ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76219 -1.45563 2.59038 F -3.56167 -1.04758 1.71891 F -6.9478 -0.99267 -1.52198 O -0.80776 0.39853 -1.19451 N -2.25718 1.99679 0.8672 N 1.60088 -1.02318 0.19606 N -2.03086 2.79081 -0.2149 N -3.93869 3.41009 0.84641 N 8.79453 0.58677 -1.73585 C -1.52392 -0.14569 -0.10572 C -0.84218 -1.50084 0.25065 C -1.42844 0.82944 1.09016 C -2.98592 -0.38675 -0.48498 C -0.76011 -2.41069 -0.97028 C 0.51747 -1.30891 0.85806 C -3.93933 -0.82439 0.43478 C -3.43929 -0.16286 -1.78686 C 2.69035 -0.8949 1.02999 C -5.27185 -1.03524 0.12128 C -4.76594 -0.36175 -2.15528 C -3.40045 2.37165 1.4698 C 2.41839 -1.09308 2.36494 C -5.66045 -0.79599 -1.18887 C 3.99859 -0.57651 0.45549 C -3.06867 3.61815 -0.1722 C 5.13837 -0.42596 1.26244 C 4.13225 -0.41549 -0.9329 C 6.36973 -0.12733 0.70719 C 5.35925 -0.11686 -1.50066 C 6.4912 0.02971 -0.68363 C 7.75572 0.33579 -1.26086 H -1.48074 -1.96985 1.00772 H -0.38857 1.15008 1.20026 H -1.75565 0.3689 2.0231 H -0.12034 -1.96557 -1.73371 H -1.75228 -2.57296 -1.39909 H -0.3431 -3.38167 -0.69441 H -1.06793 1.33459 -1.26336 H -2.71802 0.17207 -2.52462 H -5.97599 -1.37075 0.87226 H -5.10599 -0.18577 -3.16906 H -3.78417 1.87033 2.34776 H 3.09261 -1.05666 3.20876 H -3.18926 4.40372 -0.90496 H 5.06415 -0.54278 2.33907 H 3.25412 -0.52926 -1.55905 H 7.24293 -0.01366 1.34067 H 5.4514 0.00461 -2.57482 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.455631 2.590381 2 9 0 -3.561666 -1.047582 1.718910 3 9 0 -6.947796 -0.992666 -1.521984 4 8 0 -0.807760 0.398528 -1.194513 5 7 0 -2.257175 1.996787 0.867204 6 7 0 1.600883 -1.023178 0.196057 7 7 0 -2.030860 2.790811 -0.214904 8 7 0 -3.938694 3.410094 0.846407 9 7 0 8.794534 0.586768 -1.735846 10 6 0 -1.523915 -0.145691 -0.105719 11 6 0 -0.842179 -1.500840 0.250645 12 6 0 -1.428439 0.829435 1.090158 13 6 0 -2.985915 -0.386746 -0.484977 14 6 0 -0.760110 -2.410688 -0.970280 15 6 0 0.517466 -1.308913 0.858055 16 6 0 -3.939334 -0.824392 0.434778 17 6 0 -3.439294 -0.162855 -1.786855 18 6 0 2.690351 -0.894904 1.029995 19 6 0 -5.271853 -1.035240 0.121278 20 6 0 -4.765944 -0.361746 -2.155279 21 6 0 -3.400446 2.371652 1.469802 22 6 0 2.418390 -1.093081 2.364941 23 6 0 -5.660448 -0.795985 -1.188870 24 6 0 3.998590 -0.576510 0.455489 25 6 0 -3.068674 3.618148 -0.172204 26 6 0 5.138368 -0.425963 1.262438 27 6 0 4.132249 -0.415486 -0.932904 28 6 0 6.369734 -0.127332 0.707191 29 6 0 5.359253 -0.116864 -1.500658 30 6 0 6.491203 0.029707 -0.683633 31 6 0 7.755721 0.335793 -1.260863 32 1 0 -1.480742 -1.969850 1.007717 33 1 0 -0.388571 1.150084 1.200261 34 1 0 -1.755647 0.368898 2.023098 35 1 0 -0.120342 -1.965571 -1.733712 36 1 0 -1.752280 -2.572955 -1.399085 37 1 0 -0.343099 -3.381672 -0.694407 38 1 0 -1.067925 1.334590 -1.263359 39 1 0 -2.718021 0.172072 -2.524617 40 1 0 -5.975990 -1.370747 0.872264 41 1 0 -5.105991 -0.185766 -3.169056 42 1 0 -3.784170 1.870328 2.347762 43 1 0 3.092612 -1.056655 3.208756 44 1 0 -3.189261 4.403717 -0.904962 45 1 0 5.064149 -0.542775 2.339073 46 1 0 3.254120 -0.529261 -1.559050 47 1 0 7.242932 -0.013657 1.340672 48 1 0 5.451397 0.004609 -2.574815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429635 0.000000 3 F 8.750413 4.687461 0.000000 4 O 4.497562 4.261838 6.304181 0.000000 5 N 4.899498 3.419837 6.053674 2.984278 0.000000 6 N 2.573561 5.382526 8.719662 3.123539 4.945224 7 N 5.805429 4.562484 6.340301 2.859830 1.361121 8 N 6.986774 4.557882 5.835089 4.799753 2.196674 9 N 9.349130 12.933759 15.822810 9.619383 11.441341 10 C 3.769769 2.880123 5.669361 1.412276 2.464642 11 C 2.837322 3.123596 6.378010 2.386894 3.823055 12 C 3.503004 2.910185 6.372334 2.406376 1.448869 13 C 4.964737 2.371774 4.139930 2.421664 2.835610 14 C 3.988462 4.115643 6.372019 2.818554 5.004337 15 C 1.755667 4.177162 7.841858 2.980707 4.315828 16 C 5.210507 1.356997 3.592781 3.735891 3.312960 17 C 6.203540 3.617749 3.615014 2.755175 3.620150 18 C 2.543037 6.291711 9.970759 4.342601 5.732922 19 C 6.533210 2.340367 2.347532 4.869818 4.340262 20 C 7.367368 4.114608 2.357881 4.143466 4.581703 21 C 5.764660 3.432085 5.731763 4.208778 1.345629 22 C 1.710343 6.015023 10.141189 5.030174 5.800983 23 C 7.481184 3.594909 1.344215 4.997547 4.858938 24 C 3.975540 7.679558 11.131350 5.174380 6.776870 25 C 6.931854 5.058497 6.174876 4.064825 2.089907 26 C 4.687708 8.734150 12.415696 6.486357 7.792303 27 C 4.985254 8.162597 11.110695 5.013457 7.062874 28 C 6.062620 10.025126 13.530507 7.443751 8.886003 29 C 6.297770 9.529672 12.338190 6.196080 8.251319 30 C 6.763654 10.391965 13.503880 7.326110 9.099924 31 C 8.182347 11.784567 14.765717 8.563968 10.370422 32 H 2.792844 2.384663 6.102701 3.303322 4.044354 33 H 3.169610 3.894517 7.417913 2.544700 2.078344 34 H 3.160728 2.315308 6.432719 3.354458 2.058554 35 H 4.442598 4.960445 6.899674 2.520366 5.199144 36 H 4.846318 3.914401 5.431925 3.124689 5.125771 37 H 3.964987 4.650941 7.072076 3.841345 5.918626 38 H 5.097642 4.559322 6.328972 0.973980 2.528264 39 H 6.397224 4.495199 4.500320 2.338708 3.878971 40 H 6.954291 2.578799 2.611470 5.840591 5.016961 41 H 8.319807 5.198065 2.599265 4.766027 5.400989 42 H 5.638282 2.993186 5.760226 4.855196 2.130671 43 H 2.443860 6.819028 11.099270 6.059640 6.589886 44 H 7.884372 6.061357 6.605169 4.668718 3.130921 45 H 4.404922 8.662801 12.625252 6.917485 7.887811 46 H 4.928049 7.580806 10.212503 4.182409 6.530084 47 H 6.755821 10.860543 14.509653 8.450485 9.722041 48 H 7.127429 10.038849 12.483709 6.421639 8.674004 6 7 8 9 10 6 N 0.000000 7 N 5.282514 0.000000 8 N 7.124870 2.269300 0.000000 9 N 7.620551 11.151692 13.295649 0.000000 10 C 3.259665 2.981939 4.402421 10.472068 0.000000 11 C 2.489918 4.477496 5.836147 10.058354 1.558264 12 C 3.661746 2.431685 3.608406 10.609164 1.545997 13 C 4.680552 3.328954 4.134775 11.886605 1.529506 14 C 2.976544 5.407494 6.876427 10.043010 2.541865 15 C 1.301414 4.944992 6.490495 8.878726 2.539524 16 C 5.548920 4.139330 4.254446 12.994398 2.566519 17 C 5.484112 3.630270 4.466479 12.256879 2.548566 18 C 1.377987 6.117524 7.906387 6.863401 4.428454 19 C 6.873153 5.025507 4.697246 14.280864 3.858739 20 C 6.819293 4.602647 4.890934 13.600080 3.841631 21 C 6.177426 2.211265 1.325403 12.734973 3.512926 22 C 2.318892 6.444846 7.937068 7.764893 4.747997 23 C 7.395713 5.194961 4.979748 14.531266 4.325159 24 C 2.452716 6.938483 8.890799 5.399652 5.567641 25 C 6.594110 1.327919 1.355651 12.343822 4.069052 26 C 3.742677 7.995499 9.863137 4.835585 6.807086 27 C 2.837544 6.984252 9.107202 4.835921 5.722693 28 C 4.879112 8.940682 10.899378 3.515398 7.935418 29 C 4.222036 8.044968 10.217630 3.514480 7.023154 30 C 5.079139 8.970449 11.070266 2.592837 8.037840 31 C 6.469270 10.143880 12.274007 1.169500 9.363644 32 H 3.324363 4.945839 5.917039 10.938223 2.137559 33 H 3.112783 2.718785 4.223296 9.657508 2.161856 34 H 4.067216 3.309087 3.924177 11.201939 2.202354 35 H 2.752222 5.346029 7.080579 9.273050 2.816441 36 H 4.023679 5.499989 6.754222 11.015105 2.759811 37 H 3.183471 6.417009 7.837761 10.016459 3.494632 38 H 3.848571 2.036438 4.123123 9.902049 1.933724 39 H 5.242482 3.558758 4.831007 11.546993 2.716235 40 H 7.614924 5.836484 5.196892 15.126218 4.719977 41 H 7.550325 5.200332 5.515137 13.995553 4.713482 42 H 6.480818 3.238617 2.156113 13.287106 3.897776 43 H 3.361954 7.264600 8.658626 7.724108 5.755686 44 H 7.321811 2.102270 2.148541 12.604396 4.910120 45 H 4.100916 8.244680 9.945069 5.638848 7.038272 46 H 2.461208 6.384404 8.546421 5.654464 5.008884 47 H 5.844826 9.812649 11.704492 3.497562 8.886343 48 H 4.853920 8.325639 10.558215 3.495618 7.400946 11 12 13 14 15 11 C 0.000000 12 C 2.545322 0.000000 13 C 2.525460 2.527029 0.000000 14 C 1.524866 3.897495 3.047305 0.000000 15 C 1.501472 2.900509 3.863652 2.487753 0.000000 16 C 3.175509 3.077216 1.395167 3.820731 4.502998 17 C 3.561828 3.647654 1.396627 3.591319 4.895401 18 C 3.667876 4.465579 5.896894 4.266659 2.218647 19 C 4.455955 4.380362 2.452265 4.841403 5.842427 20 C 4.741512 4.805280 2.441114 4.652858 6.155626 21 C 4.798674 2.532069 3.406135 5.982988 5.410252 22 C 3.907406 4.485447 6.150403 4.791936 2.435324 23 C 5.077868 5.074038 2.795723 5.164142 6.528370 24 C 4.932483 5.641997 7.050092 5.295494 3.580042 25 C 5.598225 3.472873 4.017941 6.504864 6.180434 26 C 6.160035 6.687949 8.310173 6.611823 4.721849 27 C 5.227209 6.046806 7.132301 5.283692 4.131876 28 C 7.355722 7.865975 9.434868 7.672177 5.972264 29 C 6.590919 7.326703 8.411080 6.556640 5.516105 30 C 7.549433 8.155160 9.488344 7.656320 6.313021 31 C 8.920861 9.493144 10.793832 8.952484 7.719275 32 H 1.095852 2.800987 2.645732 2.150842 2.109993 33 H 2.852180 1.093739 3.456598 4.186692 2.642853 34 H 2.733484 1.090659 2.893959 4.204462 3.056046 35 H 2.162105 4.182992 3.501933 1.090991 2.748682 36 H 2.167792 4.228175 2.671509 1.092980 3.441545 37 H 2.163269 4.700644 3.999740 1.092160 2.728927 38 H 3.222240 2.433967 2.692130 3.769317 3.741921 39 H 3.744262 3.893809 2.131707 3.594444 4.909599 40 H 5.172944 5.056530 3.427960 5.628663 6.493766 41 H 5.621732 5.718035 3.426280 5.354585 7.007307 42 H 4.941456 2.866094 3.708909 6.203341 5.552555 43 H 4.942702 5.337199 7.144294 5.843048 3.495827 44 H 6.458174 4.456062 4.813135 7.234719 7.034358 45 H 6.337518 6.752514 8.532475 6.954345 4.842800 46 H 4.582426 5.548938 6.333402 4.472187 3.733568 47 H 8.292701 8.715861 10.397187 8.668041 6.866040 48 H 7.061069 7.838655 8.701081 6.854999 6.152529 16 17 18 19 20 16 C 0.000000 17 C 2.371355 0.000000 18 C 6.656724 6.785506 0.000000 19 C 1.385044 2.785731 8.015120 0.000000 20 C 2.757847 1.391148 8.125673 2.427396 0.000000 21 C 3.402407 4.126869 6.925433 4.114316 4.741019 22 C 6.649690 7.239834 1.376705 8.011068 8.519501 23 C 2.366278 2.385784 8.641122 1.387349 1.386596 24 C 7.941820 7.779546 1.463872 9.287801 9.147638 25 C 4.567564 4.128007 7.414802 5.156952 4.759503 26 C 9.124058 9.107343 2.503342 10.490289 10.477610 27 C 8.196841 7.623734 2.482314 9.483276 8.981922 28 C 10.336198 10.121193 3.772430 11.691627 11.500087 29 C 9.524192 8.803321 3.759334 10.793262 10.149291 30 C 10.525038 9.993445 4.270586 11.838559 11.359680 31 C 11.874154 11.218453 5.693911 13.172233 12.572933 32 H 2.772185 3.861449 4.307438 4.003972 4.835607 33 H 4.134300 4.466943 3.700098 5.457682 5.718975 34 H 2.952150 4.199187 4.727615 4.237007 5.201400 35 H 4.537548 3.777307 4.084654 5.553789 4.932706 36 H 3.347198 2.967316 5.334159 4.130795 3.813587 37 H 4.554958 4.597896 4.284787 5.519393 5.551185 38 H 3.973646 2.853030 4.935054 5.020590 4.165144 39 H 3.352993 1.084760 6.559283 3.870455 2.148339 40 H 2.153570 3.868429 8.680828 1.082753 3.412962 41 H 3.841426 2.165383 8.883572 3.402266 1.083672 42 H 3.308338 4.620371 7.162572 3.951298 5.120880 43 H 7.562881 8.271687 2.221481 8.916123 9.540056 44 H 5.448911 4.657664 8.147962 5.913765 5.172897 45 H 9.206973 9.459184 2.733605 10.582725 10.810305 46 H 7.470491 6.707305 2.674824 8.704696 8.043940 47 H 11.248156 11.131650 4.647484 12.615482 12.512232 48 H 9.895995 8.927111 4.628947 11.105778 10.232511 21 22 23 24 25 21 C 0.000000 22 C 6.831142 0.000000 23 C 4.712756 8.830938 0.000000 24 C 8.029086 2.531775 9.800464 0.000000 25 C 2.088063 7.664245 5.218762 8.242292 0.000000 26 C 8.987825 3.009791 11.079723 1.404608 9.261132 27 C 8.383474 3.777860 9.803429 1.404076 8.288677 28 C 10.113502 4.392485 12.197025 2.426404 10.192424 29 C 9.578553 4.954244 11.045009 2.426765 9.313703 30 C 10.390703 5.209824 12.190146 2.806816 10.223978 31 C 11.664532 6.608724 13.464015 4.230153 11.363387 32 H 4.769426 4.220665 4.865480 5.680619 5.927855 33 H 3.261330 3.777208 6.106375 4.773153 3.893321 34 H 2.650004 4.435857 5.188561 6.038414 4.135338 35 H 6.311346 4.899526 5.688370 4.867000 6.504528 36 H 5.949462 5.809682 4.298324 6.363784 6.447316 37 H 6.865268 4.714136 5.933336 5.295419 7.529870 38 H 3.739829 5.586818 5.063217 5.681225 3.226182 39 H 4.610774 7.203548 3.373312 7.386086 4.187152 40 H 4.582142 8.530580 2.162913 10.014827 5.867919 41 H 5.564915 9.384277 2.144977 9.807314 5.253717 42 H 1.081380 6.874143 4.810136 8.374907 3.149133 43 H 7.545664 1.080706 9.799139 2.937995 8.440742 44 H 3.132633 8.506045 5.764050 8.849785 1.081015 45 H 8.994381 2.702507 11.292806 2.164357 9.474313 46 H 7.865907 4.051425 8.926236 2.148217 7.687787 47 H 10.908156 5.048811 13.172237 3.409708 11.036667 48 H 10.015835 5.899597 11.226526 3.410438 9.561475 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.383381 2.789137 0.000000 29 C 2.789092 1.384579 2.428122 0.000000 30 C 2.413502 2.413503 1.404923 1.403682 0.000000 31 C 3.714547 3.715041 2.451261 2.450604 1.423337 32 H 6.801550 6.139033 8.069397 7.517382 8.391114 33 H 5.747595 5.238245 6.895622 6.475925 7.220498 34 H 6.981250 6.634797 8.246191 7.954535 8.686310 35 H 6.245105 4.596584 7.173438 5.787745 6.985437 36 H 7.692484 6.284877 8.739827 7.524400 8.674142 37 H 6.527782 5.374373 7.590608 6.620108 7.638410 38 H 6.928006 5.496706 7.831925 6.593303 7.692803 39 H 8.741984 7.057264 9.649949 8.147044 9.392513 40 H 11.161264 10.312500 12.409280 11.648636 12.641716 41 H 11.164351 9.507798 12.112843 10.597624 11.862490 42 H 9.276991 8.868901 10.477781 10.117384 10.870167 43 H 2.893276 4.318019 4.226227 5.310315 5.280274 44 H 9.867768 8.765273 10.700646 9.688529 10.625080 45 H 1.085494 3.404478 2.130771 3.874535 3.391308 46 H 3.394386 1.084488 3.873557 2.145942 3.399633 47 H 2.145998 3.873882 1.084756 3.410580 2.159812 48 H 3.874002 2.147674 3.410618 1.084924 2.158332 31 32 33 34 35 31 C 0.000000 32 H 9.786455 0.000000 33 H 8.546911 3.311178 0.000000 34 H 10.062386 2.564432 1.776572 0.000000 35 H 8.219016 3.060415 4.288059 4.715675 0.000000 36 H 9.943943 2.496030 4.741025 4.512854 1.773164 37 H 8.929239 2.486906 4.912092 4.842200 1.770626 38 H 8.879996 4.030822 2.562223 3.493755 3.465575 39 H 10.550979 4.312316 4.500840 4.652592 3.455862 40 H 14.000800 4.537017 6.138520 4.707662 6.436889 41 H 13.012950 5.811267 6.567304 6.204105 5.484944 42 H 12.187947 4.674235 3.655900 2.544524 6.692995 43 H 6.607646 5.156943 4.585017 5.190723 5.964662 44 H 11.681922 6.870206 4.781418 5.187345 7.118491 45 H 4.579954 6.829689 5.821926 6.887714 6.744692 46 H 4.593653 5.575169 4.868593 6.223844 3.671578 47 H 2.674519 8.946510 7.721000 9.032523 8.214597 48 H 2.673212 8.049073 7.047591 8.556576 5.969367 36 37 38 39 40 36 H 0.000000 37 H 1.770984 0.000000 38 H 3.969341 4.805435 0.000000 39 H 3.120040 4.649626 2.380134 0.000000 40 H 4.944093 6.182858 5.997402 4.953126 0.000000 41 H 4.480943 6.246827 4.716899 2.499150 4.300389 42 H 6.157126 6.977053 4.550296 5.268854 4.181595 43 H 6.855971 5.696007 6.559568 8.254986 9.370026 44 H 7.140240 8.291999 3.748074 4.555455 6.653482 45 H 8.034872 6.819067 7.355566 9.204817 11.167889 46 H 5.409835 4.671599 4.716084 6.090210 9.581979 47 H 9.745261 8.545931 8.813007 10.686231 13.296654 48 H 7.740745 6.969865 6.781617 8.171288 12.014954 41 42 43 44 45 41 H 0.000000 42 H 6.034071 0.000000 43 H 10.423628 7.523209 0.000000 44 H 5.464735 4.165596 9.284410 0.000000 45 H 11.571460 9.171472 2.215261 10.154325 0.000000 46 H 8.520655 8.399925 4.799604 8.141208 4.297877 47 H 13.147744 11.232124 4.669340 11.549317 2.454356 48 H 10.575812 10.630539 6.335601 9.838777 4.959424 46 47 48 46 H 0.000000 47 H 4.958312 0.000000 48 H 2.478875 4.305923 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): 0.2935698 0.0605567 0.0594153 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 3101.8679561561 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= 1.12D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.22D-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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3344 2930. Error on total polarization charges = 0.01699 SCF Done: E(RM06L) = -1795.66358912 A.U. after 17 cycles NFock= 17 Conv=0.10D-07 -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 0.12404154D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3344 2930. 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 1 was old state 2 New state 2 was old state 4 New state 3 was old state 1 New state 4 was old state 5 New state 5 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 12 New state 10 was old state 13 Iteration 2 Dimension 80 NMult 40 NNew 40 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 130 NMult 120 NNew 10 Iteration 8 Dimension 138 NMult 130 NNew 8 Iteration 9 Dimension 146 NMult 138 NNew 8 Iteration 10 Dimension 153 NMult 146 NNew 7 Iteration 11 Dimension 160 NMult 153 NNew 7 Iteration 12 Dimension 166 NMult 160 NNew 6 Iteration 13 Dimension 172 NMult 166 NNew 6 Iteration 14 Dimension 176 NMult 172 NNew 4 Iteration 15 Dimension 179 NMult 176 NNew 3 Iteration 16 Dimension 183 NMult 179 NNew 4 Iteration 17 Dimension 186 NMult 183 NNew 3 Iteration 18 Dimension 189 NMult 186 NNew 3 Iteration 19 Dimension 190 NMult 189 NNew 1 Iteration 20 Dimension 191 NMult 190 NNew 1 Convergence on energies, max DE= 8.57D-06. *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7713 -0.3790 0.8390 3.9850 0.3616 2 1.6930 0.3395 -0.6973 3.4678 0.3327 3 -0.5414 -0.1102 0.2527 0.3691 0.0380 4 -0.5131 0.0311 -0.2527 0.3281 0.0343 5 0.2957 -0.0559 0.1476 0.1123 0.0118 6 -0.1359 0.0741 -0.1137 0.0369 0.0040 7 0.2890 0.0913 -0.1138 0.1048 0.0115 8 0.4017 -0.1130 0.1903 0.2103 0.0235 9 0.3119 -0.0049 -0.1155 0.1106 0.0127 10 -0.4421 -0.0216 0.0971 0.2054 0.0236 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2298 0.0491 -0.1087 0.0671 0.3285 2 -0.2324 -0.0465 0.0957 0.0653 0.3026 3 0.0798 0.0163 -0.0371 0.0080 0.0346 4 0.0768 -0.0047 0.0380 0.0074 0.0313 5 -0.0444 0.0080 -0.0224 0.0025 0.0108 6 0.0210 -0.0114 0.0175 0.0009 0.0036 7 -0.0453 -0.0140 0.0178 0.0026 0.0104 8 -0.0645 0.0180 -0.0305 0.0054 0.0215 9 -0.0513 0.0004 0.0189 0.0030 0.0116 10 0.0730 0.0038 -0.0161 0.0056 0.0217 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1098 1.0459 0.6650 2 -0.0794 -0.9313 -0.6669 3 0.0433 0.2720 0.2215 4 -0.1904 0.4814 0.2135 5 0.0891 -0.2668 -0.0923 6 0.0089 0.0793 0.0545 7 0.0107 -0.1498 -0.1288 8 0.0944 -0.0571 -0.1067 9 -0.0316 -0.2326 -0.1337 10 -0.0711 0.3523 0.1521 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 3.4557 -0.1690 -0.3010 0.2603 -0.7712 0.1668 2 -3.2809 0.1571 0.2435 -0.2383 0.7498 -0.1354 3 1.2378 -0.0411 -0.1001 0.0909 -0.2816 0.0514 4 -0.0233 -0.0480 0.2087 -0.0453 -0.0237 -0.1110 5 0.0068 -0.0042 -0.1150 0.0518 -0.0103 0.0835 6 -0.1733 -0.0115 0.0025 0.0363 -0.1384 -0.0258 7 -0.7026 0.0420 0.0162 -0.0697 0.1607 -0.0313 8 0.7789 0.0398 -0.3101 0.0963 0.1267 0.1529 9 -0.3847 0.0026 0.0029 -0.0131 0.2114 0.0144 10 -0.0948 -0.0297 0.0401 -0.0630 -0.3212 -0.0039 <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 -29.3024 50.8673 1.0264 7.5304 89.23 2 -20.6281 21.8874 -11.2417 -3.3275 90.40 3 -5.8683 6.2097 -1.8333 -0.4973 90.59 4 9.0260 -30.0651 -18.6600 -13.2331 100.54 5 -2.5871 -10.0092 -5.5666 -6.0543 105.70 6 -1.9292 -0.0767 3.0495 0.3479 85.20 7 1.7272 -0.2607 -4.4216 -0.9850 93.93 8 -6.3095 -20.5668 10.6018 -5.4249 109.98 9 -6.0681 -2.8761 4.8302 -1.3713 93.89 10 2.2752 -18.3519 -9.8326 -8.6364 102.48 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) 1 137.4986 280.3528 -394.5598 7.7639 2 95.0166 223.5774 -328.8770 -3.4277 3 16.5954 21.1944 -39.5865 -0.5989 4 -69.1071 -10.5832 38.1532 -13.8457 5 -18.6391 -10.5449 9.6353 -6.5162 6 0.8591 -4.1548 4.3766 0.3603 7 -2.1841 9.6708 -10.3700 -0.9611 8 -26.8173 -4.5631 14.3627 -5.6726 9 6.9769 -0.7986 -10.9262 -1.5826 10 -22.2287 5.3769 -10.4442 -9.0987 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4071 -0.0186 -0.0912 0.5169 0.3446 2 -0.3935 -0.0158 -0.0667 0.4760 0.3173 3 -0.0432 -0.0018 -0.0094 0.0544 0.0362 4 -0.0394 -0.0001 -0.0096 0.0492 0.0328 5 -0.0131 -0.0004 -0.0033 0.0169 0.0113 6 -0.0029 -0.0008 -0.0020 0.0057 0.0038 7 -0.0131 -0.0013 -0.0020 0.0164 0.0109 8 -0.0259 -0.0020 -0.0058 0.0338 0.0225 9 -0.0160 -0.0000 -0.0022 0.0182 0.0121 10 -0.0323 -0.0001 -0.0016 0.0339 0.0226 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.7036 eV 334.76 nm f=0.3616 =0.000 112 -> 114 0.36629 113 -> 114 0.59144 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.52748347 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 3.9166 eV 316.56 nm f=0.3327 =0.000 112 -> 114 0.60031 113 -> 114 -0.34187 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2008 eV 295.15 nm f=0.0380 =0.000 111 -> 114 0.69420 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2626 eV 290.86 nm f=0.0343 =0.000 109 -> 114 0.22755 110 -> 114 0.35814 113 -> 115 0.53332 113 -> 117 0.13195 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2746 eV 290.05 nm f=0.0118 =0.000 109 -> 114 -0.15547 110 -> 114 0.60901 113 -> 115 -0.30023 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4250 eV 280.19 nm f=0.0040 =0.000 109 -> 114 -0.10252 113 -> 116 0.69567 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4663 eV 277.60 nm f=0.0115 =0.000 108 -> 114 0.69626 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.5651 eV 271.59 nm f=0.0235 =0.000 107 -> 114 -0.13412 109 -> 114 0.30177 113 -> 115 -0.21577 113 -> 117 0.53644 113 -> 119 0.15295 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.6827 eV 264.77 nm f=0.0127 =0.000 106 -> 114 0.57161 107 -> 114 0.34923 112 -> 115 -0.19749 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6893 eV 264.40 nm f=0.0236 =0.000 106 -> 114 0.22348 109 -> 114 -0.16370 112 -> 115 0.60356 113 -> 117 0.12376 113 -> 119 0.16237 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.57794 -24.53727 -24.53198 -18.98036 -14.27904 Alpha occ. eigenvalues -- -14.21813 -14.18603 -14.18492 -14.18278 -10.15758 Alpha occ. eigenvalues -- -10.15457 -10.14696 -10.12935 -10.12677 -10.11433 Alpha occ. eigenvalues -- -10.11190 -10.10388 -10.10321 -10.10276 -10.09165 Alpha occ. eigenvalues -- -10.09045 -10.08794 -10.08201 -10.08144 -10.08016 Alpha occ. eigenvalues -- -10.07566 -10.07557 -10.07439 -10.07055 -10.06967 Alpha occ. eigenvalues -- -10.04891 -7.93502 -5.84598 -5.84200 -5.83854 Alpha occ. eigenvalues -- -1.22592 -1.22298 -1.06210 -1.02040 -0.94351 Alpha occ. eigenvalues -- -0.89097 -0.88047 -0.85247 -0.84916 -0.82681 Alpha occ. eigenvalues -- -0.79893 -0.77714 -0.77259 -0.74709 -0.73977 Alpha occ. eigenvalues -- -0.73863 -0.71723 -0.70043 -0.64679 -0.63284 Alpha occ. eigenvalues -- -0.61230 -0.61104 -0.60625 -0.59946 -0.58137 Alpha occ. eigenvalues -- -0.57249 -0.55899 -0.54149 -0.53150 -0.51724 Alpha occ. eigenvalues -- -0.51524 -0.51043 -0.49259 -0.48938 -0.47288 Alpha occ. eigenvalues -- -0.47100 -0.45476 -0.44931 -0.44791 -0.43773 Alpha occ. eigenvalues -- -0.43684 -0.42896 -0.42435 -0.41795 -0.41375 Alpha occ. eigenvalues -- -0.40873 -0.40678 -0.40563 -0.40440 -0.39585 Alpha occ. eigenvalues -- -0.38706 -0.37960 -0.37778 -0.36838 -0.36461 Alpha occ. eigenvalues -- -0.35185 -0.34999 -0.34746 -0.34143 -0.33940 Alpha occ. eigenvalues -- -0.33881 -0.33683 -0.33350 -0.33270 -0.32424 Alpha occ. eigenvalues -- -0.31445 -0.30775 -0.28776 -0.28167 -0.27072 Alpha occ. eigenvalues -- -0.26838 -0.26721 -0.25999 -0.25767 -0.25298 Alpha occ. eigenvalues -- -0.25001 -0.23724 -0.21612 Alpha virt. eigenvalues -- -0.09613 -0.06520 -0.05382 -0.05003 -0.04383 Alpha virt. eigenvalues -- -0.04135 -0.02067 -0.01085 -0.00865 -0.00630 Alpha virt. eigenvalues -- -0.00361 -0.00213 0.00160 0.00511 0.00740 Alpha virt. eigenvalues -- 0.00978 0.01818 0.02011 0.02331 0.02562 Alpha virt. eigenvalues -- 0.02578 0.02897 0.03433 0.04043 0.04184 Alpha virt. eigenvalues -- 0.04592 0.04773 0.04910 0.05106 0.05655 Alpha virt. eigenvalues -- 0.05949 0.06215 0.06350 0.06643 0.06770 Alpha virt. eigenvalues -- 0.07229 0.07334 0.07779 0.08289 0.08628 Alpha virt. eigenvalues -- 0.08723 0.09078 0.09163 0.09306 0.09744 Alpha virt. eigenvalues -- 0.10171 0.10230 0.10303 0.10522 0.10773 Alpha virt. eigenvalues -- 0.11076 0.11238 0.11414 0.11647 0.11890 Alpha virt. eigenvalues -- 0.12004 0.12090 0.12109 0.12302 0.12426 Alpha virt. eigenvalues -- 0.12635 0.12748 0.13047 0.13076 0.13299 Alpha virt. eigenvalues -- 0.13599 0.13685 0.13804 0.14122 0.14221 Alpha virt. eigenvalues -- 0.14322 0.14712 0.14915 0.14999 0.15138 Alpha virt. eigenvalues -- 0.15724 0.15838 0.15992 0.16078 0.16174 Alpha virt. eigenvalues -- 0.16402 0.16553 0.16681 0.17034 0.17111 Alpha virt. eigenvalues -- 0.17534 0.17657 0.17920 0.18048 0.18143 Alpha virt. eigenvalues -- 0.18577 0.18817 0.19013 0.19104 0.19279 Alpha virt. eigenvalues -- 0.19414 0.19827 0.20040 0.20241 0.20354 Alpha virt. eigenvalues -- 0.20581 0.20798 0.21257 0.21498 0.21615 Alpha virt. eigenvalues -- 0.22010 0.22216 0.22526 0.22552 0.22883 Alpha virt. eigenvalues -- 0.22981 0.23331 0.23483 0.23616 0.23841 Alpha virt. eigenvalues -- 0.24024 0.24307 0.24635 0.24866 0.24893 Alpha virt. eigenvalues -- 0.25130 0.25293 0.25487 0.25559 0.25818 Alpha virt. eigenvalues -- 0.26008 0.26346 0.26522 0.26674 0.26772 Alpha virt. eigenvalues -- 0.27211 0.27369 0.27535 0.27738 0.27904 Alpha virt. eigenvalues -- 0.27952 0.28260 0.28463 0.28737 0.28821 Alpha virt. eigenvalues -- 0.29258 0.29568 0.29643 0.30131 0.30210 Alpha virt. eigenvalues -- 0.30540 0.30746 0.30816 0.30934 0.31603 Alpha virt. eigenvalues -- 0.31793 0.32169 0.32394 0.32663 0.32916 Alpha virt. eigenvalues -- 0.33102 0.33439 0.33821 0.34383 0.34496 Alpha virt. eigenvalues -- 0.34798 0.35027 0.35302 0.35651 0.35870 Alpha virt. eigenvalues -- 0.36236 0.36392 0.36568 0.36928 0.37167 Alpha virt. eigenvalues -- 0.37534 0.38189 0.38389 0.38657 0.38854 Alpha virt. eigenvalues -- 0.38971 0.39395 0.39785 0.40075 0.40248 Alpha virt. eigenvalues -- 0.40314 0.40662 0.40997 0.41225 0.41466 Alpha virt. eigenvalues -- 0.41793 0.42094 0.42653 0.42909 0.43222 Alpha virt. eigenvalues -- 0.43568 0.43927 0.44327 0.44578 0.44950 Alpha virt. eigenvalues -- 0.45412 0.45593 0.45946 0.46083 0.46298 Alpha virt. eigenvalues -- 0.46500 0.46763 0.47195 0.47715 0.48185 Alpha virt. eigenvalues -- 0.48780 0.48939 0.49105 0.49324 0.49525 Alpha virt. eigenvalues -- 0.50335 0.50693 0.51016 0.51466 0.51573 Alpha virt. eigenvalues -- 0.51779 0.52276 0.52576 0.52811 0.52950 Alpha virt. eigenvalues -- 0.53628 0.53973 0.54441 0.54576 0.54834 Alpha virt. eigenvalues -- 0.55070 0.55521 0.55993 0.56469 0.56560 Alpha virt. eigenvalues -- 0.56839 0.57141 0.57588 0.57900 0.58038 Alpha virt. eigenvalues -- 0.58268 0.58938 0.59421 0.59547 0.59813 Alpha virt. eigenvalues -- 0.60085 0.60456 0.60646 0.60698 0.61020 Alpha virt. eigenvalues -- 0.61762 0.61961 0.62385 0.62498 0.62787 Alpha virt. eigenvalues -- 0.63421 0.64089 0.64440 0.64571 0.64847 Alpha virt. eigenvalues -- 0.65360 0.65868 0.66064 0.66207 0.66574 Alpha virt. eigenvalues -- 0.66798 0.67234 0.67428 0.67655 0.68207 Alpha virt. eigenvalues -- 0.68381 0.68539 0.68960 0.69344 0.69623 Alpha virt. eigenvalues -- 0.70446 0.70858 0.71069 0.71559 0.71768 Alpha virt. eigenvalues -- 0.71901 0.72283 0.72513 0.72927 0.73259 Alpha virt. eigenvalues -- 0.73334 0.73846 0.74076 0.74444 0.74634 Alpha virt. eigenvalues -- 0.74945 0.75130 0.75428 0.75938 0.76163 Alpha virt. eigenvalues -- 0.76515 0.76914 0.76969 0.77669 0.77864 Alpha virt. eigenvalues -- 0.78173 0.78674 0.79504 0.79554 0.79792 Alpha virt. eigenvalues -- 0.80140 0.80508 0.80874 0.81326 0.81505 Alpha virt. eigenvalues -- 0.81865 0.82263 0.82566 0.82858 0.83097 Alpha virt. eigenvalues -- 0.83455 0.84043 0.84426 0.84510 0.84652 Alpha virt. eigenvalues -- 0.85645 0.85822 0.86152 0.86414 0.86897 Alpha virt. eigenvalues -- 0.87153 0.87450 0.87592 0.87714 0.88235 Alpha virt. eigenvalues -- 0.88834 0.89045 0.89599 0.89671 0.89940 Alpha virt. eigenvalues -- 0.90162 0.91082 0.91170 0.91693 0.91736 Alpha virt. eigenvalues -- 0.91966 0.92088 0.92575 0.92777 0.92853 Alpha virt. eigenvalues -- 0.93563 0.93863 0.94180 0.94211 0.94704 Alpha virt. eigenvalues -- 0.95522 0.95904 0.96167 0.96363 0.96511 Alpha virt. eigenvalues -- 0.96747 0.97299 0.97746 0.98127 0.98637 Alpha virt. eigenvalues -- 0.99130 0.99748 1.00033 1.00454 1.00615 Alpha virt. eigenvalues -- 1.01553 1.01675 1.02331 1.02831 1.03218 Alpha virt. eigenvalues -- 1.03411 1.04202 1.04458 1.04903 1.05327 Alpha virt. eigenvalues -- 1.05694 1.06232 1.06621 1.06969 1.07515 Alpha virt. eigenvalues -- 1.08315 1.08907 1.09181 1.09642 1.10509 Alpha virt. eigenvalues -- 1.11004 1.11346 1.11814 1.12215 1.12439 Alpha virt. eigenvalues -- 1.13551 1.13672 1.14749 1.15057 1.16024 Alpha virt. eigenvalues -- 1.16391 1.16727 1.16941 1.17172 1.17635 Alpha virt. eigenvalues -- 1.18527 1.18597 1.19615 1.19663 1.20428 Alpha virt. eigenvalues -- 1.20625 1.21660 1.21786 1.22115 1.22902 Alpha virt. eigenvalues -- 1.23321 1.23605 1.24167 1.25294 1.25612 Alpha virt. eigenvalues -- 1.26364 1.27125 1.27379 1.27824 1.28540 Alpha virt. eigenvalues -- 1.28812 1.29296 1.29450 1.30304 1.30629 Alpha virt. eigenvalues -- 1.30865 1.31451 1.32147 1.32979 1.33309 Alpha virt. eigenvalues -- 1.33628 1.34534 1.35241 1.35726 1.36468 Alpha virt. eigenvalues -- 1.37214 1.37286 1.38157 1.38794 1.39601 Alpha virt. eigenvalues -- 1.40378 1.40764 1.41347 1.41876 1.42814 Alpha virt. eigenvalues -- 1.43639 1.43730 1.44150 1.44574 1.45272 Alpha virt. eigenvalues -- 1.45488 1.46009 1.46683 1.47166 1.47587 Alpha virt. eigenvalues -- 1.48003 1.48350 1.48601 1.49396 1.51126 Alpha virt. eigenvalues -- 1.51768 1.52465 1.52801 1.53560 1.53865 Alpha virt. eigenvalues -- 1.54891 1.55625 1.55665 1.56241 1.57060 Alpha virt. eigenvalues -- 1.57823 1.58873 1.58951 1.59848 1.61100 Alpha virt. eigenvalues -- 1.61703 1.62413 1.62559 1.63654 1.64378 Alpha virt. eigenvalues -- 1.64743 1.65951 1.66636 1.67089 1.68379 Alpha virt. eigenvalues -- 1.69653 1.70139 1.70221 1.71807 1.72793 Alpha virt. eigenvalues -- 1.73887 1.74442 1.74963 1.75786 1.75964 Alpha virt. eigenvalues -- 1.76762 1.77452 1.79309 1.80063 1.81346 Alpha virt. eigenvalues -- 1.81634 1.82149 1.82848 1.83726 1.85206 Alpha virt. eigenvalues -- 1.85773 1.86042 1.86835 1.88485 1.89553 Alpha virt. eigenvalues -- 1.90381 1.90660 1.91369 1.92913 1.93292 Alpha virt. eigenvalues -- 1.93989 1.94733 1.95277 1.95997 1.97131 Alpha virt. eigenvalues -- 1.97724 1.98932 2.00265 2.00604 2.01253 Alpha virt. eigenvalues -- 2.01573 2.02226 2.03897 2.04651 2.06083 Alpha virt. eigenvalues -- 2.06179 2.07175 2.07900 2.08492 2.09342 Alpha virt. eigenvalues -- 2.10955 2.11549 2.12228 2.12403 2.12671 Alpha virt. eigenvalues -- 2.14281 2.14865 2.16858 2.17138 2.19176 Alpha virt. eigenvalues -- 2.20591 2.20691 2.21526 2.23106 2.24880 Alpha virt. eigenvalues -- 2.26193 2.27251 2.28030 2.28695 2.30207 Alpha virt. eigenvalues -- 2.31936 2.33090 2.33878 2.33934 2.34513 Alpha virt. eigenvalues -- 2.35075 2.36618 2.39863 2.40023 2.41754 Alpha virt. eigenvalues -- 2.42369 2.43282 2.44590 2.45090 2.47120 Alpha virt. eigenvalues -- 2.47901 2.48891 2.50625 2.51879 2.52752 Alpha virt. eigenvalues -- 2.53451 2.54001 2.55538 2.56278 2.57063 Alpha virt. eigenvalues -- 2.57819 2.58571 2.60643 2.61241 2.61654 Alpha virt. eigenvalues -- 2.62294 2.62747 2.64835 2.66270 2.68205 Alpha virt. eigenvalues -- 2.68965 2.69108 2.69760 2.71475 2.73393 Alpha virt. eigenvalues -- 2.75759 2.77440 2.80319 2.80491 2.80883 Alpha virt. eigenvalues -- 2.81463 2.83225 2.83578 2.84388 2.85639 Alpha virt. eigenvalues -- 2.86900 2.88421 2.89363 2.90076 2.90433 Alpha virt. eigenvalues -- 2.90786 2.91870 2.93216 2.93895 2.94616 Alpha virt. eigenvalues -- 2.95023 2.95459 2.96112 2.96865 2.97713 Alpha virt. eigenvalues -- 2.99118 2.99319 3.00024 3.01058 3.02183 Alpha virt. eigenvalues -- 3.02980 3.03429 3.03777 3.05074 3.05839 Alpha virt. eigenvalues -- 3.08059 3.09015 3.10749 3.11892 3.12640 Alpha virt. eigenvalues -- 3.13088 3.14339 3.15130 3.15188 3.16069 Alpha virt. eigenvalues -- 3.17371 3.18138 3.18870 3.19012 3.20420 Alpha virt. eigenvalues -- 3.21045 3.22852 3.23054 3.24098 3.24708 Alpha virt. eigenvalues -- 3.25218 3.26916 3.27414 3.27984 3.29717 Alpha virt. eigenvalues -- 3.30138 3.31949 3.33587 3.34409 3.34945 Alpha virt. eigenvalues -- 3.35520 3.36711 3.37814 3.38461 3.38886 Alpha virt. eigenvalues -- 3.38937 3.39789 3.40685 3.41350 3.42377 Alpha virt. eigenvalues -- 3.42762 3.43729 3.44641 3.44999 3.45594 Alpha virt. eigenvalues -- 3.45837 3.47225 3.47328 3.47618 3.48347 Alpha virt. eigenvalues -- 3.48624 3.49486 3.50050 3.50293 3.50603 Alpha virt. eigenvalues -- 3.51173 3.51349 3.52938 3.53365 3.53717 Alpha virt. eigenvalues -- 3.53972 3.54684 3.54845 3.56083 3.57413 Alpha virt. eigenvalues -- 3.57661 3.59070 3.59673 3.59884 3.60362 Alpha virt. eigenvalues -- 3.61109 3.61859 3.62550 3.63037 3.63544 Alpha virt. eigenvalues -- 3.64071 3.64305 3.65056 3.65797 3.66388 Alpha virt. eigenvalues -- 3.67262 3.67493 3.68611 3.69071 3.69832 Alpha virt. eigenvalues -- 3.69939 3.70567 3.71024 3.71270 3.72006 Alpha virt. eigenvalues -- 3.72510 3.73152 3.73306 3.74311 3.75210 Alpha virt. eigenvalues -- 3.75861 3.75902 3.76771 3.78029 3.78692 Alpha virt. eigenvalues -- 3.79285 3.80422 3.80763 3.81052 3.81875 Alpha virt. eigenvalues -- 3.82119 3.82261 3.83910 3.85044 3.85722 Alpha virt. eigenvalues -- 3.86638 3.87294 3.88240 3.88874 3.89384 Alpha virt. eigenvalues -- 3.90199 3.90801 3.91549 3.92423 3.92739 Alpha virt. eigenvalues -- 3.94397 3.95173 3.96338 3.96716 3.97627 Alpha virt. eigenvalues -- 3.98631 4.00391 4.01072 4.02862 4.03903 Alpha virt. eigenvalues -- 4.05148 4.05738 4.06824 4.08747 4.11295 Alpha virt. eigenvalues -- 4.11927 4.12802 4.13516 4.13931 4.14642 Alpha virt. eigenvalues -- 4.15720 4.16143 4.17586 4.18077 4.19446 Alpha virt. eigenvalues -- 4.20410 4.21379 4.23195 4.23939 4.24747 Alpha virt. eigenvalues -- 4.26635 4.27669 4.28620 4.29615 4.30657 Alpha virt. eigenvalues -- 4.31487 4.33145 4.34242 4.37864 4.40959 Alpha virt. eigenvalues -- 4.47156 4.47352 4.49770 4.53165 4.60918 Alpha virt. eigenvalues -- 4.61308 4.62253 4.64960 4.65786 4.67200 Alpha virt. eigenvalues -- 4.70590 4.77926 4.79365 4.82075 4.88767 Alpha virt. eigenvalues -- 4.90025 4.90398 4.92297 4.92677 4.95722 Alpha virt. eigenvalues -- 4.96102 5.04998 5.11124 5.12539 5.12765 Alpha virt. eigenvalues -- 5.13982 5.15219 5.17452 5.19485 5.20194 Alpha virt. eigenvalues -- 5.20579 5.23437 5.25331 5.27400 5.27477 Alpha virt. eigenvalues -- 5.33367 5.34771 5.36912 5.39357 5.40333 Alpha virt. eigenvalues -- 5.42552 5.45399 5.49665 5.50661 5.57170 Alpha virt. eigenvalues -- 5.63393 5.66894 5.68990 5.75901 5.76766 Alpha virt. eigenvalues -- 5.82550 5.86546 6.03233 6.04952 6.46500 Alpha virt. eigenvalues -- 6.58087 6.61135 6.74033 6.87963 6.98868 Alpha virt. eigenvalues -- 7.14772 7.24245 7.35196 7.42002 7.65268 Alpha virt. eigenvalues -- 8.20001 8.23374 8.26315 8.27730 8.28435 Alpha virt. eigenvalues -- 8.30862 8.31254 8.33538 8.36315 8.42551 Alpha virt. eigenvalues -- 8.44696 8.44980 8.45657 8.47945 8.49713 Alpha virt. eigenvalues -- 8.52951 8.53212 8.54779 8.55411 8.56121 Alpha virt. eigenvalues -- 8.57929 8.58234 8.59460 8.59931 8.61828 Alpha virt. eigenvalues -- 8.62490 8.63849 8.66723 8.68189 8.68372 Alpha virt. eigenvalues -- 8.69579 8.71199 8.71483 8.72390 8.73600 Alpha virt. eigenvalues -- 8.74957 8.76834 8.79039 8.80110 8.80688 Alpha virt. eigenvalues -- 8.82209 8.82877 8.85423 8.85968 8.88631 Alpha virt. eigenvalues -- 8.89468 8.92324 8.94935 8.97498 8.97662 Alpha virt. eigenvalues -- 8.98673 9.17809 9.23923 9.33527 9.34675 Alpha virt. eigenvalues -- 9.37712 9.44138 9.45005 9.70874 9.76255 Alpha virt. eigenvalues -- 9.97332 10.00488 17.52352 17.94631 18.03156 Alpha virt. eigenvalues -- 23.83864 23.87068 24.01278 24.07390 24.11526 Alpha virt. eigenvalues -- 24.13866 24.14994 24.16000 24.17183 24.19190 Alpha virt. eigenvalues -- 24.20268 24.20279 24.22365 24.24682 24.29027 Alpha virt. eigenvalues -- 24.29891 24.31430 24.32749 24.34574 24.38611 Alpha virt. eigenvalues -- 24.38838 24.42518 35.80503 35.82128 35.93017 Alpha virt. eigenvalues -- 35.97438 36.05981 50.43893 67.20685 67.26870 Alpha virt. eigenvalues -- 190.05807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.231249 -0.005890 0.000024 0.008135 -0.106297 -0.078527 2 F -0.005890 9.317045 -0.001341 -0.001344 -0.029059 0.000268 3 F 0.000024 -0.001341 9.381680 0.000033 0.000413 -0.000002 4 O 0.008135 -0.001344 0.000033 8.577054 -0.062654 -0.010518 5 N -0.106297 -0.029059 0.000413 -0.062654 6.682781 -0.003856 6 N -0.078527 0.000268 -0.000002 -0.010518 -0.003856 7.655658 7 N -0.013010 0.001294 -0.000003 0.047996 0.086744 0.003887 8 N -0.002167 0.002533 0.000204 -0.002899 -0.042813 -0.000365 9 N 0.000064 -0.000000 0.000000 -0.000000 0.000000 -0.000017 10 C -0.489839 -0.144705 -0.001180 0.210874 0.092646 0.039556 11 C 0.639238 -0.089008 0.001436 -0.073165 -0.121745 -0.516991 12 C 1.374046 0.114750 0.002176 0.124177 -1.105805 0.180661 13 C -0.402462 -0.095155 0.004672 -0.155453 0.183385 0.097986 14 C -0.371555 0.016651 -0.000704 0.087834 -0.024813 0.151229 15 C -4.036816 0.037370 0.000041 0.113780 -0.064035 -0.298951 16 C -0.299772 0.105453 -0.008179 0.005013 0.227521 0.044693 17 C -0.046158 0.010601 -0.089143 -0.236454 0.242253 -0.035032 18 C 4.323544 0.004513 -0.000002 -0.053471 -0.063008 0.074707 19 C -0.009859 0.084085 -0.158861 0.015448 0.102023 -0.001821 20 C 0.016371 -0.011743 -0.118531 0.001445 -0.026759 -0.010811 21 C 0.034833 -0.034273 -0.003407 -0.037964 0.365098 0.007318 22 C -4.289881 -0.003228 -0.000001 0.014513 0.018307 0.180410 23 C -0.018789 0.045830 0.365116 0.005126 0.035080 0.000864 24 C 0.576764 0.000223 -0.000000 -0.021952 0.000427 -0.115586 25 C -0.000771 0.000827 0.000164 0.020562 -0.030596 0.002105 26 C -0.437765 0.000051 -0.000000 -0.003963 -0.002939 0.031376 27 C 0.422289 -0.000037 0.000000 0.011013 -0.000048 0.125027 28 C 0.008473 0.000002 0.000000 -0.000961 -0.000296 -0.007059 29 C 0.002529 -0.000005 0.000000 0.009139 -0.000288 -0.015629 30 C -0.067849 0.000001 -0.000000 0.000507 0.000012 0.041547 31 C -0.019798 0.000000 -0.000000 0.000093 0.000006 0.006615 32 H -0.290210 0.029093 -0.000074 -0.013897 -0.028152 -0.011452 33 H -0.078551 0.003547 -0.000032 0.033560 0.012484 -0.018809 34 H -0.214059 -0.042200 -0.000120 0.005409 0.191959 0.007882 35 H 0.005751 -0.000720 0.000071 -0.005641 0.002303 -0.004691 36 H -0.044242 0.000039 -0.001290 0.001472 0.009086 0.022584 37 H 0.021466 -0.000036 0.000011 0.005439 -0.003192 0.005422 38 H 0.008265 -0.000967 0.000106 0.104245 0.002055 -0.002349 39 H -0.008744 0.001430 -0.003925 0.018036 0.004546 0.005200 40 H 0.001779 -0.021325 -0.012512 -0.000249 0.000261 -0.000043 41 H 0.000280 0.000219 -0.015900 -0.000813 -0.003386 -0.000105 42 H 0.004437 0.005554 -0.000191 -0.000702 -0.030083 0.000001 43 H -0.256725 -0.000121 -0.000000 0.000054 -0.001084 -0.018371 44 H -0.000058 -0.000119 -0.000050 0.001272 0.029189 0.000088 45 H 0.002186 0.000005 0.000000 0.000012 0.000074 0.015446 46 H 0.000847 0.000012 -0.000000 0.004299 -0.000911 0.001772 47 H 0.001761 -0.000000 -0.000000 -0.000003 -0.000000 -0.001453 48 H 0.000998 -0.000000 0.000000 -0.000180 0.000018 -0.000315 7 8 9 10 11 12 1 S -0.013010 -0.002167 0.000064 -0.489839 0.639238 1.374046 2 F 0.001294 0.002533 -0.000000 -0.144705 -0.089008 0.114750 3 F -0.000003 0.000204 0.000000 -0.001180 0.001436 0.002176 4 O 0.047996 -0.002899 -0.000000 0.210874 -0.073165 0.124177 5 N 0.086744 -0.042813 0.000000 0.092646 -0.121745 -1.105805 6 N 0.003887 -0.000365 -0.000017 0.039556 -0.516991 0.180661 7 N 7.321421 0.021746 -0.000000 -0.119659 -0.102044 -0.517964 8 N 0.021746 6.788560 0.000000 0.014581 -0.000845 0.041310 9 N -0.000000 0.000000 6.445910 -0.000005 0.000022 -0.000000 10 C -0.119659 0.014581 -0.000005 14.429576 -1.615232 -3.025162 11 C -0.102044 -0.000845 0.000022 -1.615232 11.466116 -0.182093 12 C -0.517964 0.041310 -0.000000 -3.025162 -0.182093 17.821202 13 C 0.198894 0.017916 -0.000001 2.035106 -2.384762 -2.133367 14 C 0.007093 0.000893 0.000004 0.170171 -0.900945 -0.277673 15 C -0.015388 0.003458 0.000071 -1.834407 0.930439 -0.575094 16 C 0.097138 0.019235 -0.000000 -0.980797 -1.329760 -0.952076 17 C 0.077714 -0.000566 0.000000 -0.578787 -0.094591 -2.072578 18 C -0.028006 -0.001478 -0.000119 -0.892853 1.172196 0.571492 19 C -0.035611 -0.015433 0.000000 -0.665041 0.294896 -0.304433 20 C -0.025287 -0.008470 0.000000 -0.016859 0.374645 0.190741 21 C -0.065964 0.286610 -0.000000 0.009763 -0.184319 -0.724559 22 C 0.017456 0.000573 0.000552 0.258230 -0.973970 -0.463948 23 C 0.052195 0.008244 -0.000000 -0.733433 -0.282072 -0.413095 24 C -0.003798 0.000020 0.044386 -0.055856 0.105372 0.002195 25 C 0.275610 0.344348 -0.000000 -0.025943 0.019107 0.091280 26 C -0.000605 0.000006 0.002199 -0.062882 0.013067 0.037045 27 C 0.001416 -0.000146 -0.016163 0.034604 0.031801 0.016423 28 C -0.000287 0.000001 -0.021747 -0.016629 0.020689 0.012814 29 C 0.001557 -0.000015 0.015022 0.005086 -0.034451 -0.015185 30 C 0.000277 -0.000001 0.556904 0.014298 -0.013106 -0.002587 31 C 0.000038 0.000000 0.100221 0.002912 -0.007499 -0.000953 32 H -0.002762 0.001394 -0.000000 -0.481717 0.384630 0.018601 33 H 0.026860 0.011295 -0.000002 0.257936 0.015784 -0.120749 34 H 0.077925 -0.006916 0.000000 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-0.000000 -0.000000 3 F -0.000000 -0.000050 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000054 0.001272 0.000012 0.004299 -0.000003 -0.000180 5 N -0.001084 0.029189 0.000074 -0.000911 -0.000000 0.000018 6 N -0.018371 0.000088 0.015446 0.001772 -0.001453 -0.000315 7 N 0.000227 -0.038198 -0.000038 0.000121 -0.000000 -0.000028 8 N 0.000030 -0.004130 -0.000005 -0.000020 0.000000 0.000000 9 N 0.000037 -0.000000 -0.000530 -0.000463 -0.000470 -0.000777 10 C -0.015628 -0.004896 0.004092 -0.004268 -0.000328 -0.000298 11 C 0.005557 -0.001622 -0.004278 -0.011789 0.000206 -0.000035 12 C -0.005314 0.018924 0.002367 0.008807 -0.000077 -0.000122 13 C 0.008586 -0.000206 -0.000815 0.002731 0.000035 -0.000131 14 C -0.004559 0.000210 0.000514 -0.010194 0.000032 0.001464 15 C 0.077968 -0.000404 -0.036472 -0.052133 0.006739 0.008893 16 C 0.005689 0.002562 -0.000326 0.000432 0.000011 -0.000015 17 C -0.002108 0.000420 0.000272 -0.000187 -0.000016 -0.000145 18 C -0.241628 -0.000371 0.050290 0.029460 0.013630 0.007812 19 C 0.000462 0.005387 -0.000012 -0.000179 0.000000 0.000003 20 C -0.000208 -0.002661 0.000019 -0.000049 -0.000001 -0.000012 21 C -0.001262 -0.041110 0.000167 0.000158 -0.000005 -0.000007 22 C 0.618059 0.000198 -0.058785 0.039933 0.017207 0.000921 23 C 0.000122 -0.002459 -0.000004 0.000073 0.000000 -0.000003 24 C -0.109193 -0.000015 -0.014028 -0.063798 0.072653 0.058689 25 C 0.000223 0.366423 -0.000012 0.000186 0.000001 -0.000007 26 C 0.112792 -0.000010 0.333064 -0.020964 0.043259 0.016456 27 C -0.038177 0.000020 -0.001999 0.325350 -0.002289 0.025210 28 C -0.039175 -0.000001 0.130463 -0.054488 0.155442 0.049413 29 C 0.015344 0.000035 -0.049012 0.158504 0.057567 0.191060 30 C 0.015808 0.000005 -0.016004 -0.025415 0.058593 0.044964 31 C 0.001360 0.000000 0.035276 0.018699 -0.120409 -0.095549 32 H 0.012640 -0.000225 -0.001210 0.000601 0.000039 -0.000042 33 H -0.008549 -0.004411 0.000139 -0.000925 -0.000044 -0.000032 34 H 0.006898 0.003107 -0.000561 -0.000014 0.000016 0.000003 35 H -0.000839 0.000007 0.000431 -0.004704 -0.000030 0.000355 36 H -0.000462 -0.000007 0.000046 -0.000221 -0.000003 0.000041 37 H -0.000764 -0.000014 0.000186 0.000834 -0.000001 -0.000021 38 H -0.000121 -0.003469 0.000063 -0.002756 -0.000000 0.000119 39 H -0.000017 -0.000151 0.000014 0.000182 -0.000001 0.000005 40 H -0.000009 0.000100 0.000000 -0.000007 0.000000 0.000000 41 H 0.000006 -0.000036 -0.000001 -0.000004 0.000000 -0.000000 42 H -0.000173 -0.001576 0.000014 0.000003 -0.000000 -0.000000 43 H 0.625030 0.000008 -0.049599 0.001624 0.005196 -0.000829 44 H 0.000008 0.423662 0.000001 0.000036 0.000000 -0.000001 45 H -0.049599 0.000001 0.411490 -0.008244 -0.016582 0.004577 46 H 0.001624 0.000036 -0.008244 0.377970 0.003724 -0.015524 47 H 0.005196 0.000000 -0.016582 0.003724 0.376499 -0.003256 48 H -0.000829 -0.000001 0.004577 -0.015524 -0.003256 0.370299 Mulliken charges: 1 1 S -1.095536 2 F -0.300124 3 F -0.340698 4 O -0.744258 5 N 0.463150 6 N -0.549550 7 N -0.375286 8 N -0.488525 9 N -0.125099 10 C 0.082624 11 C -0.335199 12 C -1.079066 13 C 0.245872 14 C -1.008354 15 C 2.101553 16 C 0.196775 17 C -0.051537 18 C -0.872405 19 C -0.115760 20 C -0.346864 21 C 0.149484 22 C 0.956300 23 C -0.351387 24 C 0.420950 25 C 0.090684 26 C -0.226570 27 C -0.392953 28 C -0.488311 29 C -0.516991 30 C 1.245667 31 C -1.464782 32 H 0.291053 33 H 0.334881 34 H 0.422213 35 H 0.269818 36 H 0.222571 37 H 0.303060 38 H 0.493276 39 H 0.362674 40 H 0.309535 41 H 0.311426 42 H 0.223352 43 H 0.281197 44 H 0.254542 45 H 0.267307 46 H 0.300901 47 H 0.332358 48 H 0.336031 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.095536 2 F -0.300124 3 F -0.340698 4 O -0.250982 5 N 0.463150 6 N -0.549550 7 N -0.375286 8 N -0.488525 9 N -0.125099 10 C 0.082624 11 C -0.044146 12 C -0.321972 13 C 0.245872 14 C -0.212906 15 C 2.101553 16 C 0.196775 17 C 0.311137 18 C -0.872405 19 C 0.193774 20 C -0.035438 21 C 0.372836 22 C 1.237497 23 C -0.351387 24 C 0.420950 25 C 0.345226 26 C 0.040737 27 C -0.092052 28 C -0.155953 29 C -0.180960 30 C 1.245667 31 C -1.464782 Electronic spatial extent (au): = 17584.8626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6709 Y= -3.3385 Z= 5.8680 Tot= 8.8169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -271.1525 YY= -190.6090 ZZ= -168.3523 XY= -0.1361 XZ= 29.2086 YZ= -5.0132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1146 YY= 19.4289 ZZ= 41.6856 XY= -0.1361 XZ= 29.2086 YZ= -5.0132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -707.5523 YYY= 17.2199 ZZZ= -28.5036 XYY= 13.3211 XXY= -116.2876 XXZ= 255.7634 XZZ= -29.8228 YZZ= 13.0196 YYZ= -35.4054 XYZ= 34.1300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28314.3730 YYYY= -2605.4808 ZZZZ= -2027.6547 XXXY= -103.8070 XXXZ= 2051.2870 YYYX= 555.7332 YYYZ= -45.7142 ZZZX= 138.7388 ZZZY= 49.1088 XXYY= -3937.8469 XXZZ= -3654.5904 YYZZ= -797.3022 XXYZ= 17.4682 YYXZ= 82.9625 ZZXY= 47.8971 N-N= 3.101867956156D+03 E-N=-1.041173293250D+04 KE= 1.789523220849D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\02-Jul-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dmso)\\Ravuconazole_Conformer3D_COMPOUND_C ID_467825_M06L_opt_dmso_UV\\0,1\S,0,0.762187,-1.455631,2.590381\F,0,-3 .561666,-1.047582,1.71891\F,0,-6.947796,-0.992666,-1.521984\O,0,-0.807 76,0.398528,-1.194513\N,0,-2.257175,1.996787,0.867204\N,0,1.600883,-1. 023178,0.196057\N,0,-2.03086,2.790811,-0.214904\N,0,-3.938694,3.410094 ,0.846407\N,0,8.794534,0.586768,-1.735846\C,0,-1.523915,-0.145691,-0.1 05719\C,0,-0.842179,-1.50084,0.250645\C,0,-1.428439,0.829435,1.090158\ C,0,-2.985915,-0.386746,-0.484977\C,0,-0.76011,-2.410688,-0.97028\C,0, 0.517466,-1.308913,0.858055\C,0,-3.939334,-0.824392,0.434778\C,0,-3.43 9294,-0.162855,-1.786855\C,0,2.690351,-0.894904,1.029995\C,0,-5.271853 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03\HF=-1795.6635891\RMSD=9.954e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 1 days 13 hours 30 minutes 3.6 seconds. Elapsed time: 0 days 9 hours 23 minutes 6.9 seconds. File lengths (MBytes): RWF= 4713 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 17:00:18 2023.