Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_dmso_UV.com Output=isavuconazole_2113413_B3LYP_6311Gdp_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-122888.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= 122890. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_6311Gdp_dmso_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dms o) ---------------------------------------------------------------------- 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=-5/1,2,3,8; 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; ------------------------------------------- isavuconazole_2113413_B3LYP_6311Gdp_dmso_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.10921 5.35225 7.70945 F -0.40294 7.46098 1.39956 F 2.90687 10.17849 4.78902 O 2.64967 5.9275 5.01952 H 1.7171 5.7267 4.86992 N 5.32894 6.02681 1.7146 N 4.9632 8.10019 2.53763 N 4.76857 7.16142 3.50572 N 1.84789 7.73951 8.74415 N 0.00296 9.11111 16.00561 C 5.29538 7.371 1.48799 C 4.99129 5.93393 2.99019 C 4.3727 7.53467 4.85002 C 2.84405 7.3301 5.10435 C 1.97086 8.11646 4.07241 C 1.14176 7.42403 3.18071 C 0.39841 8.15446 2.26853 C 0.40846 9.5447 2.22671 C 1.24765 10.25216 3.08905 C 1.99793 9.50917 3.95995 C 2.49249 7.84844 6.45511 C 2.14627 7.13348 7.57648 C 1.70783 5.51497 9.33062 C 1.60906 6.87352 9.726 C 1.26468 7.33632 11.08218 C 1.13139 6.43545 12.14944 C 0.80712 6.88801 13.42014 C 0.60987 8.25833 13.64098 C 0.74145 9.16829 12.58028 C 1.06705 8.70674 11.31506 C 0.27433 8.7294 14.94863 H 5.52656 7.81946 0.53365 H 4.89952 5.02959 3.5698 H 1.08738 6.3446 3.14498 H -0.26798 10.04292 1.53576 H 2.51425 8.92388 6.58524 H 1.55187 4.63806 9.94088 H 1.28484 5.37416 12.00457 H 0.70828 6.18663 14.23833 H 0.58856 10.22603 12.75192 H 1.16836 9.40564 10.49584 H 4.64697 8.5746 4.99821 H 4.91492 6.91185 5.56182 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109215 5.352250 7.709446 2 9 0 -0.402940 7.460978 1.399561 3 9 0 2.906874 10.178486 4.789020 4 8 0 2.649670 5.927500 5.019515 5 1 0 1.717096 5.726703 4.869924 6 7 0 5.328942 6.026806 1.714602 7 7 0 4.963200 8.100193 2.537631 8 7 0 4.768573 7.161424 3.505719 9 7 0 1.847885 7.739512 8.744152 10 7 0 0.002964 9.111115 16.005613 11 6 0 5.295377 7.371000 1.487986 12 6 0 4.991289 5.933931 2.990194 13 6 0 4.372697 7.534667 4.850019 14 6 0 2.844045 7.330097 5.104353 15 6 0 1.970860 8.116465 4.072410 16 6 0 1.141755 7.424032 3.180707 17 6 0 0.398406 8.154458 2.268530 18 6 0 0.408458 9.544704 2.226713 19 6 0 1.247654 10.252157 3.089051 20 6 0 1.997926 9.509169 3.959949 21 6 0 2.492486 7.848435 6.455106 22 6 0 2.146270 7.133478 7.576484 23 6 0 1.707829 5.514974 9.330618 24 6 0 1.609057 6.873517 9.725995 25 6 0 1.264681 7.336317 11.082184 26 6 0 1.131385 6.435446 12.149442 27 6 0 0.807118 6.888012 13.420135 28 6 0 0.609868 8.258332 13.640977 29 6 0 0.741452 9.168290 12.580278 30 6 0 1.067054 8.706735 11.315059 31 6 0 0.274327 8.729402 14.948629 32 1 0 5.526558 7.819460 0.533648 33 1 0 4.899521 5.029591 3.569800 34 1 0 1.087383 6.344603 3.144978 35 1 0 -0.267983 10.042919 1.535755 36 1 0 2.514247 8.923884 6.585244 37 1 0 1.551871 4.638060 9.940882 38 1 0 1.284844 5.374155 12.004567 39 1 0 0.708276 6.186630 14.238330 40 1 0 0.588558 10.226026 12.751920 41 1 0 1.168358 9.405645 10.495844 42 1 0 4.646972 8.574595 4.998210 43 1 0 4.914918 6.911850 5.561818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111421 0.000000 3 F 5.697166 5.461515 0.000000 4 O 2.803343 4.977354 4.264993 0.000000 5 H 2.890823 4.421050 4.608741 0.965604 0.000000 6 N 6.838115 5.916973 5.705691 4.255680 4.805367 7 N 6.514913 5.522613 3.690058 4.028990 4.648681 8 N 5.293072 5.591975 3.770338 2.881648 3.637443 9 N 2.614944 7.686795 4.765828 4.218906 4.367854 10 N 9.348355 14.704573 11.635460 11.740307 11.764186 11 C 7.275544 5.699713 4.948106 4.642753 5.190887 12 C 5.560220 5.827495 5.059329 3.098607 3.781094 13 C 4.250014 5.892181 3.023597 2.362316 3.212685 14 C 3.352367 4.928035 2.866479 1.418541 1.973789 15 C 4.570345 3.634379 2.375202 2.479790 2.532072 16 C 5.073237 2.357950 3.645454 2.809739 2.462803 17 C 6.354747 1.370466 4.091695 4.194693 3.794758 18 C 7.108418 2.384211 3.634443 5.089886 4.824544 19 C 6.789656 3.656435 2.376622 4.939129 4.885859 20 C 5.599204 4.063844 1.400546 3.791544 3.900509 21 C 2.819788 5.838848 2.894253 2.403252 2.759670 22 C 1.786568 6.690299 4.197684 2.871565 3.080369 23 C 1.678031 8.434687 6.619076 4.432026 4.465726 24 C 2.575050 8.586195 6.081190 4.912105 4.990820 25 C 4.003139 9.825970 7.097791 6.376434 6.433328 26 C 4.673653 10.907145 8.446213 7.307466 7.337353 27 C 6.055245 12.094905 9.472716 8.653785 8.676567 28 C 6.773213 12.309095 9.344537 9.160959 9.196003 29 C 6.337029 11.368068 8.149432 8.444475 8.499762 30 C 5.033797 10.100985 6.938312 7.061352 7.130421 31 C 8.196203 13.625154 10.594706 10.586794 10.614993 32 H 8.322105 6.003104 5.525933 5.654998 6.139619 33 H 5.002658 6.223960 5.654048 2.823073 3.507722 34 H 4.781556 2.552222 4.551053 2.475602 1.937467 35 H 8.109741 2.589050 4.547728 6.130739 5.804045 36 H 3.766225 6.127102 2.225894 3.383514 3.714800 37 H 2.408320 9.205668 7.685964 5.204582 5.189129 38 H 4.373572 10.939360 8.819110 7.138620 7.156414 39 H 6.729424 12.949624 10.490863 9.424580 9.433784 40 H 7.175837 11.726236 8.293650 9.083810 9.145675 41 H 5.007917 9.433614 6.015610 6.654469 6.744383 42 H 4.916759 6.300161 2.375746 3.316139 4.087924 43 H 3.862205 6.775363 3.911569 2.528712 3.479850 6 7 8 9 10 6 N 0.000000 7 N 2.260548 0.000000 8 N 2.193051 1.362483 0.000000 9 N 8.029053 6.953861 6.025428 0.000000 10 N 15.559949 14.387927 13.518864 7.616682 0.000000 11 C 1.363576 1.320537 2.095875 8.041949 15.549892 12 C 1.322789 2.213209 1.349855 6.800672 14.296119 13 C 3.608170 2.452683 1.450231 4.645526 12.084165 14 C 4.400420 3.416420 2.507566 3.795799 11.405316 15 C 4.604633 3.363021 3.010056 4.688538 12.135208 16 C 4.651262 3.933724 3.650809 5.616945 12.985427 17 C 5.398511 4.573041 4.649206 6.648823 13.776031 18 C 6.070340 4.788419 5.130934 6.914310 13.791683 19 C 6.033209 4.329006 4.703521 6.217220 13.026466 20 C 5.316399 3.577856 3.659879 5.103214 12.216233 21 C 5.816889 4.638364 3.788329 2.380568 9.950089 22 C 6.761345 5.853176 4.842353 1.348985 8.919362 23 C 8.448558 7.964011 6.782949 2.304805 7.771380 24 C 8.873381 8.026680 6.982640 1.330790 6.857112 25 C 10.294884 9.341945 8.349292 2.443171 5.383492 26 C 11.254881 10.480510 9.405856 3.716176 4.827276 27 C 12.578079 11.712015 10.680053 4.865497 3.503362 28 C 13.018748 11.927313 11.010063 5.077475 2.585938 29 C 12.205609 10.946175 10.128812 4.240456 3.504505 30 C 10.840410 9.622426 8.779238 2.855658 4.826708 31 C 14.421950 13.282105 12.393425 6.476998 1.156096 32 H 2.155763 2.100507 3.136998 8.997300 16.479083 33 H 2.149558 3.240066 2.136812 6.590150 13.974425 34 H 4.487515 4.298014 3.787940 5.820213 13.199450 35 H 6.891061 5.669499 6.127860 7.857708 14.502361 36 H 6.327616 4.801980 4.203775 2.551011 9.751151 37 H 9.157869 8.856165 7.624032 3.337483 7.693393 38 H 11.075381 10.515915 9.357410 4.067215 5.622851 39 H 13.349901 12.596526 11.516300 5.822039 3.489035 40 H 12.725057 11.313194 10.599837 4.881686 3.488906 41 H 10.287722 8.912810 8.176792 2.511211 5.639366 42 H 4.211697 2.525768 2.058973 4.750193 11.958996 43 H 3.969356 3.249646 2.076354 4.496550 11.748911 11 12 13 14 15 11 C 0.000000 12 C 2.101015 0.000000 13 C 3.490185 2.530605 0.000000 14 C 4.369074 3.321085 1.563110 0.000000 15 C 4.276374 3.880417 2.590750 1.563884 0.000000 16 C 4.485609 4.132264 3.638383 2.570414 1.400719 17 C 5.020297 5.152292 4.779458 3.834399 2.393332 18 C 5.399323 5.884125 5.161121 4.372343 2.808481 19 C 5.220013 5.715912 4.500184 3.892087 2.459919 20 C 4.642796 4.762665 3.214097 2.602678 1.397499 21 C 5.723323 4.681341 2.491977 1.488893 2.453808 22 C 6.858797 5.528752 3.542815 2.576234 3.643565 23 C 8.821690 7.152455 5.590747 4.737824 5.872452 24 C 9.038874 7.595613 5.643578 4.805542 5.799900 25 C 10.406553 9.018570 6.966993 6.182952 7.088318 26 C 11.483934 9.951995 8.062008 7.305264 8.292707 27 C 12.757505 11.278352 9.304752 8.573024 9.499650 28 C 13.055135 11.748994 9.589761 8.872830 9.665914 29 C 12.124662 10.976880 8.695491 7.980558 8.660346 30 C 10.781200 9.612047 7.355118 6.604975 7.322653 31 C 14.430700 13.155552 10.963848 10.269921 11.024793 32 H 1.079501 3.142666 4.477004 5.322283 5.025339 33 H 3.157982 1.078052 2.862151 3.445600 4.284678 34 H 4.637491 3.928497 3.888021 2.810020 2.186357 35 H 6.171905 6.830748 6.229894 5.457015 3.893361 36 H 6.010672 5.291497 2.897372 2.200446 2.694723 37 H 9.640241 7.862629 6.501098 5.684082 6.834751 38 H 11.431108 9.762684 8.086421 7.339603 8.420807 39 H 13.602040 12.038630 10.167869 9.449792 10.424218 40 H 12.537206 11.536785 9.165324 8.482860 9.038523 41 H 10.115017 9.110564 6.756011 6.015314 6.600492 42 H 3.767060 3.335234 1.085651 2.193305 2.868547 43 H 4.117241 2.752346 1.090212 2.161647 3.512394 16 17 18 19 20 16 C 0.000000 17 C 1.384975 0.000000 18 C 2.438253 1.390911 0.000000 19 C 2.831591 2.407243 1.395839 0.000000 20 C 2.384962 2.693437 2.351973 1.368723 0.000000 21 C 3.567391 4.691081 5.009971 4.319469 3.037834 22 C 4.518443 5.680828 6.119971 5.538116 4.329577 23 C 6.464236 7.652095 8.269979 7.849192 6.699391 24 C 6.585001 7.662915 8.050833 7.456195 6.351785 25 C 7.902920 8.893834 9.166758 8.508383 7.482324 26 C 9.023060 10.056077 10.423563 9.832166 8.790134 27 C 10.258908 11.230727 11.511283 10.873952 9.888559 28 C 10.506960 11.374887 11.488287 10.757567 9.859696 29 C 9.568417 10.367144 10.365755 9.566316 8.718085 30 C 8.235204 9.088002 9.150627 8.371867 7.457082 31 C 11.871833 12.693733 12.748720 11.996489 11.150333 32 H 5.137099 5.424019 5.660202 5.545910 5.200567 33 H 4.472756 5.631885 6.508439 6.390810 5.351457 34 H 1.081388 2.125659 3.397763 3.911239 3.392307 35 H 3.398794 2.132444 1.087756 2.180290 3.360945 36 H 3.965370 4.868554 4.880221 3.948662 2.738854 37 H 7.323237 8.518246 9.213629 8.863308 7.726463 38 H 9.059966 10.163969 10.666206 10.162810 9.073186 39 H 11.135084 12.134434 12.475796 11.879641 10.878767 40 H 9.988259 10.687798 10.548773 9.685356 8.933026 41 H 7.578834 8.357451 8.305138 7.455431 6.589144 42 H 4.112622 5.067345 5.156288 4.244345 2.994805 43 H 4.490966 5.726142 6.193789 5.542658 4.221480 21 22 23 24 25 21 C 0.000000 22 C 1.374233 0.000000 23 C 3.785406 2.426679 0.000000 24 C 3.525568 2.230824 1.418350 0.000000 25 C 4.814522 3.620535 2.565473 1.473780 0.000000 26 C 6.022840 4.735946 3.020815 2.508620 1.402988 27 C 7.230111 6.000153 4.406888 3.780210 2.424120 28 C 7.439691 6.356406 5.225967 4.271203 2.797555 29 C 6.505833 5.581391 4.984064 3.763729 2.423671 30 C 5.136894 4.197236 3.812602 2.485876 1.404042 31 C 8.822486 7.771722 6.629444 5.701028 4.227397 32 H 6.653578 7.842095 9.863064 10.036975 11.387214 33 H 4.697307 5.297192 6.603750 7.219831 8.658462 34 H 3.897791 4.624047 6.271792 6.622815 8.000886 35 H 6.052765 7.126280 9.228543 8.980447 10.040372 36 H 1.083513 2.079307 4.450624 3.858457 4.929934 37 H 4.831345 3.488667 1.079687 2.246489 2.943746 38 H 6.194916 4.842023 2.710858 2.746833 2.168243 39 H 8.156199 6.880737 5.053302 4.652353 3.404794 40 H 6.994837 6.226994 5.928919 4.630006 3.405228 41 H 4.528331 3.826450 4.097085 2.683012 2.152949 42 H 2.700308 3.870120 6.063794 5.871503 7.070217 43 H 2.746513 3.431240 5.142036 5.317006 6.631655 26 27 28 29 30 26 C 0.000000 27 C 1.387309 0.000000 28 C 2.412378 1.401947 0.000000 29 C 2.793941 2.430913 1.403717 0.000000 30 C 2.420555 2.794041 2.412463 1.385579 0.000000 31 C 3.719171 2.451709 1.429842 2.453551 3.719108 32 H 12.496388 13.755081 14.006017 13.032186 11.700994 33 H 9.475523 10.827308 11.412909 10.752073 9.391391 34 H 9.005030 10.293332 10.679718 9.854834 8.504722 35 H 11.297010 12.342924 12.267509 11.124991 9.960045 36 H 6.250194 7.333130 7.338459 6.256434 4.951027 37 H 2.878392 4.209768 5.261601 5.305297 4.321750 38 H 1.082071 2.126927 3.384067 3.875846 3.410124 39 H 2.145783 1.082197 2.158347 3.411823 3.876231 40 H 3.876356 3.411249 2.159328 1.082425 2.145174 41 H 3.399682 3.875622 3.394127 2.140900 1.081596 42 H 8.250784 9.408393 9.544404 8.549463 7.261946 43 H 7.611759 8.867228 9.253069 8.471607 7.150346 31 32 33 34 35 31 C 0.000000 32 H 15.368982 0.000000 33 H 12.828046 4.170703 0.000000 34 H 12.069569 5.357287 4.054889 0.000000 35 H 13.487943 6.286867 7.481570 4.254898 0.000000 36 H 8.660328 6.849495 5.472472 4.530349 5.872851 37 H 6.591565 10.696518 7.207686 7.022275 10.157289 38 H 4.576716 12.472114 9.183132 8.914767 11.567396 39 H 2.675542 14.618491 11.520538 11.100952 13.310877 40 H 2.676594 13.396327 11.397310 10.373409 11.250313 41 H 4.591720 10.988869 9.002306 7.963151 9.096834 42 H 10.869905 4.612615 3.830299 4.591079 6.188809 43 H 10.627831 5.145906 2.740670 4.562117 7.271536 36 37 38 39 40 36 H 0.000000 37 H 5.527636 0.000000 38 H 6.594018 2.207246 0.000000 39 H 8.326092 4.645189 2.445863 0.000000 40 H 6.590277 6.328923 4.958226 4.305864 0.000000 41 H 4.163689 4.815073 4.306127 4.957815 2.469630 42 H 2.681268 7.036048 8.404508 10.324511 8.906064 43 H 3.295285 5.971299 7.553208 9.669728 9.022124 41 42 43 41 H 0.000000 42 H 6.558611 0.000000 43 H 6.678348 1.775998 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3068421 0.0580135 0.0547724 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.5653425592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. 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= 987 RedAO= T EigKep= 1.36D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.90D-07 NBFU= 980 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 952 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2149 1828. Error on total polarization charges = 0.02643 SCF Done: E(RB3LYP) = -1755.17901885 A.U. after 20 cycles NFock= 20 Conv=0.21D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.13157216D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31308050D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 952 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2149 1828. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 5 New state 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** 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 0.2694 -1.2595 2.2033 6.5135 0.1247 2 -0.1121 0.4061 -0.9545 1.0886 0.0363 3 0.2681 -0.3860 1.1245 1.4853 0.0677 4 0.5365 0.1219 -1.7873 3.4971 0.2042 5 0.0734 0.1828 -0.1526 0.0621 0.0040 6 -0.0384 0.2131 0.2277 0.0987 0.0064 7 -0.1202 -0.0452 0.5218 0.2887 0.0194 8 -0.0464 0.0747 -0.0103 0.0078 0.0006 9 0.1366 0.0527 -0.4221 0.1996 0.0154 10 0.3121 0.0763 -0.6575 0.5355 0.0424 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0078 0.0364 -0.0634 0.0054 0.1254 2 0.0057 -0.0204 0.0475 0.0027 0.0360 3 -0.0182 0.0264 -0.0768 0.0069 0.0676 4 -0.0471 -0.0108 0.1563 0.0268 0.2037 5 -0.0072 -0.0177 0.0147 0.0006 0.0041 6 0.0039 -0.0207 -0.0221 0.0009 0.0064 7 0.0121 0.0047 -0.0526 0.0029 0.0194 8 0.0051 -0.0084 0.0011 0.0001 0.0006 9 -0.0154 -0.0062 0.0490 0.0027 0.0154 10 -0.0379 -0.0091 0.0780 0.0076 0.0427 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.2705 0.3484 0.2730 2 0.7587 -0.1534 -0.1718 3 -1.5251 0.2527 0.3682 4 2.0366 -1.3256 0.5532 5 0.7467 -0.1933 0.0779 6 0.0422 0.1515 -0.1283 7 -0.8536 0.3571 -0.1396 8 0.0535 0.0792 -0.1782 9 0.8789 -0.2762 -0.3137 10 1.1889 -0.8025 0.8505 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0545 1.1852 -1.5711 -0.0128 -0.2115 -0.6311 2 0.0425 -0.6192 1.1644 0.0043 0.1436 0.5219 3 -0.1332 0.7749 -1.9781 -0.2086 -0.2693 -0.8807 4 -0.4467 -0.2075 5.1290 -0.7222 -0.1644 2.1954 5 -0.1979 -0.4634 -0.3087 -0.1076 0.1691 -0.1664 6 0.0609 -0.4558 -0.6456 -0.0410 -0.0245 -0.6646 7 0.0834 0.1336 -2.0330 0.1854 0.0829 -0.6573 8 0.0437 -0.2439 0.0797 0.0238 0.0014 -0.0280 9 -0.2517 -0.1660 1.1165 -0.1735 0.1420 0.6006 10 -0.5007 -0.2328 1.7040 -0.5508 0.0360 0.8884 <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 47.8563 -40.7921 122.6673 43.2438 86.95 2 -13.4275 -7.1374 11.0367 -3.1761 90.94 3 7.8897 -2.3713 58.4752 21.3312 87.32 4 -56.0946 0.6430 95.0567 13.2017 89.31 5 22.0598 -5.4102 -22.8043 -2.0516 92.55 6 0.4287 -1.7784 0.4552 -0.2982 91.13 7 -3.9523 -4.1297 -1.0998 -3.0606 91.48 8 -2.5623 -0.2629 -0.8374 -1.2209 107.02 9 -65.0789 -90.5042 -10.5521 -55.3784 122.69 10 92.1888 91.0036 -13.1722 56.6734 78.66 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) 1 242.0143 310.3478 -425.3866 42.3252 2 60.1308 44.0654 -115.9321 -3.9120 3 289.1318 68.9808 -292.7520 21.7869 4 -772.7075 114.2889 699.2240 13.6018 5 -38.7623 24.9944 8.4016 -1.7888 6 1.1443 -22.8263 20.6635 -0.3395 7 -72.5806 11.4127 51.4944 -3.2245 8 1.7569 -4.1808 -1.3005 -1.2415 9 -84.8861 10.2887 -93.6498 -56.0824 10 -262.3942 43.3108 395.4423 58.7863 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0021 -0.0458 -0.1396 0.1875 0.1250 2 -0.0006 -0.0083 -0.0453 0.0542 0.0361 3 -0.0049 -0.0102 -0.0864 0.1015 0.0677 4 -0.0253 -0.0013 -0.2794 0.3060 0.2040 5 -0.0005 -0.0032 -0.0022 0.0060 0.0040 6 -0.0001 -0.0044 -0.0050 0.0096 0.0064 7 -0.0015 -0.0002 -0.0274 0.0291 0.0194 8 -0.0002 -0.0006 -0.0000 0.0009 0.0006 9 -0.0021 -0.0003 -0.0207 0.0231 0.0154 10 -0.0118 -0.0007 -0.0513 0.0638 0.0425 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.7813 eV 1586.94 nm f=0.1247 =0.000 107 ->109 0.10370 108 ->109 0.76879 108 <-109 -0.32695 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.15030749 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 1.3592 eV 912.17 nm f=0.0363 =0.000 107 ->109 0.69776 108 ->109 -0.11738 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8610 eV 666.22 nm f=0.0677 =0.000 106 ->109 0.69836 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3835 eV 520.18 nm f=0.2042 =0.000 105 ->109 0.67988 108 ->110 -0.13213 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6074 eV 475.50 nm f=0.0040 =0.000 104 ->109 0.60674 108 ->110 0.35473 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6301 eV 471.41 nm f=0.0064 =0.000 104 ->109 -0.34253 105 ->109 0.15484 108 ->110 0.59402 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7433 eV 451.96 nm f=0.0194 =0.000 103 ->109 0.70088 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.0794 eV 402.62 nm f=0.0006 =0.000 102 ->109 0.70401 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1507 eV 393.51 nm f=0.0154 =0.000 99 ->109 -0.15004 100 ->109 0.57920 101 ->109 0.36956 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2356 eV 383.19 nm f=0.0424 =0.000 98 ->109 0.12652 99 ->109 0.17861 100 ->109 -0.32664 101 ->109 0.58430 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94194 -24.69291 -24.68111 -19.17013 -14.41671 Alpha occ. eigenvalues -- -14.36628 -14.35301 -14.33353 -14.32137 -10.29681 Alpha occ. eigenvalues -- -10.28476 -10.26985 -10.26890 -10.25996 -10.25677 Alpha occ. eigenvalues -- -10.25033 -10.24971 -10.24492 -10.23925 -10.23411 Alpha occ. eigenvalues -- -10.23090 -10.22767 -10.21573 -10.21349 -10.21285 Alpha occ. eigenvalues -- -10.21058 -10.20625 -10.19187 -10.18008 -10.14781 Alpha occ. eigenvalues -- -8.02580 -5.98804 -5.98441 -5.98331 -1.22568 Alpha occ. eigenvalues -- -1.20923 -1.09675 -1.07991 -1.01904 -0.93572 Alpha occ. eigenvalues -- -0.92377 -0.90110 -0.87769 -0.86255 -0.85822 Alpha occ. eigenvalues -- -0.85201 -0.82022 -0.78765 -0.78611 -0.75669 Alpha occ. eigenvalues -- -0.74607 -0.73408 -0.68608 -0.67707 -0.64776 Alpha occ. eigenvalues -- -0.64536 -0.62945 -0.61973 -0.61741 -0.60773 Alpha occ. eigenvalues -- -0.59620 -0.58167 -0.56519 -0.56030 -0.54403 Alpha occ. eigenvalues -- -0.53425 -0.52763 -0.51764 -0.50851 -0.50421 Alpha occ. eigenvalues -- -0.49498 -0.48397 -0.47505 -0.47305 -0.46942 Alpha occ. eigenvalues -- -0.46860 -0.45717 -0.45471 -0.44927 -0.44560 Alpha occ. eigenvalues -- -0.44057 -0.43714 -0.43196 -0.42507 -0.42417 Alpha occ. eigenvalues -- -0.41964 -0.40548 -0.39750 -0.39119 -0.38965 Alpha occ. eigenvalues -- -0.38714 -0.37996 -0.37063 -0.35942 -0.35846 Alpha occ. eigenvalues -- -0.35052 -0.34134 -0.33795 -0.33074 -0.32791 Alpha occ. eigenvalues -- -0.30852 -0.30161 -0.29158 -0.28548 -0.27384 Alpha occ. eigenvalues -- -0.26320 -0.24512 -0.20251 Alpha virt. eigenvalues -- -0.17120 -0.09379 -0.04752 -0.03636 -0.02301 Alpha virt. eigenvalues -- -0.02085 -0.01819 -0.01180 -0.00581 -0.00408 Alpha virt. eigenvalues -- 0.00170 0.00518 0.00726 0.00884 0.01154 Alpha virt. eigenvalues -- 0.01301 0.01964 0.02144 0.02579 0.02851 Alpha virt. eigenvalues -- 0.03094 0.03403 0.03798 0.03996 0.04530 Alpha virt. eigenvalues -- 0.04655 0.04950 0.05150 0.05722 0.05844 Alpha virt. eigenvalues -- 0.06173 0.06365 0.06598 0.07040 0.07343 Alpha virt. eigenvalues -- 0.07508 0.07754 0.08090 0.08334 0.08466 Alpha virt. eigenvalues -- 0.08770 0.09207 0.09688 0.09775 0.10104 Alpha virt. eigenvalues -- 0.10363 0.10424 0.10563 0.10672 0.11096 Alpha virt. eigenvalues -- 0.11406 0.11422 0.11874 0.12117 0.12270 Alpha virt. eigenvalues -- 0.12419 0.12484 0.12566 0.12816 0.12947 Alpha virt. eigenvalues -- 0.12999 0.13321 0.13446 0.13619 0.13846 Alpha virt. eigenvalues -- 0.13946 0.14211 0.14368 0.14682 0.14906 Alpha virt. eigenvalues -- 0.15181 0.15471 0.15526 0.15913 0.15935 Alpha virt. eigenvalues -- 0.16306 0.16556 0.16766 0.17158 0.17426 Alpha virt. eigenvalues -- 0.17628 0.18092 0.18249 0.18370 0.18555 Alpha virt. eigenvalues -- 0.18596 0.18786 0.19119 0.19402 0.19546 Alpha virt. eigenvalues -- 0.19829 0.20138 0.20332 0.20444 0.20687 Alpha virt. eigenvalues -- 0.20952 0.21367 0.21575 0.21967 0.22124 Alpha virt. eigenvalues -- 0.22298 0.22620 0.22636 0.22974 0.23093 Alpha virt. eigenvalues -- 0.23470 0.23629 0.23703 0.23950 0.24290 Alpha virt. eigenvalues -- 0.24590 0.24713 0.24846 0.25204 0.25424 Alpha virt. eigenvalues -- 0.25522 0.25726 0.25970 0.26336 0.26418 Alpha virt. eigenvalues -- 0.26800 0.26942 0.27114 0.27463 0.27803 Alpha virt. eigenvalues -- 0.27929 0.28230 0.28449 0.28602 0.28696 Alpha virt. eigenvalues -- 0.29085 0.29411 0.29680 0.29996 0.30006 Alpha virt. eigenvalues -- 0.30405 0.30518 0.30917 0.31272 0.31730 Alpha virt. eigenvalues -- 0.31868 0.32204 0.32303 0.32748 0.33184 Alpha virt. eigenvalues -- 0.33398 0.33751 0.33877 0.34089 0.34631 Alpha virt. eigenvalues -- 0.34744 0.35155 0.35493 0.35636 0.35838 Alpha virt. eigenvalues -- 0.36538 0.36635 0.36855 0.37447 0.37741 Alpha virt. eigenvalues -- 0.37780 0.37923 0.38750 0.38975 0.39275 Alpha virt. eigenvalues -- 0.39606 0.40062 0.40488 0.40671 0.40821 Alpha virt. eigenvalues -- 0.40902 0.41669 0.42043 0.42322 0.42638 Alpha virt. eigenvalues -- 0.43189 0.43382 0.43533 0.43762 0.44276 Alpha virt. eigenvalues -- 0.44491 0.44712 0.45321 0.45859 0.46061 Alpha virt. eigenvalues -- 0.46395 0.46479 0.47148 0.47390 0.47677 Alpha virt. eigenvalues -- 0.47772 0.48258 0.48864 0.49398 0.49843 Alpha virt. eigenvalues -- 0.50254 0.50384 0.50564 0.51266 0.51588 Alpha virt. eigenvalues -- 0.51911 0.52395 0.52572 0.52951 0.53411 Alpha virt. eigenvalues -- 0.53994 0.54259 0.54451 0.55088 0.55636 Alpha virt. eigenvalues -- 0.55878 0.56063 0.56683 0.56890 0.57243 Alpha virt. eigenvalues -- 0.57471 0.57700 0.57801 0.58194 0.58848 Alpha virt. eigenvalues -- 0.59052 0.59575 0.59818 0.60152 0.60558 Alpha virt. eigenvalues -- 0.60882 0.61132 0.61693 0.61815 0.62388 Alpha virt. eigenvalues -- 0.62847 0.63354 0.63504 0.64059 0.64139 Alpha virt. eigenvalues -- 0.64631 0.65018 0.65541 0.65767 0.65929 Alpha virt. eigenvalues -- 0.66104 0.66700 0.66930 0.67275 0.67445 Alpha virt. eigenvalues -- 0.67940 0.68521 0.68777 0.69028 0.69291 Alpha virt. eigenvalues -- 0.69530 0.69846 0.70067 0.70484 0.71641 Alpha virt. eigenvalues -- 0.71737 0.72163 0.72342 0.72529 0.72936 Alpha virt. eigenvalues -- 0.73190 0.73471 0.73766 0.74363 0.74513 Alpha virt. eigenvalues -- 0.74703 0.75020 0.75409 0.75637 0.75818 Alpha virt. eigenvalues -- 0.75971 0.76444 0.77008 0.77265 0.77558 Alpha virt. eigenvalues -- 0.77716 0.78106 0.78401 0.78798 0.79344 Alpha virt. eigenvalues -- 0.79716 0.79993 0.80588 0.80693 0.81046 Alpha virt. eigenvalues -- 0.81794 0.82167 0.82309 0.82777 0.83005 Alpha virt. eigenvalues -- 0.83343 0.83882 0.84258 0.84846 0.85162 Alpha virt. eigenvalues -- 0.85524 0.85723 0.86044 0.86777 0.87122 Alpha virt. eigenvalues -- 0.87237 0.87517 0.87849 0.88301 0.88445 Alpha virt. eigenvalues -- 0.88709 0.88992 0.89348 0.89660 0.89791 Alpha virt. eigenvalues -- 0.90251 0.90428 0.90809 0.91331 0.91514 Alpha virt. eigenvalues -- 0.92077 0.92772 0.93154 0.93363 0.93582 Alpha virt. eigenvalues -- 0.94271 0.94498 0.94805 0.95031 0.95325 Alpha virt. eigenvalues -- 0.95698 0.95857 0.96703 0.97187 0.97265 Alpha virt. eigenvalues -- 0.98041 0.98480 0.98890 0.99154 0.99799 Alpha virt. eigenvalues -- 1.00012 1.00436 1.00783 1.01409 1.01898 Alpha virt. eigenvalues -- 1.02389 1.03470 1.03611 1.04203 1.04462 Alpha virt. eigenvalues -- 1.04579 1.05164 1.05321 1.06064 1.07616 Alpha virt. eigenvalues -- 1.07778 1.08344 1.08810 1.08944 1.09585 Alpha virt. eigenvalues -- 1.09864 1.10237 1.10638 1.11317 1.11521 Alpha virt. eigenvalues -- 1.11966 1.12364 1.13308 1.14293 1.14922 Alpha virt. eigenvalues -- 1.15541 1.16427 1.16874 1.17529 1.18020 Alpha virt. eigenvalues -- 1.18355 1.18746 1.19862 1.20407 1.20761 Alpha virt. eigenvalues -- 1.21250 1.22087 1.22611 1.23168 1.23637 Alpha virt. eigenvalues -- 1.24128 1.24762 1.25018 1.26081 1.26467 Alpha virt. eigenvalues -- 1.26827 1.27716 1.28523 1.28682 1.29586 Alpha virt. eigenvalues -- 1.29772 1.30641 1.30934 1.31212 1.31310 Alpha virt. eigenvalues -- 1.32026 1.32521 1.33873 1.34528 1.35051 Alpha virt. eigenvalues -- 1.35296 1.36147 1.37473 1.39004 1.39141 Alpha virt. eigenvalues -- 1.39775 1.40024 1.40531 1.41196 1.41581 Alpha virt. eigenvalues -- 1.42215 1.42283 1.42471 1.43562 1.43861 Alpha virt. eigenvalues -- 1.44558 1.45072 1.45477 1.46197 1.47129 Alpha virt. eigenvalues -- 1.47803 1.48033 1.48876 1.49009 1.50190 Alpha virt. eigenvalues -- 1.50918 1.51466 1.52111 1.53068 1.53519 Alpha virt. eigenvalues -- 1.53950 1.54421 1.54645 1.55673 1.56257 Alpha virt. eigenvalues -- 1.57320 1.57961 1.58370 1.60209 1.60919 Alpha virt. eigenvalues -- 1.61682 1.62630 1.62993 1.63340 1.65823 Alpha virt. eigenvalues -- 1.66421 1.66634 1.67938 1.68135 1.68915 Alpha virt. eigenvalues -- 1.69726 1.69950 1.71867 1.72220 1.73052 Alpha virt. eigenvalues -- 1.73146 1.74006 1.75496 1.75979 1.76902 Alpha virt. eigenvalues -- 1.77958 1.79251 1.79593 1.79784 1.80708 Alpha virt. eigenvalues -- 1.81891 1.83101 1.83728 1.84595 1.85719 Alpha virt. eigenvalues -- 1.86178 1.86387 1.87277 1.88300 1.89950 Alpha virt. eigenvalues -- 1.90105 1.94402 1.95462 1.95668 1.96095 Alpha virt. eigenvalues -- 1.96445 1.97170 1.98163 1.98854 1.99879 Alpha virt. eigenvalues -- 2.01493 2.02192 2.02977 2.03425 2.03640 Alpha virt. eigenvalues -- 2.04337 2.04734 2.05856 2.07317 2.07723 Alpha virt. eigenvalues -- 2.08541 2.09330 2.10623 2.11418 2.12264 Alpha virt. eigenvalues -- 2.12955 2.13717 2.14685 2.16026 2.18233 Alpha virt. eigenvalues -- 2.19285 2.21299 2.21971 2.23007 2.24223 Alpha virt. eigenvalues -- 2.24752 2.26656 2.28167 2.28472 2.29448 Alpha virt. eigenvalues -- 2.30145 2.31880 2.33484 2.34370 2.36620 Alpha virt. eigenvalues -- 2.38349 2.39987 2.41885 2.43039 2.43332 Alpha virt. eigenvalues -- 2.44482 2.44919 2.46103 2.48193 2.49050 Alpha virt. eigenvalues -- 2.50867 2.51267 2.53439 2.54161 2.54754 Alpha virt. eigenvalues -- 2.56875 2.57884 2.58561 2.61333 2.62501 Alpha virt. eigenvalues -- 2.63044 2.64162 2.66355 2.68263 2.70131 Alpha virt. eigenvalues -- 2.70820 2.72487 2.73515 2.75043 2.76436 Alpha virt. eigenvalues -- 2.78241 2.79786 2.80064 2.81280 2.82600 Alpha virt. eigenvalues -- 2.83092 2.84859 2.85498 2.87016 2.87967 Alpha virt. eigenvalues -- 2.88205 2.88540 2.89312 2.89540 2.90535 Alpha virt. eigenvalues -- 2.91881 2.92205 2.93001 2.93532 2.94667 Alpha virt. eigenvalues -- 2.95602 2.96237 2.97183 2.98369 2.99652 Alpha virt. eigenvalues -- 3.01185 3.02314 3.03081 3.05127 3.05476 Alpha virt. eigenvalues -- 3.06279 3.07253 3.10652 3.10890 3.11843 Alpha virt. eigenvalues -- 3.12363 3.12591 3.13077 3.13929 3.14247 Alpha virt. eigenvalues -- 3.14997 3.15725 3.18988 3.20049 3.21133 Alpha virt. eigenvalues -- 3.21725 3.22769 3.23494 3.23983 3.24163 Alpha virt. eigenvalues -- 3.25674 3.26174 3.27022 3.27780 3.28649 Alpha virt. eigenvalues -- 3.30270 3.31035 3.31405 3.31647 3.32488 Alpha virt. eigenvalues -- 3.34197 3.34581 3.35273 3.36404 3.37816 Alpha virt. eigenvalues -- 3.38081 3.38804 3.39042 3.39732 3.40363 Alpha virt. eigenvalues -- 3.40580 3.40849 3.41483 3.42080 3.42214 Alpha virt. eigenvalues -- 3.43011 3.43185 3.44057 3.44786 3.45329 Alpha virt. eigenvalues -- 3.45737 3.45890 3.46670 3.46819 3.47733 Alpha virt. eigenvalues -- 3.48060 3.48764 3.50661 3.51265 3.51456 Alpha virt. eigenvalues -- 3.52020 3.52529 3.53070 3.53996 3.54800 Alpha virt. eigenvalues -- 3.55230 3.56222 3.57162 3.57925 3.58672 Alpha virt. eigenvalues -- 3.58747 3.59386 3.59714 3.59817 3.60349 Alpha virt. eigenvalues -- 3.61401 3.62081 3.62607 3.63171 3.63490 Alpha virt. eigenvalues -- 3.63978 3.64365 3.64888 3.65402 3.66082 Alpha virt. eigenvalues -- 3.67005 3.67896 3.69271 3.69376 3.69777 Alpha virt. eigenvalues -- 3.70674 3.70951 3.71969 3.73050 3.73945 Alpha virt. eigenvalues -- 3.75124 3.75565 3.76011 3.76647 3.77956 Alpha virt. eigenvalues -- 3.79560 3.80688 3.81715 3.81934 3.82303 Alpha virt. eigenvalues -- 3.83730 3.85083 3.86008 3.86475 3.86905 Alpha virt. eigenvalues -- 3.87961 3.89504 3.90198 3.91408 3.91809 Alpha virt. eigenvalues -- 3.92827 3.93781 3.96069 3.96784 3.97713 Alpha virt. eigenvalues -- 3.98155 3.98746 3.99541 4.00055 4.00493 Alpha virt. eigenvalues -- 4.00967 4.02518 4.05180 4.05519 4.06022 Alpha virt. eigenvalues -- 4.06421 4.06779 4.07990 4.10317 4.10980 Alpha virt. eigenvalues -- 4.11592 4.12441 4.13020 4.14076 4.16485 Alpha virt. eigenvalues -- 4.18846 4.19299 4.22835 4.24198 4.26594 Alpha virt. eigenvalues -- 4.30669 4.38564 4.38995 4.42344 4.48366 Alpha virt. eigenvalues -- 4.51004 4.52340 4.53392 4.60819 4.61102 Alpha virt. eigenvalues -- 4.62882 4.65798 4.71018 4.76048 4.76945 Alpha virt. eigenvalues -- 4.78839 4.80330 4.81220 4.84293 4.85289 Alpha virt. eigenvalues -- 4.94042 4.96767 4.97680 4.98694 5.00421 Alpha virt. eigenvalues -- 5.01882 5.03768 5.05515 5.09274 5.10939 Alpha virt. eigenvalues -- 5.10957 5.11313 5.14786 5.15467 5.17988 Alpha virt. eigenvalues -- 5.21110 5.23946 5.25584 5.27341 5.29895 Alpha virt. eigenvalues -- 5.30971 5.35382 5.39133 5.45350 5.51631 Alpha virt. eigenvalues -- 5.53710 5.55840 5.58478 5.63673 5.75320 Alpha virt. eigenvalues -- 5.77127 5.87349 5.93012 6.36186 6.46202 Alpha virt. eigenvalues -- 6.50141 6.59773 6.73645 6.77806 6.95074 Alpha virt. eigenvalues -- 6.99827 7.12183 7.18839 7.40837 8.16143 Alpha virt. eigenvalues -- 8.24327 8.25364 8.26855 8.28927 8.31932 Alpha virt. eigenvalues -- 8.32873 8.33885 8.34186 8.36473 8.39042 Alpha virt. eigenvalues -- 8.41433 8.42081 8.44383 8.47725 8.49770 Alpha virt. eigenvalues -- 8.50671 8.51605 8.52136 8.54883 8.55219 Alpha virt. eigenvalues -- 8.55697 8.57681 8.63697 8.65554 8.65715 Alpha virt. eigenvalues -- 8.68384 8.70326 8.73432 8.73891 8.74825 Alpha virt. eigenvalues -- 8.75183 8.75944 8.76663 8.78684 8.82898 Alpha virt. eigenvalues -- 8.83696 8.87367 8.91253 8.96368 9.08141 Alpha virt. eigenvalues -- 9.14749 9.19134 9.21064 9.24819 9.27162 Alpha virt. eigenvalues -- 9.48909 9.56112 9.73978 9.76552 17.27490 Alpha virt. eigenvalues -- 17.69223 17.79590 23.68389 23.69460 23.81080 Alpha virt. eigenvalues -- 23.89592 23.91394 23.95556 24.01998 24.02911 Alpha virt. eigenvalues -- 24.03943 24.04309 24.05138 24.07917 24.08153 Alpha virt. eigenvalues -- 24.10378 24.14977 24.16528 24.18045 24.18705 Alpha virt. eigenvalues -- 24.20119 24.23366 24.25634 35.59608 35.60377 Alpha virt. eigenvalues -- 35.71282 35.72128 35.87927 50.08826 66.86374 Alpha virt. eigenvalues -- 66.90545 189.37672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.107617 -0.000100 -0.002410 -0.016460 -0.025547 0.000924 2 F -0.000100 9.377456 0.000190 0.000885 0.001974 0.000228 3 F -0.002410 0.000190 9.298963 -0.005081 -0.000727 0.000021 4 O -0.016460 0.000885 -0.005081 8.381503 0.086800 -0.002359 5 H -0.025547 0.001974 -0.000727 0.086800 0.567780 -0.001148 6 N 0.000924 0.000228 0.000021 -0.002359 -0.001148 7.005604 7 N 0.003633 -0.000169 -0.009115 0.000594 0.000952 -0.010395 8 N 0.012234 0.000290 -0.002961 0.020378 -0.036247 0.029048 9 N -0.078464 -0.000010 -0.002125 0.006565 0.007096 -0.000022 10 N 0.000013 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.001045 -0.001618 0.001357 0.003925 -0.004154 0.240837 12 C -0.004506 -0.000841 -0.000286 -0.000063 0.020466 0.203507 13 C -0.133335 -0.000139 0.064364 -0.153940 0.088500 -0.025043 14 C -0.714497 0.013862 -0.218155 0.381773 -0.056747 0.033813 15 C -0.095920 -0.021453 -0.068812 -0.190005 0.175809 -0.024998 16 C -0.030167 -0.074689 0.011846 0.015572 -0.024636 0.000236 17 C -0.034172 0.361118 0.000626 0.167769 -0.104848 -0.003653 18 C -0.014510 -0.267072 0.040251 0.026560 0.032131 -0.003498 19 C 0.047393 -0.016001 -0.078896 0.011972 -0.036326 0.006807 20 C 0.136719 0.000237 0.217127 0.022645 -0.009729 0.004411 21 C -0.074980 0.006794 -0.005192 -0.011815 -0.092345 0.023058 22 C 0.058446 -0.000451 0.085192 -0.258318 0.017420 0.013216 23 C -2.255322 -0.000018 0.000039 0.067873 0.021127 -0.000236 24 C 1.531224 -0.000090 0.004441 -0.076128 0.064073 0.000727 25 C 0.279643 -0.000001 -0.000816 -0.005346 0.000892 0.000009 26 C -0.273113 -0.000000 0.000023 -0.001602 0.002040 0.000000 27 C -0.100415 0.000000 -0.000002 0.000003 -0.000228 -0.000000 28 C -0.013375 -0.000000 -0.000009 -0.000036 0.000001 0.000000 29 C 0.005345 0.000000 0.000031 0.000236 0.000339 0.000000 30 C 0.270288 0.000000 0.000400 -0.000672 -0.001258 0.000005 31 C -0.007543 0.000000 -0.000000 0.000001 0.000003 -0.000000 32 H 0.000055 -0.000027 0.000277 -0.000459 -0.000359 -0.015692 33 H -0.001593 -0.000000 0.000128 -0.002335 -0.001363 -0.001103 34 H 0.027728 -0.021241 -0.003426 0.009475 -0.032412 -0.000573 35 H -0.000119 -0.009971 -0.003022 -0.000378 0.000419 -0.000023 36 H 0.060594 -0.000178 0.023561 0.015991 -0.000532 -0.000856 37 H -0.176874 0.000001 -0.000025 0.002661 0.001453 -0.000002 38 H 0.001707 -0.000000 0.000005 -0.000273 -0.000141 0.000000 39 H -0.000055 0.000000 -0.000000 0.000004 0.000008 -0.000000 40 H -0.000645 -0.000000 0.000004 0.000003 0.000005 -0.000000 41 H 0.009767 0.000001 -0.000082 -0.000227 -0.000368 0.000003 42 H 0.010179 0.000100 -0.021990 0.007734 -0.004221 0.003757 43 H -0.028356 -0.000087 0.002942 -0.000854 -0.000391 -0.001017 7 8 9 10 11 12 1 S 0.003633 0.012234 -0.078464 0.000013 -0.001045 -0.004506 2 F -0.000169 0.000290 -0.000010 0.000000 -0.001618 -0.000841 3 F -0.009115 -0.002961 -0.002125 0.000000 0.001357 -0.000286 4 O 0.000594 0.020378 0.006565 0.000000 0.003925 -0.000063 5 H 0.000952 -0.036247 0.007096 0.000000 -0.004154 0.020466 6 N -0.010395 0.029048 -0.000022 -0.000000 0.240837 0.203507 7 N 7.108492 0.080347 0.000205 0.000000 0.282780 -0.136410 8 N 0.080347 6.507297 -0.000912 0.000000 -0.089575 0.393840 9 N 0.000205 -0.000912 7.217348 0.000010 -0.000062 0.001328 10 N 0.000000 0.000000 0.000010 6.954004 -0.000000 0.000000 11 C 0.282780 -0.089575 -0.000062 -0.000000 4.995980 -0.146539 12 C -0.136410 0.393840 0.001328 0.000000 -0.146539 5.302856 13 C -0.096703 -0.123140 -0.012763 -0.000000 -0.023094 -0.113464 14 C 0.003331 -0.152881 0.066978 0.000000 0.076483 -0.165428 15 C 0.052636 -0.028863 0.082745 0.000000 -0.039497 0.271996 16 C 0.045045 0.078024 0.010326 -0.000000 -0.007826 0.066290 17 C -0.032532 0.052412 -0.001067 -0.000000 0.015302 -0.037591 18 C -0.016359 -0.001817 0.002736 0.000000 0.005965 0.019160 19 C 0.034048 0.052893 -0.011792 -0.000000 -0.006823 -0.026976 20 C 0.034038 0.028597 -0.006574 0.000000 -0.009921 0.024430 21 C 0.035580 0.090599 0.065433 -0.000002 0.013162 -0.228937 22 C -0.004142 -0.052225 -0.226957 0.000069 0.010362 -0.125376 23 C 0.000364 -0.003679 -0.019812 0.000253 0.000083 0.000047 24 C -0.000671 0.004816 0.153722 -0.000932 0.000084 -0.009351 25 C -0.000068 -0.000530 -0.134770 0.020335 0.000008 -0.000483 26 C -0.000038 -0.000040 -0.057435 0.014663 0.000015 -0.000260 27 C -0.000001 -0.000015 -0.014687 -0.047935 0.000001 -0.000004 28 C -0.000000 -0.000002 0.028654 0.473362 0.000000 -0.000006 29 C 0.000010 0.000030 0.018804 -0.015129 -0.000002 0.000043 30 C 0.000081 0.000390 0.184980 -0.011250 -0.000018 0.000082 31 C -0.000000 -0.000000 -0.001691 -0.096688 0.000000 0.000000 32 H -0.040078 0.021206 -0.000010 -0.000000 0.399102 -0.016872 33 H -0.005462 -0.017055 0.000120 -0.000000 -0.011462 0.397511 34 H -0.001115 0.018286 -0.001211 0.000000 0.001599 -0.008781 35 H -0.000803 -0.000460 0.000033 0.000000 0.000211 0.000099 36 H -0.007754 -0.008665 -0.057985 0.000001 0.000028 0.003344 37 H 0.000027 -0.000001 0.010037 0.000020 -0.000005 -0.000096 38 H -0.000003 -0.000009 0.004527 -0.000042 0.000002 -0.000021 39 H 0.000000 -0.000000 -0.000364 -0.001616 -0.000000 0.000000 40 H -0.000000 -0.000001 0.000738 -0.001490 -0.000000 0.000001 41 H 0.000039 0.000095 -0.022594 -0.000032 0.000004 -0.000064 42 H 0.024102 0.011721 0.001426 -0.000000 0.003989 -0.023515 43 H 0.005302 -0.064050 -0.003610 0.000000 -0.007526 -0.001433 13 14 15 16 17 18 1 S -0.133335 -0.714497 -0.095920 -0.030167 -0.034172 -0.014510 2 F -0.000139 0.013862 -0.021453 -0.074689 0.361118 -0.267072 3 F 0.064364 -0.218155 -0.068812 0.011846 0.000626 0.040251 4 O -0.153940 0.381773 -0.190005 0.015572 0.167769 0.026560 5 H 0.088500 -0.056747 0.175809 -0.024636 -0.104848 0.032131 6 N -0.025043 0.033813 -0.024998 0.000236 -0.003653 -0.003498 7 N -0.096703 0.003331 0.052636 0.045045 -0.032532 -0.016359 8 N -0.123140 -0.152881 -0.028863 0.078024 0.052412 -0.001817 9 N -0.012763 0.066978 0.082745 0.010326 -0.001067 0.002736 10 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 C -0.023094 0.076483 -0.039497 -0.007826 0.015302 0.005965 12 C -0.113464 -0.165428 0.271996 0.066290 -0.037591 0.019160 13 C 8.386750 -0.467391 -0.006078 -0.446635 0.169339 0.040981 14 C -0.467391 12.760178 1.757305 -0.831047 0.187432 0.030155 15 C -0.006078 1.757305 10.086372 0.139626 -1.789035 0.233140 16 C -0.446635 -0.831047 0.139626 8.544218 -1.079155 -0.998933 17 C 0.169339 0.187432 -1.789035 -1.079155 9.080495 -0.533507 18 C 0.040981 0.030155 0.233140 -0.998933 -0.533507 7.164772 19 C -0.516795 -1.350646 -2.540687 0.742870 0.227768 -0.493873 20 C -0.282762 -0.960681 1.064198 -0.084658 -0.457213 0.144875 21 C -0.721386 -0.903195 -1.979809 -0.294459 0.183083 -0.170891 22 C -0.309007 -2.108813 -1.786848 0.141344 -0.058178 0.001204 23 C 0.074439 0.476434 0.008668 0.048324 0.018377 -0.001972 24 C 0.040161 -2.224422 0.169297 -0.088471 -0.081398 0.016390 25 C 0.018315 -0.201263 0.008870 -0.010269 -0.002700 -0.000257 26 C 0.016760 -0.144878 0.006383 -0.005229 -0.001357 0.000118 27 C 0.001450 0.013568 0.000093 -0.000082 0.000079 -0.000032 28 C 0.000517 -0.011466 -0.000749 0.000051 0.000026 -0.000014 29 C -0.004191 0.031405 0.000384 0.001856 0.000252 0.000072 30 C -0.022274 -0.057264 -0.022575 0.002669 -0.000417 0.000286 31 C 0.000089 0.000177 -0.000066 0.000040 0.000011 -0.000004 32 H 0.025572 -0.010279 0.001803 -0.004544 0.001178 -0.000706 33 H 0.047296 -0.010016 -0.020092 0.006017 0.008646 0.000837 34 H -0.078515 -0.096227 -0.125648 0.441967 -0.015915 -0.069939 35 H 0.001013 0.009934 0.017385 -0.019922 -0.121908 0.432097 36 H 0.192657 -0.207495 -0.071997 -0.008040 0.037301 -0.004257 37 H -0.002432 0.037721 0.002198 0.002736 0.000751 0.000024 38 H 0.001132 -0.012974 -0.000866 -0.000421 -0.000081 -0.000002 39 H -0.000032 0.000526 0.000027 0.000007 0.000001 -0.000000 40 H 0.000052 0.000996 0.000131 -0.000006 0.000006 -0.000001 41 H -0.003162 -0.018842 -0.004781 0.000750 -0.000137 -0.000158 42 H 0.128296 -0.089820 -0.157011 0.026497 0.010328 0.004241 43 H 0.526116 -0.000326 0.024527 -0.028926 -0.004063 -0.001338 19 20 21 22 23 24 1 S 0.047393 0.136719 -0.074980 0.058446 -2.255322 1.531224 2 F -0.016001 0.000237 0.006794 -0.000451 -0.000018 -0.000090 3 F -0.078896 0.217127 -0.005192 0.085192 0.000039 0.004441 4 O 0.011972 0.022645 -0.011815 -0.258318 0.067873 -0.076128 5 H -0.036326 -0.009729 -0.092345 0.017420 0.021127 0.064073 6 N 0.006807 0.004411 0.023058 0.013216 -0.000236 0.000727 7 N 0.034048 0.034038 0.035580 -0.004142 0.000364 -0.000671 8 N 0.052893 0.028597 0.090599 -0.052225 -0.003679 0.004816 9 N -0.011792 -0.006574 0.065433 -0.226957 -0.019812 0.153722 10 N -0.000000 0.000000 -0.000002 0.000069 0.000253 -0.000932 11 C -0.006823 -0.009921 0.013162 0.010362 0.000083 0.000084 12 C -0.026976 0.024430 -0.228937 -0.125376 0.000047 -0.009351 13 C -0.516795 -0.282762 -0.721386 -0.309007 0.074439 0.040161 14 C -1.350646 -0.960681 -0.903195 -2.108813 0.476434 -2.224422 15 C -2.540687 1.064198 -1.979809 -1.786848 0.008668 0.169297 16 C 0.742870 -0.084658 -0.294459 0.141344 0.048324 -0.088471 17 C 0.227768 -0.457213 0.183083 -0.058178 0.018377 -0.081398 18 C -0.493873 0.144875 -0.170891 0.001204 -0.001972 0.016390 19 C 12.756220 -2.871538 0.610247 0.426710 -0.007005 -0.064448 20 C -2.871538 8.943741 -0.396691 0.310493 -0.078452 0.145791 21 C 0.610247 -0.396691 8.721390 0.184868 0.443428 0.468584 22 C 0.426710 0.310493 0.184868 15.498112 0.414586 -4.857075 23 C -0.007005 -0.078452 0.443428 0.414586 10.617663 -3.066281 24 C -0.064448 0.145791 0.468584 -4.857075 -3.066281 13.325995 25 C -0.008268 -0.004298 -0.038400 -0.610661 -0.699548 1.274958 26 C -0.003010 -0.005182 0.125160 -1.887705 -0.316065 0.315424 27 C -0.000189 -0.001628 0.001848 0.240753 -0.156855 0.112701 28 C 0.000178 -0.000016 -0.008787 -0.193044 -0.198066 -0.434284 29 C 0.001501 0.001298 0.032582 0.253738 0.488590 0.178741 30 C 0.009041 0.019766 -0.220853 0.084197 -1.170864 -0.313514 31 C -0.000006 -0.000147 0.002252 0.001967 -0.001830 0.068148 32 H -0.004568 -0.000591 0.002109 0.000676 0.000049 0.000088 33 H -0.005033 -0.005100 -0.002192 0.004272 0.000910 -0.000805 34 H 0.103001 0.013489 0.074499 0.033072 -0.011939 0.000653 35 H -0.021221 0.006471 -0.002852 -0.001276 0.000006 -0.000285 36 H 0.068646 -0.001907 0.177872 -0.043821 -0.061170 -0.015230 37 H 0.000194 -0.001049 0.014797 0.095357 0.621707 -0.265236 38 H -0.000078 -0.000003 -0.001410 -0.104655 -0.113580 0.033619 39 H 0.000003 0.000002 0.000079 0.010835 0.016382 0.014576 40 H -0.000074 -0.000098 0.001490 0.006494 0.006186 0.005729 41 H 0.002238 0.002114 -0.017876 0.006796 -0.024252 0.010577 42 H -0.001623 0.032094 0.174526 0.118897 -0.006243 0.027253 43 H -0.010672 -0.021220 -0.015185 -0.032812 0.034391 -0.024885 25 26 27 28 29 30 1 S 0.279643 -0.273113 -0.100415 -0.013375 0.005345 0.270288 2 F -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 F -0.000816 0.000023 -0.000002 -0.000009 0.000031 0.000400 4 O -0.005346 -0.001602 0.000003 -0.000036 0.000236 -0.000672 5 H 0.000892 0.002040 -0.000228 0.000001 0.000339 -0.001258 6 N 0.000009 0.000000 -0.000000 0.000000 0.000000 0.000005 7 N -0.000068 -0.000038 -0.000001 -0.000000 0.000010 0.000081 8 N -0.000530 -0.000040 -0.000015 -0.000002 0.000030 0.000390 9 N -0.134770 -0.057435 -0.014687 0.028654 0.018804 0.184980 10 N 0.020335 0.014663 -0.047935 0.473362 -0.015129 -0.011250 11 C 0.000008 0.000015 0.000001 0.000000 -0.000002 -0.000018 12 C -0.000483 -0.000260 -0.000004 -0.000006 0.000043 0.000082 13 C 0.018315 0.016760 0.001450 0.000517 -0.004191 -0.022274 14 C -0.201263 -0.144878 0.013568 -0.011466 0.031405 -0.057264 15 C 0.008870 0.006383 0.000093 -0.000749 0.000384 -0.022575 16 C -0.010269 -0.005229 -0.000082 0.000051 0.001856 0.002669 17 C -0.002700 -0.001357 0.000079 0.000026 0.000252 -0.000417 18 C -0.000257 0.000118 -0.000032 -0.000014 0.000072 0.000286 19 C -0.008268 -0.003010 -0.000189 0.000178 0.001501 0.009041 20 C -0.004298 -0.005182 -0.001628 -0.000016 0.001298 0.019766 21 C -0.038400 0.125160 0.001848 -0.008787 0.032582 -0.220853 22 C -0.610661 -1.887705 0.240753 -0.193044 0.253738 0.084197 23 C -0.699548 -0.316065 -0.156855 -0.198066 0.488590 -1.170864 24 C 1.274958 0.315424 0.112701 -0.434284 0.178741 -0.313514 25 C 6.543297 0.930241 -0.975727 -0.156259 -0.644677 0.677501 26 C 0.930241 8.084131 -0.205210 0.705446 -0.958800 0.107440 27 C -0.975727 -0.205210 7.694993 -0.153321 -0.729532 -0.470229 28 C -0.156259 0.705446 -0.153321 7.876543 0.094676 0.441459 29 C -0.644677 -0.958800 -0.729532 0.094676 7.607501 -0.529905 30 C 0.677501 0.107440 -0.470229 0.441459 -0.529905 6.912954 31 C -0.790938 -0.622053 0.712058 -3.324494 0.058099 -0.213766 32 H 0.000004 0.000002 0.000000 0.000000 -0.000000 -0.000003 33 H -0.000170 -0.000050 -0.000010 -0.000001 0.000007 -0.000028 34 H 0.000176 -0.000489 -0.000036 -0.000002 -0.000001 0.000646 35 H -0.000022 -0.000010 -0.000000 -0.000000 0.000005 0.000001 36 H 0.035047 0.010515 0.002339 0.001738 -0.017528 -0.000134 37 H -0.030656 -0.063910 -0.027569 -0.007734 0.035642 -0.027347 38 H -0.102501 0.587236 0.045569 0.067474 -0.085104 0.046562 39 H 0.049373 -0.039313 0.396377 -0.063629 0.034897 -0.026229 40 H 0.016882 -0.012348 0.028052 -0.039362 0.428459 -0.066261 41 H -0.058837 0.021285 -0.016811 0.016394 0.006154 0.450999 42 H -0.000679 0.000165 -0.000192 0.000035 0.000306 0.001338 43 H 0.000804 0.002997 0.000631 0.000022 -0.000657 -0.004107 31 32 33 34 35 36 1 S -0.007543 0.000055 -0.001593 0.027728 -0.000119 0.060594 2 F 0.000000 -0.000027 -0.000000 -0.021241 -0.009971 -0.000178 3 F -0.000000 0.000277 0.000128 -0.003426 -0.003022 0.023561 4 O 0.000001 -0.000459 -0.002335 0.009475 -0.000378 0.015991 5 H 0.000003 -0.000359 -0.001363 -0.032412 0.000419 -0.000532 6 N -0.000000 -0.015692 -0.001103 -0.000573 -0.000023 -0.000856 7 N -0.000000 -0.040078 -0.005462 -0.001115 -0.000803 -0.007754 8 N -0.000000 0.021206 -0.017055 0.018286 -0.000460 -0.008665 9 N -0.001691 -0.000010 0.000120 -0.001211 0.000033 -0.057985 10 N -0.096688 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.399102 -0.011462 0.001599 0.000211 0.000028 12 C 0.000000 -0.016872 0.397511 -0.008781 0.000099 0.003344 13 C 0.000089 0.025572 0.047296 -0.078515 0.001013 0.192657 14 C 0.000177 -0.010279 -0.010016 -0.096227 0.009934 -0.207495 15 C -0.000066 0.001803 -0.020092 -0.125648 0.017385 -0.071997 16 C 0.000040 -0.004544 0.006017 0.441967 -0.019922 -0.008040 17 C 0.000011 0.001178 0.008646 -0.015915 -0.121908 0.037301 18 C -0.000004 -0.000706 0.000837 -0.069939 0.432097 -0.004257 19 C -0.000006 -0.004568 -0.005033 0.103001 -0.021221 0.068646 20 C -0.000147 -0.000591 -0.005100 0.013489 0.006471 -0.001907 21 C 0.002252 0.002109 -0.002192 0.074499 -0.002852 0.177872 22 C 0.001967 0.000676 0.004272 0.033072 -0.001276 -0.043821 23 C -0.001830 0.000049 0.000910 -0.011939 0.000006 -0.061170 24 C 0.068148 0.000088 -0.000805 0.000653 -0.000285 -0.015230 25 C -0.790938 0.000004 -0.000170 0.000176 -0.000022 0.035047 26 C -0.622053 0.000002 -0.000050 -0.000489 -0.000010 0.010515 27 C 0.712058 0.000000 -0.000010 -0.000036 -0.000000 0.002339 28 C -3.324494 0.000000 -0.000001 -0.000002 -0.000000 0.001738 29 C 0.058099 -0.000000 0.000007 -0.000001 0.000005 -0.017528 30 C -0.213766 -0.000003 -0.000028 0.000646 0.000001 -0.000134 31 C 10.981708 0.000000 0.000000 -0.000002 -0.000000 -0.000121 32 H 0.000000 0.619560 0.002798 0.000087 -0.000122 0.000269 33 H 0.000000 0.002798 0.596484 -0.001146 -0.000011 0.000094 34 H -0.000002 0.000087 -0.001146 0.740014 0.000927 -0.003444 35 H -0.000000 -0.000122 -0.000011 0.000927 0.664833 -0.000253 36 H -0.000121 0.000269 0.000094 -0.003444 -0.000253 0.853752 37 H 0.001967 -0.000000 0.000194 -0.000355 0.000001 -0.003534 38 H 0.006535 0.000000 -0.000011 -0.000010 -0.000000 0.001371 39 H -0.063610 -0.000000 0.000000 0.000000 0.000000 -0.000067 40 H -0.042866 -0.000000 0.000000 -0.000002 0.000000 0.000237 41 H 0.000196 -0.000000 -0.000019 0.000176 -0.000005 -0.007819 42 H 0.000007 -0.000725 0.008439 0.004526 -0.000224 -0.042985 43 H 0.000012 0.000866 -0.012403 -0.005315 0.000097 0.004208 37 38 39 40 41 42 1 S -0.176874 0.001707 -0.000055 -0.000645 0.009767 0.010179 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000100 3 F -0.000025 0.000005 -0.000000 0.000004 -0.000082 -0.021990 4 O 0.002661 -0.000273 0.000004 0.000003 -0.000227 0.007734 5 H 0.001453 -0.000141 0.000008 0.000005 -0.000368 -0.004221 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.003757 7 N 0.000027 -0.000003 0.000000 -0.000000 0.000039 0.024102 8 N -0.000001 -0.000009 -0.000000 -0.000001 0.000095 0.011721 9 N 0.010037 0.004527 -0.000364 0.000738 -0.022594 0.001426 10 N 0.000020 -0.000042 -0.001616 -0.001490 -0.000032 -0.000000 11 C -0.000005 0.000002 -0.000000 -0.000000 0.000004 0.003989 12 C -0.000096 -0.000021 0.000000 0.000001 -0.000064 -0.023515 13 C -0.002432 0.001132 -0.000032 0.000052 -0.003162 0.128296 14 C 0.037721 -0.012974 0.000526 0.000996 -0.018842 -0.089820 15 C 0.002198 -0.000866 0.000027 0.000131 -0.004781 -0.157011 16 C 0.002736 -0.000421 0.000007 -0.000006 0.000750 0.026497 17 C 0.000751 -0.000081 0.000001 0.000006 -0.000137 0.010328 18 C 0.000024 -0.000002 -0.000000 -0.000001 -0.000158 0.004241 19 C 0.000194 -0.000078 0.000003 -0.000074 0.002238 -0.001623 20 C -0.001049 -0.000003 0.000002 -0.000098 0.002114 0.032094 21 C 0.014797 -0.001410 0.000079 0.001490 -0.017876 0.174526 22 C 0.095357 -0.104655 0.010835 0.006494 0.006796 0.118897 23 C 0.621707 -0.113580 0.016382 0.006186 -0.024252 -0.006243 24 C -0.265236 0.033619 0.014576 0.005729 0.010577 0.027253 25 C -0.030656 -0.102501 0.049373 0.016882 -0.058837 -0.000679 26 C -0.063910 0.587236 -0.039313 -0.012348 0.021285 0.000165 27 C -0.027569 0.045569 0.396377 0.028052 -0.016811 -0.000192 28 C -0.007734 0.067474 -0.063629 -0.039362 0.016394 0.000035 29 C 0.035642 -0.085104 0.034897 0.428459 0.006154 0.000306 30 C -0.027347 0.046562 -0.026229 -0.066261 0.450999 0.001338 31 C 0.001967 0.006535 -0.063610 -0.042866 0.000196 0.000007 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000725 33 H 0.000194 -0.000011 0.000000 0.000000 -0.000019 0.008439 34 H -0.000355 -0.000010 0.000000 -0.000002 0.000176 0.004526 35 H 0.000001 -0.000000 0.000000 0.000000 -0.000005 -0.000224 36 H -0.003534 0.001371 -0.000067 0.000237 -0.007819 -0.042985 37 H 0.779135 -0.054012 0.003719 0.000098 -0.003161 -0.000031 38 H -0.054012 0.707346 -0.019875 0.001098 -0.000034 0.000007 39 H 0.003719 -0.019875 0.610341 -0.000213 0.001109 -0.000001 40 H 0.000098 0.001098 -0.000213 0.606355 -0.016965 -0.000010 41 H -0.003161 -0.000034 0.001109 -0.016965 0.666122 0.000410 42 H -0.000031 0.000007 -0.000001 -0.000010 0.000410 0.730762 43 H 0.000273 0.000185 -0.000008 0.000013 -0.000413 -0.064406 43 1 S -0.028356 2 F -0.000087 3 F 0.002942 4 O -0.000854 5 H -0.000391 6 N -0.001017 7 N 0.005302 8 N -0.064050 9 N -0.003610 10 N 0.000000 11 C -0.007526 12 C -0.001433 13 C 0.526116 14 C -0.000326 15 C 0.024527 16 C -0.028926 17 C -0.004063 18 C -0.001338 19 C -0.010672 20 C -0.021220 21 C -0.015185 22 C -0.032812 23 C 0.034391 24 C -0.024885 25 C 0.000804 26 C 0.002997 27 C 0.000631 28 C 0.000022 29 C -0.000657 30 C -0.004107 31 C 0.000012 32 H 0.000866 33 H -0.012403 34 H -0.005315 35 H 0.000097 36 H 0.004208 37 H 0.000273 38 H 0.000185 39 H -0.000008 40 H 0.000013 41 H -0.000413 42 H -0.064406 43 H 0.635796 Mulliken charges: 1 1 S -0.479990 2 F -0.348981 3 F -0.328656 4 O -0.504568 5 H 0.344437 6 N -0.475594 7 N -0.349785 8 N 0.180626 9 N -0.208891 10 N -0.287617 11 C 0.297886 12 C 0.342302 13 C -0.281518 14 C 1.132680 15 C 0.872196 16 C -0.288196 17 C -0.163375 18 C 0.383144 19 C -1.025182 20 C 0.046922 21 C -0.266181 22 C 0.642290 23 C 0.833265 24 C -0.444263 25 C 0.621789 26 C -0.331944 27 C -0.349805 28 C 0.898081 29 C -0.295478 30 C -0.052115 31 C -0.667444 32 H 0.019333 33 H 0.023708 34 H 0.007423 35 H 0.049358 36 H 0.076208 37 H 0.053316 38 H -0.008268 39 H 0.076742 40 H 0.077312 41 H 0.001415 42 H 0.082540 43 H 0.094878 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.479990 2 F -0.348981 3 F -0.328656 4 O -0.160131 6 N -0.475594 7 N -0.349785 8 N 0.180626 9 N -0.208891 10 N -0.287617 11 C 0.317220 12 C 0.366010 13 C -0.104100 14 C 1.132680 15 C 0.872196 16 C -0.280774 17 C -0.163375 18 C 0.432501 19 C -1.025182 20 C 0.046922 21 C -0.189973 22 C 0.642290 23 C 0.886580 24 C -0.444263 25 C 0.621789 26 C -0.340212 27 C -0.273063 28 C 0.898081 29 C -0.218166 30 C -0.050699 31 C -0.667444 Electronic spatial extent (au): = 102067.1062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0751 Y= -14.8208 Z= 13.4676 Tot= 20.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.0554 YY= -413.8601 ZZ= -106.7260 XY= -12.0672 XZ= 52.6889 YZ= -9.9578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.8251 YY= -177.9796 ZZ= 129.1545 XY= -12.0672 XZ= 52.6889 YZ= -9.9578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1184.1978 YYY= -7017.5846 ZZZ= -4539.7748 XYY= -656.8712 XXY= -1447.4076 XXZ= -1141.9582 XZZ= 206.2721 YZZ= -1923.8270 YYZ= -2081.6864 XYZ= 251.6934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8179.2795 YYYY= -98383.1511 ZZZZ= -107272.0638 XXXY= -8575.8000 XXXZ= -5459.0986 YYYX= -12266.8784 YYYZ= -40705.9434 ZZZX= 260.6977 ZZZY= -48643.8981 XXYY= -13040.2391 XXZZ= -12352.9207 YYZZ= -34262.9180 XXYZ= -9077.7234 YYXZ= -992.9087 ZZXY= 701.7964 N-N= 2.788565342559D+03 E-N=-9.688966172351D+03 KE= 1.749146809431D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\30-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_B3LYP_6311G dp_dmso_UV\\0,1\S,0,2.109215,5.35225,7.709446\F,0,-0.40294,7.460978,1. 399561\F,0,2.906874,10.178486,4.78902\O,0,2.64967,5.9275,5.019515\H,0, 1.717096,5.726703,4.869924\N,0,5.328942,6.026806,1.714602\N,0,4.9632,8 .100193,2.537631\N,0,4.768573,7.161424,3.505719\N,0,1.847885,7.739512, 8.744152\N,0,0.002964,9.111115,16.005613\C,0,5.295377,7.371,1.487986\C ,0,4.991289,5.933931,2.990194\C,0,4.372697,7.534667,4.850019\C,0,2.844 045,7.330097,5.104353\C,0,1.97086,8.116465,4.07241\C,0,1.141755,7.4240 32,3.180707\C,0,0.398406,8.154458,2.26853\C,0,0.408458,9.544704,2.2267 13\C,0,1.247654,10.252157,3.089051\C,0,1.997926,9.509169,3.959949\C,0, 2.492486,7.848435,6.455106\C,0,2.14627,7.133478,7.576484\C,0,1.707829, 5.514974,9.330618\C,0,1.609057,6.873517,9.725995\C,0,1.264681,7.336317 ,11.082184\C,0,1.131385,6.435446,12.149442\C,0,0.807118,6.888012,13.42 0135\C,0,0.609868,8.258332,13.640977\C,0,0.741452,9.16829,12.580278\C, 0,1.067054,8.706735,11.315059\C,0,0.274327,8.729402,14.948629\H,0,5.52 6558,7.81946,0.533648\H,0,4.899521,5.029591,3.5698\H,0,1.087383,6.3446 03,3.144978\H,0,-0.267983,10.042919,1.535755\H,0,2.514247,8.923884,6.5 85244\H,0,1.551871,4.63806,9.940882\H,0,1.284844,5.374155,12.004567\H, 0,0.708276,6.18663,14.23833\H,0,0.588558,10.226026,12.75192\H,0,1.1683 58,9.405645,10.495844\H,0,4.646972,8.574595,4.99821\H,0,4.914918,6.911 85,5.561818\\Version=ES64L-G16RevA.03\HF=-1755.1790189\RMSD=2.070e-09\ PG=C01 [X(C21H13F2N5O1S1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 15 hours 0 minutes 13.0 seconds. Elapsed time: 0 days 3 hours 45 minutes 17.0 seconds. File lengths (MBytes): RWF= 4588 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 00:51:44 2023.