Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_dmso_UV.com Output=isavuconazole_2113413_PBE1PBE_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108282.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= 108284. 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_PBE1PBE_dmso_UV.chk ---------------------------------------------------------------------- # PBE1PBE/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=d mso) ---------------------------------------------------------------------- 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=-13/1,2,3,8; 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_PBE1PBE_dmso_UV ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.20056 5.35762 7.72262 F -0.34927 7.41836 1.46788 F 2.9512 10.14938 4.81436 O 2.72857 5.92582 5.04772 H 1.78402 5.73245 4.9795 N 5.15869 6.08778 1.63326 N 4.90617 8.14978 2.52632 N 4.74548 7.19908 3.47196 N 1.88207 7.72818 8.74623 N -0.10427 9.14584 15.94313 C 5.1524 7.43312 1.44558 C 4.89438 5.97983 2.92217 C 4.41308 7.54907 4.82908 C 2.91296 7.31726 5.13486 C 2.01369 8.09461 4.12245 C 1.19354 7.3912 3.23508 C 0.4342 8.10591 2.32136 C 0.41814 9.50138 2.30488 C 1.25697 10.20012 3.15882 C 2.04447 9.4864 4.02304 C 2.56118 7.84254 6.4707 C 2.20531 7.12209 7.59321 C 1.76999 5.50504 9.34034 C 1.64315 6.85189 9.72552 C 1.27101 7.32121 11.06853 C 1.0711 6.42769 12.12876 C 0.71733 6.89278 13.38514 C 0.5592 8.26842 13.59647 C 0.75881 9.1713 12.54312 C 1.11184 8.69586 11.29164 C 0.19336 8.75227 14.89105 H 5.34088 7.89964 0.48793 H 4.80329 5.06738 3.49333 H 1.16786 6.30845 3.1978 H -0.29679 9.99627 1.6469 H 2.57491 8.92061 6.59564 H 1.62032 4.62195 9.94714 H 1.193 5.35951 11.98704 H 0.56428 6.19695 14.20252 H 0.63601 10.23572 12.71057 H 1.26763 9.3858 10.47004 H 4.66699 8.59726 4.9712 H 4.99732 6.93219 5.51611 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.357616 7.722624 2 9 0 -0.349273 7.418364 1.467876 3 9 0 2.951195 10.149377 4.814360 4 8 0 2.728573 5.925816 5.047721 5 1 0 1.784021 5.732447 4.979503 6 7 0 5.158694 6.087780 1.633258 7 7 0 4.906173 8.149782 2.526321 8 7 0 4.745483 7.199081 3.471960 9 7 0 1.882066 7.728177 8.746225 10 7 0 -0.104265 9.145839 15.943134 11 6 0 5.152404 7.433117 1.445584 12 6 0 4.894378 5.979830 2.922173 13 6 0 4.413077 7.549072 4.829080 14 6 0 2.912960 7.317261 5.134859 15 6 0 2.013692 8.094612 4.122447 16 6 0 1.193535 7.391199 3.235084 17 6 0 0.434196 8.105915 2.321362 18 6 0 0.418135 9.501380 2.304883 19 6 0 1.256969 10.200115 3.158822 20 6 0 2.044466 9.486402 4.023042 21 6 0 2.561179 7.842536 6.470702 22 6 0 2.205307 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071099 6.427688 12.128760 27 6 0 0.717326 6.892784 13.385144 28 6 0 0.559203 8.268424 13.596466 29 6 0 0.758812 9.171297 12.543115 30 6 0 1.111840 8.695863 11.291643 31 6 0 0.193364 8.752271 14.891045 32 1 0 5.340877 7.899642 0.487926 33 1 0 4.803289 5.067383 3.493333 34 1 0 1.167856 6.308450 3.197796 35 1 0 -0.296793 9.996267 1.646900 36 1 0 2.574914 8.920615 6.595638 37 1 0 1.620319 4.621948 9.947138 38 1 0 1.193002 5.359508 11.987039 39 1 0 0.564280 6.196945 14.202524 40 1 0 0.636008 10.235716 12.710570 41 1 0 1.267632 9.385800 10.470040 42 1 0 4.666987 8.597255 4.971202 43 1 0 4.997318 6.932189 5.516105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061882 0.000000 3 F 5.655301 5.436035 0.000000 4 O 2.785096 4.951376 4.235857 0.000000 5 H 2.799770 4.441259 4.571525 0.966553 0.000000 6 N 6.809119 5.668819 5.611509 4.194077 4.765715 7 N 6.489847 5.410637 3.613231 4.005674 4.648596 8 N 5.285432 5.479140 3.704828 2.858698 3.632349 9 N 2.601683 7.619004 4.739706 4.200477 4.263889 10 N 9.340215 14.580031 11.584150 11.709122 11.636927 11 C 7.240327 5.501742 4.855105 4.595901 5.169803 12 C 5.539689 5.628520 4.974078 3.035059 3.737396 13 C 4.250921 5.830502 2.983103 2.349536 3.199170 14 C 3.323290 4.909089 2.850450 1.406311 1.951992 15 C 4.526294 3.617687 2.362142 2.463912 2.523315 16 C 5.028674 2.346064 3.631945 2.790939 2.478534 17 C 6.312433 1.347215 4.089751 4.177323 3.810655 18 C 7.049803 2.372436 3.624054 5.064182 4.819138 19 C 6.720747 3.630076 2.369342 4.899305 4.853115 20 C 5.546003 4.066404 1.374001 3.767724 3.882632 21 C 2.805741 5.803354 2.866548 2.393055 2.698171 22 C 1.769223 6.643295 4.176458 2.860839 2.989994 23 C 1.680514 8.374232 6.591631 4.418429 4.366785 24 C 2.560304 8.513480 6.058372 4.890558 4.878287 25 C 3.989337 9.736900 7.066553 6.349937 6.313758 26 C 4.672768 10.800618 8.419393 7.289733 7.218275 27 C 6.051516 11.976441 9.436838 8.630919 8.552135 28 C 6.757874 12.192236 9.294353 9.125515 9.065507 29 C 6.313471 11.267721 8.093012 8.402026 8.371677 30 C 5.006705 10.013653 6.888478 7.019512 7.005482 31 C 8.181611 13.500194 10.540262 10.550221 10.482757 32 H 8.286397 5.793940 5.430462 5.613542 6.125539 33 H 4.974470 6.014855 5.567946 2.730838 3.430305 34 H 4.737576 2.554645 4.532802 2.450402 1.971273 35 H 8.041658 2.584645 4.539347 6.106308 5.797947 36 H 3.755689 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143146 7.659577 5.189661 5.092878 38 H 4.381827 10.829141 8.802353 7.129714 7.042297 39 H 6.735798 12.825666 10.462156 9.411062 9.314915 40 H 7.150054 11.632129 8.229075 9.037329 9.020353 41 H 4.964364 9.355434 5.950139 6.596013 6.615107 42 H 4.914150 6.231047 2.318971 3.301498 4.064319 43 H 3.894854 6.723880 3.876772 2.525742 3.471685 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 2.187820 1.350514 0.000000 9 N 8.001343 6.928938 6.024697 0.000000 10 N 15.550660 14.356444 13.521838 7.599393 0.000000 11 C 1.358379 1.319936 2.080038 8.005094 15.515958 12 C 1.320158 2.205795 1.345737 6.786039 14.302289 13 C 3.592297 2.430369 1.440403 4.667132 12.102820 14 C 4.337759 3.386807 2.477366 3.778036 11.369527 15 C 4.484916 3.304105 2.947506 4.640143 12.054852 16 C 4.470708 3.855058 3.565018 5.564198 12.894091 17 C 5.183362 4.476886 4.553396 6.596808 13.672017 18 C 5.880191 4.692370 5.038709 6.839461 13.652883 19 C 5.870443 4.233274 4.612374 6.141685 12.899732 20 C 5.192313 3.495153 3.582042 5.042439 12.116997 21 C 5.764297 4.599080 3.765325 2.377452 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439315 7.953689 6.794206 2.303881 7.769499 24 C 8.855936 8.010011 6.989421 1.335654 6.853786 25 C 10.279092 9.320420 8.354323 2.435590 5.383536 26 C 11.268520 10.482377 9.435906 3.713554 4.829003 27 C 12.588908 11.706431 10.704722 4.855314 3.506363 28 C 13.001110 11.893626 11.007909 5.056350 2.591698 29 C 12.161086 10.889456 10.102922 4.214341 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405656 13.246130 12.390710 6.454401 1.162054 32 H 2.151237 2.099188 3.122457 8.955014 16.433686 33 H 2.151140 3.232164 2.132589 6.573146 13.989833 34 H 4.292233 4.220947 3.696999 5.771550 13.119173 35 H 6.711095 5.590505 6.048111 7.764797 14.322800 36 H 6.271052 4.752714 4.175214 2.554794 9.726480 37 H 9.153653 8.849349 7.637813 3.340563 7.706604 38 H 11.111160 10.539376 9.408014 4.072871 5.627601 39 H 13.383087 12.609493 11.559920 5.818284 3.488933 40 H 12.663605 11.238521 10.557502 4.853498 3.490746 41 H 10.203236 8.824364 8.114820 2.469166 5.647516 42 H 4.204891 2.496975 2.051531 4.770941 11.977023 43 H 3.976879 3.229497 2.076820 4.557638 11.817332 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548415 0.000000 15 C 4.177880 3.769789 2.560077 1.561389 0.000000 16 C 4.344734 3.973174 3.595997 2.563403 1.398163 17 C 4.845733 4.977392 4.736055 3.831711 2.395588 18 C 5.237309 5.728797 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637408 2.492102 1.477884 2.424373 22 C 6.824619 5.509488 3.563281 2.565610 3.609530 23 C 8.802579 7.154028 5.613863 4.719809 5.830238 24 C 9.011659 7.590553 5.668656 4.785723 5.751180 25 C 10.376838 9.016162 6.989650 6.156657 7.028353 26 C 11.480339 9.978942 8.106272 7.286868 8.232142 27 C 12.748136 11.302876 9.343207 8.547993 9.429873 28 C 13.016880 11.746146 9.604003 8.834233 9.586594 29 C 12.061514 10.947643 8.688590 7.934738 8.581470 30 C 10.717535 9.577706 7.346973 6.561293 7.250670 31 C 14.391409 13.154462 10.977104 10.229302 10.941152 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080315 2.845218 3.365992 4.164343 34 H 4.495747 3.751123 3.838188 2.795586 2.181924 35 H 6.025281 6.686280 6.188530 5.444763 3.883679 36 H 5.948038 5.246187 2.894944 2.195198 2.667194 37 H 9.625732 7.868509 6.523961 5.665127 6.792729 38 H 11.449847 9.811054 8.148586 7.330991 8.366967 39 H 13.613175 12.084834 10.222668 9.433661 10.359049 40 H 12.456015 11.491693 9.143423 8.431684 8.957578 41 H 10.017247 9.040145 6.714747 5.954000 6.520407 42 H 3.744440 3.331837 1.087822 2.177563 2.830726 43 H 4.104159 2.765152 1.092651 2.153643 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395655 0.000000 19 C 2.810667 2.400827 1.386032 0.000000 20 C 2.394752 2.719270 2.365850 1.369823 0.000000 21 C 3.541663 4.670166 4.969753 4.269390 2.993381 22 C 4.482116 5.647754 6.068063 5.480635 4.285082 23 C 6.415921 7.603613 8.203407 7.779336 6.648326 24 C 6.528305 7.606294 7.974102 7.381142 6.294438 25 C 7.834138 8.822069 9.070942 8.417347 7.411150 26 C 8.946553 9.970313 10.314189 9.732705 8.718133 27 C 10.173441 11.133693 11.387119 10.761381 9.804953 28 C 10.417780 11.276968 11.359574 10.637797 9.764216 29 C 9.486684 10.282249 10.249215 9.453654 8.622287 30 C 8.161922 9.015164 9.049417 8.272038 7.370706 31 C 11.777703 12.588594 12.610439 11.868975 11.048937 32 H 5.000584 5.242094 5.486373 5.394828 5.087355 33 H 4.300830 5.449327 6.348411 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177530 3.374538 36 H 3.942162 4.849314 4.837309 3.896897 2.686957 37 H 7.273415 8.467430 9.146484 8.793703 7.677091 38 H 8.984681 10.076897 10.559340 10.068415 9.010077 39 H 11.050201 12.034247 12.348867 11.767266 10.799691 40 H 9.908933 10.607187 10.433841 9.571977 8.832801 41 H 7.505232 8.290577 8.210042 7.356435 6.494411 42 H 4.066146 5.017927 5.097003 4.181161 2.926979 43 H 4.458981 5.692635 6.154803 5.497848 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784797 2.420088 0.000000 24 C 3.523916 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984411 4.403903 3.775139 2.420089 28 C 7.413892 6.329519 5.216981 4.262127 2.791839 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797642 2.476946 1.401711 31 C 8.794108 7.743629 6.621221 5.691746 4.221482 32 H 6.597241 7.805219 9.841270 10.005203 11.351102 33 H 4.646855 5.270705 6.601512 7.211871 8.656805 34 H 3.873846 4.588898 6.224056 6.567528 7.936291 35 H 6.006299 7.062576 9.145037 8.883388 9.918719 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483377 1.081877 2.241047 2.943727 38 H 6.202202 4.841198 2.712767 2.746692 2.167490 39 H 8.153321 6.872547 5.057004 4.651504 3.403729 40 H 6.954822 6.192311 5.918078 4.623324 3.404981 41 H 4.477682 3.778856 4.072944 2.667585 2.149591 42 H 2.693052 3.887274 6.086359 5.898593 7.094951 43 H 2.770336 3.485076 5.203575 5.382940 6.698216 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400730 0.000000 29 C 2.792240 2.429476 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429644 2.451140 3.715168 32 H 12.486259 13.737875 13.958303 12.959167 11.629231 33 H 9.505276 10.857030 11.416314 10.728395 9.359824 34 H 8.932284 10.214034 10.599259 9.782546 8.438794 35 H 11.156849 12.183859 12.104144 10.978268 9.833431 36 H 6.252326 7.325307 7.314372 6.223628 4.923775 37 H 2.884755 4.218054 5.266911 5.308283 4.320073 38 H 1.084414 2.128826 3.384339 3.876529 3.409021 39 H 2.147232 1.084309 2.158323 3.411488 3.875260 40 H 3.876711 3.411284 2.158923 1.084486 2.147305 41 H 3.397117 3.875022 3.394840 2.145355 1.084120 42 H 8.298679 9.449839 9.559142 8.540329 7.252363 43 H 7.706940 8.957771 9.315290 8.506316 7.180830 31 32 33 34 35 31 C 0.000000 32 H 15.319063 0.000000 33 H 12.835016 4.164512 0.000000 34 H 11.985573 5.223925 3.852786 0.000000 35 H 13.311467 6.125551 7.328987 4.260337 0.000000 36 H 8.632143 6.782115 5.425620 4.510937 5.821833 37 H 6.598332 10.680006 7.209806 6.971559 10.072367 38 H 4.576392 12.485461 9.233772 8.840357 11.429676 39 H 2.672327 14.622081 11.572894 11.021832 13.146102 40 H 2.674138 13.303611 11.359373 10.305297 11.105505 41 H 4.593549 10.883133 8.934430 7.897188 8.981531 42 H 10.883043 4.586999 3.829187 4.541752 6.135742 43 H 10.690190 5.131918 2.758035 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326208 4.658771 2.450503 0.000000 40 H 6.548377 6.334021 4.960962 4.306129 0.000000 41 H 4.115383 4.805424 4.303241 4.959328 2.478161 42 H 2.668356 7.060113 8.471927 10.383208 8.878692 43 H 3.314705 6.031201 7.669363 9.779892 9.038509 41 42 43 41 H 0.000000 42 H 6.512652 0.000000 43 H 6.668751 1.782830 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): 0.3167688 0.0585068 0.0553834 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 2805.6497135369 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= 1.00D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.06D-07 NBFU= 981 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3485 232. Error on total polarization charges = 0.02442 SCF Done: E(RPBE1PBE) = -1753.49725378 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12578461D+03 **** Warning!!: The smallest alpha delta epsilon is 0.39224590D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3485 232. 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 8 was old state 12 New state 9 was old state 8 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 -0.3115 1.3244 -2.3305 7.2821 0.1548 2 0.1303 -0.4313 1.0443 1.2936 0.0463 3 -0.2602 0.3724 -1.1693 1.5735 0.0777 4 0.5613 0.1402 -1.7624 3.4409 0.2118 5 0.0500 0.1730 -0.1531 0.0559 0.0038 6 -0.0539 0.2531 0.2931 0.1528 0.0105 7 0.1260 0.0559 -0.4895 0.2586 0.0188 8 -0.0221 -0.0331 0.1884 0.0371 0.0030 9 0.0109 -0.0799 0.0767 0.0124 0.0010 10 -0.3234 -0.0945 0.7577 0.6876 0.0584 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0100 -0.0425 0.0745 0.0075 0.1559 2 -0.0071 0.0233 -0.0558 0.0037 0.0460 3 0.0192 -0.0276 0.0865 0.0086 0.0776 4 -0.0518 -0.0131 0.1626 0.0293 0.2115 5 -0.0053 -0.0178 0.0157 0.0006 0.0039 6 0.0058 -0.0262 -0.0302 0.0016 0.0106 7 -0.0137 -0.0062 0.0533 0.0031 0.0188 8 0.0019 0.0040 -0.0229 0.0005 0.0030 9 -0.0010 0.0099 -0.0094 0.0002 0.0010 10 0.0419 0.0120 -0.0965 0.0112 0.0587 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.4872 -0.4015 -0.3293 2 -0.9061 0.1885 0.2025 3 1.7005 -0.3031 -0.4039 4 2.1628 -1.4334 0.5941 5 0.7768 -0.1824 0.0462 6 0.0707 0.2230 -0.1704 7 0.9043 -0.3972 0.1688 8 -0.4934 -0.0106 0.5979 9 -0.1701 0.0107 0.0659 10 -1.5138 0.8948 -0.7275 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0706 -1.3819 1.8519 0.0276 0.2597 0.7395 2 -0.0522 0.7028 -1.3716 -0.0122 -0.1744 -0.6138 3 0.1366 -0.7942 2.2454 0.2195 0.2970 1.0008 4 -0.4855 -0.2475 5.3035 -0.8077 -0.1984 2.2381 5 -0.1975 -0.4753 -0.3995 -0.0761 0.2275 -0.1634 6 0.0602 -0.5870 -0.9908 -0.0333 0.0126 -0.8960 7 -0.0955 -0.1783 2.0397 -0.2089 -0.1076 0.6287 8 0.0743 0.1116 -0.5572 -0.0134 -0.1293 -0.2988 9 0.0121 0.2880 -0.2711 0.0388 -0.0017 -0.0667 10 0.5550 0.3216 -2.1618 0.6105 -0.0927 -1.1299 <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 62.4851 -48.1129 149.7260 54.6994 86.88 2 -14.3220 -7.3566 15.9264 -1.9174 90.43 3 2.9124 -10.1646 64.8704 19.2061 87.90 4 -71.2737 -0.8834 96.5255 8.1228 89.60 5 23.7585 -4.6960 -20.2252 -0.3876 90.49 6 2.2660 -2.0696 -2.0571 -0.6203 91.33 7 -1.0987 -2.6851 -2.0448 -1.9429 90.93 8 -37.9586 -45.6813 -2.7675 -28.8024 144.30 9 -2.4567 -0.0600 0.5458 -0.6570 97.94 10 64.2162 51.0517 -17.9427 32.4417 85.01 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) 1 327.5779 376.0728 -542.6696 53.6604 2 83.4664 57.4921 -149.5445 -2.8620 3 312.8853 79.8100 -333.9828 19.5708 4 -858.5113 142.1602 740.4351 8.0280 5 -27.4470 22.3188 4.9996 -0.0429 6 2.6950 -39.9029 35.3230 -0.6283 7 -80.5778 15.7003 58.4288 -2.1496 8 -7.6967 -0.2490 -79.6419 -29.1959 9 1.3115 0.6030 -3.5768 -0.5541 10 -346.2347 59.7932 389.7983 34.4523 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0031 -0.0563 -0.1736 0.2330 0.1553 2 -0.0009 -0.0100 -0.0583 0.0692 0.0462 3 -0.0050 -0.0103 -0.1012 0.1164 0.0776 4 -0.0291 -0.0018 -0.2866 0.3175 0.2117 5 -0.0003 -0.0031 -0.0024 0.0058 0.0038 6 -0.0003 -0.0066 -0.0089 0.0158 0.0105 7 -0.0017 -0.0003 -0.0261 0.0282 0.0188 8 -0.0000 -0.0001 -0.0043 0.0045 0.0030 9 -0.0000 -0.0008 -0.0007 0.0015 0.0010 10 -0.0135 -0.0011 -0.0731 0.0878 0.0585 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8677 eV 1428.95 nm f=0.1548 =0.000 107 ->109 0.11143 108 ->109 0.75843 108 <-109 -0.30536 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.46536794 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 1.4608 eV 848.76 nm f=0.0463 =0.000 107 ->109 0.69629 108 ->109 -0.12356 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0151 eV 615.27 nm f=0.0777 =0.000 105 ->109 -0.12514 106 ->109 0.69106 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5126 eV 493.44 nm f=0.2118 =0.000 105 ->109 0.67811 106 ->109 0.11720 108 ->110 -0.11934 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7681 eV 447.90 nm f=0.0038 =0.000 104 ->109 0.63149 108 ->110 0.31065 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7967 eV 443.32 nm f=0.0105 =0.000 104 ->109 -0.30030 105 ->109 0.13800 108 ->110 0.62023 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9617 eV 418.62 nm f=0.0188 =0.000 103 ->109 0.70366 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2701 eV 379.14 nm f=0.0030 =0.000 99 ->109 -0.31926 100 ->109 0.60345 101 ->109 0.16548 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.3716 eV 367.73 nm f=0.0010 =0.000 102 ->109 0.69920 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4659 eV 357.73 nm f=0.0584 =0.000 97 ->109 -0.11862 98 ->109 -0.11108 99 ->109 0.16912 101 ->109 0.65132 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11138 -24.78665 -24.77805 -19.25212 -14.48638 Alpha occ. eigenvalues -- -14.43385 -14.41980 -14.40100 -14.38859 -10.34664 Alpha occ. eigenvalues -- -10.33654 -10.31914 -10.31845 -10.31267 -10.30994 Alpha occ. eigenvalues -- -10.30347 -10.29848 -10.29342 -10.29091 -10.28556 Alpha occ. eigenvalues -- -10.27890 -10.27867 -10.26841 -10.26501 -10.26433 Alpha occ. eigenvalues -- -10.26170 -10.25714 -10.24290 -10.23169 -10.20098 Alpha occ. eigenvalues -- -8.09306 -6.02908 -6.02545 -6.02434 -1.26758 Alpha occ. eigenvalues -- -1.25387 -1.13138 -1.11298 -1.04681 -0.95770 Alpha occ. eigenvalues -- -0.95213 -0.92601 -0.90388 -0.88727 -0.87886 Alpha occ. eigenvalues -- -0.87557 -0.84359 -0.80976 -0.80770 -0.77805 Alpha occ. eigenvalues -- -0.76886 -0.75491 -0.70481 -0.69486 -0.66684 Alpha occ. eigenvalues -- -0.66339 -0.64772 -0.64044 -0.63572 -0.62452 Alpha occ. eigenvalues -- -0.61195 -0.59648 -0.58103 -0.57730 -0.56111 Alpha occ. eigenvalues -- -0.55589 -0.54559 -0.53340 -0.52376 -0.52203 Alpha occ. eigenvalues -- -0.50734 -0.49796 -0.49505 -0.48813 -0.48397 Alpha occ. eigenvalues -- -0.48380 -0.47037 -0.46747 -0.46255 -0.46021 Alpha occ. eigenvalues -- -0.45113 -0.44840 -0.44412 -0.43826 -0.43585 Alpha occ. eigenvalues -- -0.43228 -0.41555 -0.41126 -0.40253 -0.39935 Alpha occ. eigenvalues -- -0.39526 -0.39102 -0.38242 -0.37158 -0.36694 Alpha occ. eigenvalues -- -0.36263 -0.34994 -0.34856 -0.33992 -0.33814 Alpha occ. eigenvalues -- -0.31953 -0.31334 -0.30053 -0.29287 -0.28122 Alpha occ. eigenvalues -- -0.27261 -0.25245 -0.20645 Alpha virt. eigenvalues -- -0.16722 -0.08777 -0.04060 -0.02834 -0.01286 Alpha virt. eigenvalues -- -0.01136 -0.00763 -0.00458 0.00230 0.00424 Alpha virt. eigenvalues -- 0.01015 0.01270 0.01496 0.01660 0.01956 Alpha virt. eigenvalues -- 0.02137 0.02850 0.02964 0.03411 0.03645 Alpha virt. eigenvalues -- 0.03966 0.04214 0.04592 0.04850 0.05358 Alpha virt. eigenvalues -- 0.05484 0.05701 0.05959 0.06595 0.06606 Alpha virt. eigenvalues -- 0.07072 0.07252 0.07529 0.07773 0.08203 Alpha virt. eigenvalues -- 0.08364 0.08485 0.08932 0.09149 0.09345 Alpha virt. eigenvalues -- 0.09578 0.10094 0.10566 0.10609 0.10847 Alpha virt. eigenvalues -- 0.11118 0.11241 0.11447 0.11541 0.11988 Alpha virt. eigenvalues -- 0.12183 0.12377 0.12764 0.12947 0.13044 Alpha virt. eigenvalues -- 0.13276 0.13344 0.13500 0.13732 0.13813 Alpha virt. eigenvalues -- 0.13930 0.14177 0.14355 0.14618 0.14826 Alpha virt. eigenvalues -- 0.14923 0.15113 0.15451 0.15668 0.15726 Alpha virt. eigenvalues -- 0.16071 0.16231 0.16408 0.16840 0.16903 Alpha virt. eigenvalues -- 0.17195 0.17389 0.17804 0.18085 0.18211 Alpha virt. eigenvalues -- 0.18691 0.19021 0.19076 0.19378 0.19407 Alpha virt. eigenvalues -- 0.19542 0.19844 0.20084 0.20354 0.20696 Alpha virt. eigenvalues -- 0.20910 0.21172 0.21255 0.21638 0.21684 Alpha virt. eigenvalues -- 0.21850 0.22340 0.22609 0.22852 0.23189 Alpha virt. eigenvalues -- 0.23394 0.23535 0.23609 0.24029 0.24183 Alpha virt. eigenvalues -- 0.24544 0.24620 0.24699 0.25028 0.25317 Alpha virt. eigenvalues -- 0.25570 0.25695 0.25915 0.26252 0.26326 Alpha virt. eigenvalues -- 0.26500 0.26631 0.27009 0.27073 0.27398 Alpha virt. eigenvalues -- 0.27572 0.27843 0.28088 0.28675 0.28755 Alpha virt. eigenvalues -- 0.28852 0.28923 0.29312 0.29522 0.29757 Alpha virt. eigenvalues -- 0.30101 0.30293 0.30700 0.30900 0.31185 Alpha virt. eigenvalues -- 0.31236 0.31583 0.31810 0.32117 0.32451 Alpha virt. eigenvalues -- 0.32675 0.33063 0.33418 0.33530 0.34172 Alpha virt. eigenvalues -- 0.34461 0.34588 0.34991 0.35177 0.35461 Alpha virt. eigenvalues -- 0.35887 0.36216 0.36517 0.36672 0.36827 Alpha virt. eigenvalues -- 0.37289 0.37566 0.37874 0.38046 0.38512 Alpha virt. eigenvalues -- 0.38980 0.39116 0.39534 0.39799 0.40203 Alpha virt. eigenvalues -- 0.40816 0.41321 0.41469 0.41810 0.41860 Alpha virt. eigenvalues -- 0.42217 0.42832 0.43151 0.43430 0.43790 Alpha virt. eigenvalues -- 0.44034 0.44707 0.44815 0.44906 0.45245 Alpha virt. eigenvalues -- 0.45615 0.46016 0.46336 0.46714 0.47293 Alpha virt. eigenvalues -- 0.47385 0.47983 0.48054 0.48588 0.49083 Alpha virt. eigenvalues -- 0.49212 0.49495 0.49760 0.50123 0.51178 Alpha virt. eigenvalues -- 0.51302 0.51584 0.51804 0.52260 0.52649 Alpha virt. eigenvalues -- 0.52933 0.53422 0.53763 0.54189 0.54304 Alpha virt. eigenvalues -- 0.54781 0.55425 0.55562 0.55852 0.56609 Alpha virt. eigenvalues -- 0.57271 0.57429 0.58015 0.58200 0.58496 Alpha virt. eigenvalues -- 0.58650 0.58980 0.59207 0.59340 0.59957 Alpha virt. eigenvalues -- 0.60134 0.60598 0.60993 0.61382 0.61639 Alpha virt. eigenvalues -- 0.62325 0.62608 0.62648 0.62939 0.63223 Alpha virt. eigenvalues -- 0.63910 0.64645 0.64835 0.65069 0.65578 Alpha virt. eigenvalues -- 0.65723 0.66196 0.66318 0.66957 0.67344 Alpha virt. eigenvalues -- 0.67695 0.67776 0.68489 0.68717 0.69055 Alpha virt. eigenvalues -- 0.69356 0.69733 0.69883 0.70463 0.70684 Alpha virt. eigenvalues -- 0.70972 0.71378 0.71644 0.71796 0.71994 Alpha virt. eigenvalues -- 0.72967 0.73146 0.73833 0.73964 0.74131 Alpha virt. eigenvalues -- 0.74476 0.74659 0.75115 0.75467 0.75916 Alpha virt. eigenvalues -- 0.76132 0.76184 0.76296 0.76949 0.77326 Alpha virt. eigenvalues -- 0.77380 0.77696 0.78002 0.78441 0.78799 Alpha virt. eigenvalues -- 0.79218 0.79429 0.79949 0.80315 0.80417 Alpha virt. eigenvalues -- 0.80859 0.80998 0.81461 0.81792 0.82269 Alpha virt. eigenvalues -- 0.82492 0.83262 0.83629 0.83946 0.84210 Alpha virt. eigenvalues -- 0.84516 0.84970 0.85546 0.85763 0.86115 Alpha virt. eigenvalues -- 0.86488 0.87266 0.87493 0.87745 0.88246 Alpha virt. eigenvalues -- 0.88566 0.88895 0.89280 0.89448 0.89820 Alpha virt. eigenvalues -- 0.89970 0.90396 0.90475 0.90897 0.91237 Alpha virt. eigenvalues -- 0.91601 0.91668 0.91882 0.92430 0.92702 Alpha virt. eigenvalues -- 0.93440 0.93807 0.94351 0.94625 0.94994 Alpha virt. eigenvalues -- 0.95143 0.95407 0.95915 0.96011 0.96713 Alpha virt. eigenvalues -- 0.96926 0.97091 0.97224 0.98163 0.98759 Alpha virt. eigenvalues -- 0.99088 0.99744 1.00363 1.00804 1.00988 Alpha virt. eigenvalues -- 1.01161 1.01493 1.02189 1.02714 1.03173 Alpha virt. eigenvalues -- 1.03684 1.04041 1.05232 1.05626 1.05765 Alpha virt. eigenvalues -- 1.06228 1.06387 1.07091 1.07267 1.07559 Alpha virt. eigenvalues -- 1.09044 1.09422 1.09884 1.10239 1.10641 Alpha virt. eigenvalues -- 1.10820 1.11342 1.11957 1.12503 1.12977 Alpha virt. eigenvalues -- 1.13485 1.13651 1.13929 1.15177 1.15800 Alpha virt. eigenvalues -- 1.16094 1.17074 1.17772 1.18525 1.19024 Alpha virt. eigenvalues -- 1.19462 1.20192 1.20295 1.21444 1.21848 Alpha virt. eigenvalues -- 1.22330 1.22493 1.23601 1.24195 1.24383 Alpha virt. eigenvalues -- 1.25062 1.25489 1.26184 1.26349 1.27548 Alpha virt. eigenvalues -- 1.28338 1.28402 1.28760 1.30032 1.30390 Alpha virt. eigenvalues -- 1.30588 1.31202 1.32399 1.32567 1.32829 Alpha virt. eigenvalues -- 1.32878 1.33490 1.33949 1.35511 1.36224 Alpha virt. eigenvalues -- 1.36813 1.37001 1.37553 1.39464 1.40301 Alpha virt. eigenvalues -- 1.40997 1.41234 1.41960 1.42263 1.43063 Alpha virt. eigenvalues -- 1.43245 1.43871 1.44096 1.44631 1.45710 Alpha virt. eigenvalues -- 1.46059 1.46135 1.46601 1.47142 1.48148 Alpha virt. eigenvalues -- 1.48650 1.49835 1.50586 1.50920 1.51579 Alpha virt. eigenvalues -- 1.52089 1.52563 1.53251 1.53772 1.54483 Alpha virt. eigenvalues -- 1.55465 1.55879 1.56121 1.56527 1.57489 Alpha virt. eigenvalues -- 1.57965 1.58190 1.60007 1.60460 1.62040 Alpha virt. eigenvalues -- 1.63078 1.63116 1.63991 1.64712 1.64955 Alpha virt. eigenvalues -- 1.67505 1.68272 1.68703 1.69754 1.70081 Alpha virt. eigenvalues -- 1.70873 1.71568 1.72030 1.73655 1.73767 Alpha virt. eigenvalues -- 1.74842 1.75062 1.75766 1.77281 1.77466 Alpha virt. eigenvalues -- 1.78566 1.79824 1.80432 1.81167 1.81399 Alpha virt. eigenvalues -- 1.82026 1.83147 1.84705 1.85357 1.86464 Alpha virt. eigenvalues -- 1.87595 1.87920 1.88336 1.89122 1.89772 Alpha virt. eigenvalues -- 1.91384 1.92694 1.96445 1.96944 1.97553 Alpha virt. eigenvalues -- 1.97857 1.98412 1.98743 2.00186 2.00671 Alpha virt. eigenvalues -- 2.01814 2.03177 2.04158 2.04822 2.05289 Alpha virt. eigenvalues -- 2.05545 2.06588 2.06941 2.08016 2.08458 Alpha virt. eigenvalues -- 2.09616 2.10704 2.11277 2.12695 2.13935 Alpha virt. eigenvalues -- 2.14260 2.15372 2.15980 2.16473 2.17983 Alpha virt. eigenvalues -- 2.20022 2.21553 2.24092 2.24761 2.25795 Alpha virt. eigenvalues -- 2.26526 2.27926 2.29929 2.30762 2.30992 Alpha virt. eigenvalues -- 2.31402 2.33114 2.33984 2.37066 2.37300 Alpha virt. eigenvalues -- 2.39076 2.40994 2.42696 2.44919 2.45155 Alpha virt. eigenvalues -- 2.45949 2.47241 2.47803 2.48364 2.51376 Alpha virt. eigenvalues -- 2.51774 2.53808 2.54360 2.55718 2.56693 Alpha virt. eigenvalues -- 2.57221 2.59513 2.60985 2.62122 2.63803 Alpha virt. eigenvalues -- 2.65955 2.66723 2.66926 2.69281 2.71458 Alpha virt. eigenvalues -- 2.73398 2.74061 2.74870 2.75696 2.79351 Alpha virt. eigenvalues -- 2.80737 2.81320 2.82540 2.83491 2.84537 Alpha virt. eigenvalues -- 2.85104 2.86795 2.88246 2.89132 2.90451 Alpha virt. eigenvalues -- 2.91406 2.91718 2.92102 2.92637 2.93103 Alpha virt. eigenvalues -- 2.94257 2.95509 2.95934 2.96470 2.96891 Alpha virt. eigenvalues -- 2.98832 2.99028 2.99831 3.00868 3.01790 Alpha virt. eigenvalues -- 3.03440 3.04645 3.05993 3.06547 3.07445 Alpha virt. eigenvalues -- 3.08811 3.09686 3.10600 3.14098 3.14558 Alpha virt. eigenvalues -- 3.15404 3.16018 3.16483 3.16654 3.17258 Alpha virt. eigenvalues -- 3.17893 3.18592 3.19320 3.22432 3.23084 Alpha virt. eigenvalues -- 3.23565 3.24776 3.25051 3.25837 3.26946 Alpha virt. eigenvalues -- 3.27589 3.28978 3.29289 3.29785 3.30500 Alpha virt. eigenvalues -- 3.31265 3.32992 3.33862 3.34148 3.34311 Alpha virt. eigenvalues -- 3.35138 3.36981 3.37023 3.38093 3.39357 Alpha virt. eigenvalues -- 3.40477 3.40858 3.41516 3.42217 3.42495 Alpha virt. eigenvalues -- 3.42905 3.43463 3.43742 3.44251 3.44546 Alpha virt. eigenvalues -- 3.44779 3.45669 3.46037 3.47285 3.48019 Alpha virt. eigenvalues -- 3.48392 3.48883 3.49128 3.49871 3.49964 Alpha virt. eigenvalues -- 3.50638 3.51587 3.52448 3.53568 3.53935 Alpha virt. eigenvalues -- 3.54990 3.55363 3.55650 3.56461 3.57087 Alpha virt. eigenvalues -- 3.58053 3.58497 3.58907 3.60198 3.60739 Alpha virt. eigenvalues -- 3.61006 3.61630 3.61733 3.62478 3.63132 Alpha virt. eigenvalues -- 3.63386 3.64167 3.65079 3.65743 3.66069 Alpha virt. eigenvalues -- 3.66373 3.66699 3.67230 3.67661 3.68094 Alpha virt. eigenvalues -- 3.68811 3.69782 3.70963 3.71940 3.72555 Alpha virt. eigenvalues -- 3.73064 3.73532 3.74008 3.75064 3.76484 Alpha virt. eigenvalues -- 3.77550 3.77865 3.78679 3.79105 3.79887 Alpha virt. eigenvalues -- 3.80926 3.83113 3.84018 3.85054 3.85438 Alpha virt. eigenvalues -- 3.85706 3.86735 3.87819 3.88891 3.90024 Alpha virt. eigenvalues -- 3.90198 3.90821 3.92664 3.93259 3.94235 Alpha virt. eigenvalues -- 3.94860 3.95741 3.97615 3.98988 4.00281 Alpha virt. eigenvalues -- 4.01227 4.01767 4.02334 4.03087 4.03196 Alpha virt. eigenvalues -- 4.03959 4.05048 4.05913 4.08245 4.08688 Alpha virt. eigenvalues -- 4.08768 4.09519 4.09898 4.11414 4.13989 Alpha virt. eigenvalues -- 4.14080 4.15187 4.15470 4.16524 4.17581 Alpha virt. eigenvalues -- 4.19425 4.21952 4.22557 4.26018 4.27787 Alpha virt. eigenvalues -- 4.30942 4.33622 4.42314 4.42742 4.47545 Alpha virt. eigenvalues -- 4.51612 4.54920 4.55333 4.57375 4.65529 Alpha virt. eigenvalues -- 4.65561 4.67279 4.69296 4.76230 4.80112 Alpha virt. eigenvalues -- 4.81064 4.81371 4.82959 4.84982 4.87991 Alpha virt. eigenvalues -- 4.88977 4.97347 4.99948 5.00598 5.02705 Alpha virt. eigenvalues -- 5.03671 5.04392 5.07594 5.09707 5.12341 Alpha virt. eigenvalues -- 5.13355 5.14398 5.15987 5.18258 5.18771 Alpha virt. eigenvalues -- 5.20421 5.24791 5.28085 5.29910 5.31149 Alpha virt. eigenvalues -- 5.34028 5.35855 5.39770 5.42786 5.49449 Alpha virt. eigenvalues -- 5.55779 5.57278 5.62405 5.63390 5.68244 Alpha virt. eigenvalues -- 5.77187 5.82436 5.93276 5.97242 6.41610 Alpha virt. eigenvalues -- 6.51616 6.55503 6.65403 6.82070 6.86240 Alpha virt. eigenvalues -- 6.98085 7.04455 7.16347 7.23106 7.44688 Alpha virt. eigenvalues -- 8.22183 8.27222 8.28448 8.29886 8.32820 Alpha virt. eigenvalues -- 8.35337 8.36191 8.36899 8.37585 8.40381 Alpha virt. eigenvalues -- 8.42540 8.44434 8.45111 8.46956 8.51064 Alpha virt. eigenvalues -- 8.52847 8.53788 8.55412 8.56009 8.58202 Alpha virt. eigenvalues -- 8.58622 8.58830 8.61263 8.67277 8.69241 Alpha virt. eigenvalues -- 8.70266 8.72220 8.74079 8.77666 8.78060 Alpha virt. eigenvalues -- 8.78807 8.79037 8.79977 8.80485 8.82994 Alpha virt. eigenvalues -- 8.87265 8.88572 8.91346 8.95676 9.00722 Alpha virt. eigenvalues -- 9.12306 9.19058 9.23271 9.25556 9.29665 Alpha virt. eigenvalues -- 9.32090 9.54170 9.61399 9.78908 9.81444 Alpha virt. eigenvalues -- 17.37201 17.79604 17.89811 23.79695 23.80441 Alpha virt. eigenvalues -- 23.92352 24.01114 24.03463 24.06855 24.13136 Alpha virt. eigenvalues -- 24.14157 24.14976 24.15473 24.15856 24.18755 Alpha virt. eigenvalues -- 24.19705 24.21257 24.26439 24.27285 24.29278 Alpha virt. eigenvalues -- 24.30307 24.30913 24.34647 24.35501 35.72384 Alpha virt. eigenvalues -- 35.73078 35.83433 35.84734 35.98646 50.22996 Alpha virt. eigenvalues -- 67.02417 67.06735 189.63576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.016655 -0.000056 -0.003228 -0.036044 -0.042364 0.001242 2 F -0.000056 9.364106 0.000225 0.000973 0.000725 0.000295 3 F -0.003228 0.000225 9.247865 -0.006187 0.000729 0.000118 4 O -0.036044 0.000973 -0.006187 8.403713 0.035135 -0.001603 5 H -0.042364 0.000725 0.000729 0.035135 0.659651 -0.001226 6 N 0.001242 0.000295 0.000118 -0.001603 -0.001226 7.043414 7 N 0.002935 -0.000567 -0.010716 0.008648 0.002821 -0.023921 8 N 0.015537 0.000551 -0.008037 0.019778 -0.043843 0.075527 9 N -0.068575 -0.000012 -0.002242 0.009444 0.008262 -0.000027 10 N 0.000025 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.001433 -0.002126 0.000783 0.001774 -0.002372 0.228501 12 C -0.008216 -0.001451 -0.001327 -0.007763 0.032141 0.168005 13 C -0.141598 -0.000888 0.070245 -0.138403 0.035062 -0.030170 14 C -0.792979 0.026481 -0.234786 0.459339 -0.214334 0.040020 15 C -0.120405 0.016819 -0.376844 -0.172549 0.210654 -0.035452 16 C -0.073631 -0.204583 0.011385 -0.030681 0.030272 0.001830 17 C -0.035915 0.500191 -0.052287 0.152336 -0.124288 -0.010661 18 C -0.018081 -0.315240 0.107185 0.012340 0.041266 -0.001470 19 C 0.054701 0.045289 -0.292039 0.025512 -0.032339 0.001781 20 C 0.150974 -0.083573 0.692033 0.004832 0.025740 0.025616 21 C -0.096617 0.005610 0.047348 0.001361 -0.085143 0.030344 22 C -0.261158 -0.000045 0.094282 -0.291063 0.052656 0.015584 23 C -3.296697 -0.000050 0.000788 0.092992 0.037489 -0.000235 24 C 2.270629 -0.000065 0.000824 -0.111796 0.083903 0.000697 25 C 0.399747 -0.000003 -0.000764 -0.007148 0.003202 0.000011 26 C -0.371002 -0.000001 0.000057 -0.002113 0.005006 -0.000001 27 C -0.132254 0.000000 0.000001 0.000004 -0.000031 -0.000000 28 C -0.024991 -0.000000 -0.000006 -0.000082 0.000149 0.000000 29 C 0.006979 0.000000 0.000012 0.000432 -0.000143 0.000000 30 C 0.383618 0.000001 0.000354 -0.000797 -0.002748 0.000007 31 C -0.011111 -0.000000 -0.000000 -0.000000 0.000013 0.000000 32 H 0.000083 0.000061 0.000298 -0.000323 -0.000506 -0.021348 33 H -0.001402 0.000010 0.000076 -0.002002 -0.004816 -0.004189 34 H 0.032842 -0.026405 -0.003342 0.001842 -0.029567 -0.000337 35 H -0.000070 -0.011330 -0.002470 -0.000475 0.000272 0.000035 36 H 0.065358 -0.000424 0.030781 0.017497 0.001661 -0.000748 37 H -0.252390 0.000000 -0.000013 0.004214 0.001581 -0.000002 38 H 0.016919 -0.000000 0.000005 -0.000389 -0.000032 0.000000 39 H -0.000256 0.000000 -0.000000 0.000006 0.000003 -0.000000 40 H -0.000540 -0.000000 0.000003 0.000005 0.000002 -0.000000 41 H 0.008102 0.000001 -0.000015 -0.000334 -0.000367 0.000004 42 H 0.008842 0.000101 -0.022345 0.010607 -0.004118 0.003637 43 H -0.024258 -0.000114 0.003957 0.001917 -0.004777 -0.001619 7 8 9 10 11 12 1 S 0.002935 0.015537 -0.068575 0.000025 -0.001433 -0.008216 2 F -0.000567 0.000551 -0.000012 0.000000 -0.002126 -0.001451 3 F -0.010716 -0.008037 -0.002242 0.000000 0.000783 -0.001327 4 O 0.008648 0.019778 0.009444 0.000000 0.001774 -0.007763 5 H 0.002821 -0.043843 0.008262 -0.000000 -0.002372 0.032141 6 N -0.023921 0.075527 -0.000027 -0.000000 0.228501 0.168005 7 N 7.227130 -0.024402 0.000293 -0.000000 0.253114 -0.134325 8 N -0.024402 6.651217 -0.001681 -0.000000 -0.097947 0.320217 9 N 0.000293 -0.001681 7.349707 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0.175578 -0.589532 0.251894 -0.365079 25 C 7.321499 0.745312 -1.084853 -0.241767 -0.582519 0.469298 26 C 0.745312 9.312816 -0.443109 1.069826 -1.384432 0.393860 27 C -1.084853 -0.443109 8.540185 -0.500882 -0.641538 -0.827958 28 C -0.241767 1.069826 -0.500882 9.290356 -0.374198 0.870474 29 C -0.582519 -1.384432 -0.641538 -0.374198 8.991602 -1.394112 30 C 0.469298 0.393860 -0.827958 0.870474 -1.394112 8.326766 31 C -1.102570 -0.611546 0.772200 -4.649783 -0.069650 -0.125483 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000210 -0.000044 -0.000005 -0.000004 0.000006 -0.000085 34 H 0.000080 -0.000726 -0.000089 0.000018 0.000000 0.001068 35 H -0.000027 -0.000013 -0.000001 -0.000000 0.000006 0.000009 36 H 0.041080 0.014290 0.001971 0.003743 -0.025828 0.002816 37 H -0.053338 -0.071511 -0.017523 -0.006082 0.041234 -0.042897 38 H -0.138586 0.653955 0.026411 0.096675 -0.111204 0.087579 39 H 0.073329 -0.064252 0.390474 -0.108707 0.068865 -0.046720 40 H 0.025879 -0.021060 0.053952 -0.077135 0.435619 -0.100304 41 H -0.101427 0.029013 -0.022612 0.022637 -0.005093 0.472983 42 H -0.001381 0.000048 -0.000264 0.000035 0.000364 0.001693 43 H 0.000828 0.002753 0.000650 -0.000016 -0.000435 -0.004046 31 32 33 34 35 36 1 S -0.011111 0.000083 -0.001402 0.032842 -0.000070 0.065358 2 F -0.000000 0.000061 0.000010 -0.026405 -0.011330 -0.000424 3 F -0.000000 0.000298 0.000076 -0.003342 -0.002470 0.030781 4 O -0.000000 -0.000323 -0.002002 0.001842 -0.000475 0.017497 5 H 0.000013 -0.000506 -0.004816 -0.029567 0.000272 0.001661 6 N 0.000000 -0.021348 -0.004189 -0.000337 0.000035 -0.000748 7 N 0.000000 -0.064869 -0.004097 -0.000086 -0.000680 -0.008935 8 N -0.000000 0.033133 -0.046903 0.023265 -0.000535 -0.009590 9 N -0.004738 -0.000010 0.000135 -0.001223 0.000025 -0.064141 10 N -0.297631 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.398699 -0.026345 0.000722 0.000266 0.000158 12 C 0.000000 -0.027541 0.398108 -0.006919 0.000177 0.003389 13 C 0.000055 0.037746 0.087288 -0.095701 -0.000283 0.209128 14 C -0.000190 -0.012644 -0.007190 -0.111182 0.008922 -0.254896 15 C -0.000104 0.006793 -0.032065 -0.137707 -0.012295 -0.075785 16 C 0.000042 -0.008998 0.004676 0.441335 0.004720 -0.008936 17 C 0.000003 0.007786 0.016585 -0.056640 -0.149104 0.023537 18 C 0.000001 -0.003009 0.000034 -0.056893 0.445687 0.014667 19 C -0.000018 -0.002164 -0.005752 0.070704 -0.102684 0.028677 20 C -0.000012 -0.010827 -0.014728 0.072316 0.078822 0.110709 21 C 0.000838 0.000588 -0.002774 0.073675 -0.001950 0.092604 22 C 0.000076 0.000612 0.004235 0.047518 -0.000793 -0.063083 23 C 0.014900 0.000042 0.000453 -0.013422 -0.000034 -0.062218 24 C 0.084714 0.000135 -0.001333 0.002779 -0.000257 -0.026441 25 C -1.102570 0.000006 -0.000210 0.000080 -0.000027 0.041080 26 C -0.611546 0.000003 -0.000044 -0.000726 -0.000013 0.014290 27 C 0.772200 0.000000 -0.000005 -0.000089 -0.000001 0.001971 28 C -4.649783 0.000000 -0.000004 0.000018 -0.000000 0.003743 29 C -0.069650 -0.000001 0.000006 0.000000 0.000006 -0.025828 30 C -0.125483 -0.000005 -0.000085 0.001068 0.000009 0.002816 31 C 12.870598 -0.000000 -0.000000 -0.000000 -0.000000 -0.000040 32 H -0.000000 0.676789 0.003358 -0.000138 -0.000184 0.000472 33 H -0.000000 0.003358 0.653511 -0.000657 0.000005 -0.000070 34 H -0.000000 -0.000138 -0.000657 0.792214 0.001440 -0.005032 35 H -0.000000 -0.000184 0.000005 0.001440 0.693811 -0.000076 36 H -0.000040 0.000472 -0.000070 -0.005032 -0.000076 0.932621 37 H 0.003557 -0.000000 0.000209 -0.000483 -0.000002 -0.003426 38 H 0.013619 0.000000 -0.000013 0.000006 -0.000000 0.001519 39 H -0.056690 -0.000000 0.000000 -0.000000 0.000000 -0.000118 40 H -0.026907 0.000000 0.000000 -0.000004 0.000000 0.000309 41 H 0.013093 -0.000001 -0.000027 0.000230 -0.000004 -0.012313 42 H 0.000011 -0.002018 0.009328 0.005667 -0.000009 -0.048094 43 H 0.000004 0.000878 -0.012864 -0.005327 0.000020 0.004712 37 38 39 40 41 42 1 S -0.252390 0.016919 -0.000256 -0.000540 0.008102 0.008842 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000101 3 F -0.000013 0.000005 -0.000000 0.000003 -0.000015 -0.022345 4 O 0.004214 -0.000389 0.000006 0.000005 -0.000334 0.010607 5 H 0.001581 -0.000032 0.000003 0.000002 -0.000367 -0.004118 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000004 0.003637 7 N 0.000057 -0.000004 0.000000 -0.000000 0.000056 0.021017 8 N 0.000101 -0.000014 0.000000 -0.000001 0.000109 0.012904 9 N 0.013216 0.004049 -0.000260 0.001242 -0.030216 0.000648 10 N 0.000013 -0.000097 -0.004860 -0.004336 -0.000370 -0.000000 11 C -0.000012 0.000001 -0.000000 0.000000 -0.000001 0.002724 12 C -0.000094 -0.000019 0.000000 0.000001 -0.000086 -0.021785 13 C -0.002876 0.001068 -0.000027 0.000086 -0.004387 0.070485 14 C 0.038645 -0.015174 0.000672 0.001613 -0.025565 -0.126525 15 C 0.000599 -0.000445 0.000014 0.000314 -0.008632 -0.234760 16 C 0.003129 -0.000461 0.000012 0.000020 0.000247 0.018706 17 C 0.000607 -0.000118 0.000004 0.000026 -0.000750 -0.001819 18 C 0.000109 0.000004 -0.000001 -0.000014 0.000080 0.010331 19 C -0.000017 -0.000067 0.000004 -0.000050 0.001871 -0.013524 20 C -0.000050 0.000137 -0.000016 -0.000333 0.006453 0.100201 21 C 0.012857 -0.000329 0.000320 0.002583 -0.023086 0.226943 22 C 0.148495 -0.147791 0.013217 0.007865 0.020742 0.164802 23 C 0.704958 -0.155919 0.022041 0.006320 -0.017938 -0.004539 24 C -0.357970 0.033214 0.019357 0.007154 0.012381 0.029293 25 C -0.053338 -0.138586 0.073329 0.025879 -0.101427 -0.001381 26 C -0.071511 0.653955 -0.064252 -0.021060 0.029013 0.000048 27 C -0.017523 0.026411 0.390474 0.053952 -0.022612 -0.000264 28 C -0.006082 0.096675 -0.108707 -0.077135 0.022637 0.000035 29 C 0.041234 -0.111204 0.068865 0.435619 -0.005093 0.000364 30 C -0.042897 0.087579 -0.046720 -0.100304 0.472983 0.001693 31 C 0.003557 0.013619 -0.056690 -0.026907 0.013093 0.000011 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.002018 33 H 0.000209 -0.000013 0.000000 0.000000 -0.000027 0.009328 34 H -0.000483 0.000006 -0.000000 -0.000004 0.000230 0.005667 35 H -0.000002 -0.000000 0.000000 0.000000 -0.000004 -0.000009 36 H -0.003426 0.001519 -0.000118 0.000309 -0.012313 -0.048094 37 H 0.853892 -0.062146 0.003900 0.000066 -0.003351 -0.000053 38 H -0.062146 0.753805 -0.024664 0.000931 0.000622 0.000031 39 H 0.003900 -0.024664 0.652586 0.000080 0.001042 -0.000001 40 H 0.000066 0.000931 0.000080 0.649665 -0.021380 -0.000011 41 H -0.003351 0.000622 0.001042 -0.021380 0.713727 0.000535 42 H -0.000053 0.000031 -0.000001 -0.000011 0.000535 0.780863 43 H 0.000674 0.000000 -0.000002 0.000010 -0.000331 -0.061672 43 1 S -0.024258 2 F -0.000114 3 F 0.003957 4 O 0.001917 5 H -0.004777 6 N -0.001619 7 N 0.014081 8 N -0.060086 9 N -0.002576 10 N 0.000000 11 C -0.011303 12 C 0.002597 13 C 0.518377 14 C -0.006505 15 C 0.022140 16 C -0.014941 17 C 0.003919 18 C -0.004070 19 C 0.000201 20 C -0.032811 21 C -0.017913 22 C -0.057042 23 C 0.029310 24 C -0.021290 25 C 0.000828 26 C 0.002753 27 C 0.000650 28 C -0.000016 29 C -0.000435 30 C -0.004046 31 C 0.000004 32 H 0.000878 33 H -0.012864 34 H -0.005327 35 H 0.000020 36 H 0.004712 37 H 0.000674 38 H 0.000000 39 H -0.000002 40 H 0.000010 41 H -0.000331 42 H -0.061672 43 H 0.646153 Mulliken charges: 1 1 S -0.619915 2 F -0.314508 3 F -0.292704 4 O -0.454947 5 H 0.324615 6 N -0.503656 7 N -0.363548 8 N 0.331133 9 N -0.154850 10 N -0.325844 11 C 0.312363 12 C 0.400875 13 C -0.334645 14 C 1.320552 15 C 1.457152 16 C -0.203002 17 C -0.309553 18 C 0.375403 19 C -0.838658 20 C -0.696153 21 C -0.437388 22 C 0.753988 23 C 0.973679 24 C -0.483513 25 C 0.857709 26 C -0.541214 27 C -0.503705 28 C 1.164200 29 C -0.356011 30 C -0.055281 31 C -0.817253 32 H -0.012896 33 H -0.010441 34 H -0.015843 35 H 0.049061 36 H 0.068495 37 H 0.042125 38 H -0.033079 39 H 0.060650 40 H 0.058328 41 H -0.025642 42 H 0.063107 43 H 0.090815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.619915 2 F -0.314508 3 F -0.292704 4 O -0.130332 6 N -0.503656 7 N -0.363548 8 N 0.331133 9 N -0.154850 10 N -0.325844 11 C 0.299467 12 C 0.390434 13 C -0.180723 14 C 1.320552 15 C 1.457152 16 C -0.218845 17 C -0.309553 18 C 0.424464 19 C -0.838658 20 C -0.696153 21 C -0.368893 22 C 0.753988 23 C 1.015804 24 C -0.483513 25 C 0.857709 26 C -0.574294 27 C -0.443055 28 C 1.164200 29 C -0.297683 30 C -0.080924 31 C -0.817253 Electronic spatial extent (au): = 101881.2243 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4631 Y= -14.2727 Z= 12.3259 Tot= 18.9150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.3042 YY= -401.7638 ZZ= -117.7676 XY= -8.1490 XZ= 54.7790 YZ= -16.5199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.9744 YY= -167.4853 ZZ= 116.5109 XY= -8.1490 XZ= 54.7790 YZ= -16.5199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.7860 YYY= -6828.8432 ZZZ= -4608.9529 XYY= -608.8234 XXY= -1421.0374 XXZ= -1131.0283 XZZ= 223.2033 YZZ= -1997.4027 YYZ= -2099.7415 XYZ= 279.5786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7958.2335 YYYY= -95784.2575 ZZZZ= -106772.7486 XXXY= -8459.9959 XXXZ= -5363.0569 YYYX= -11688.2933 YYYZ= -40468.1061 ZZZX= 541.5154 ZZZY= -49114.8793 XXYY= -12793.9034 XXZZ= -12295.2296 YYZZ= -34599.0656 XXYZ= -8982.9845 YYXZ= -636.0350 ZZXY= 970.7008 N-N= 2.805649713537D+03 E-N=-9.721304734217D+03 KE= 1.747820312545D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_PBE1PBE _dmso_UV\\0,1\S,0,2.200556,5.357616,7.722624\F,0,-0.349273,7.418364,1. 467876\F,0,2.951195,10.149377,4.81436\O,0,2.728573,5.925816,5.047721\H ,0,1.784021,5.732447,4.979503\N,0,5.158694,6.08778,1.633258\N,0,4.9061 73,8.149782,2.526321\N,0,4.745483,7.199081,3.47196\N,0,1.882066,7.7281 77,8.746225\N,0,-0.104265,9.145839,15.943134\C,0,5.152404,7.433117,1.4 45584\C,0,4.894378,5.97983,2.922173\C,0,4.413077,7.549072,4.82908\C,0, 2.91296,7.317261,5.134859\C,0,2.013692,8.094612,4.122447\C,0,1.193535, 7.391199,3.235084\C,0,0.434196,8.105915,2.321362\C,0,0.418135,9.50138, 2.304883\C,0,1.256969,10.200115,3.158822\C,0,2.044466,9.486402,4.02304 2\C,0,2.561179,7.842536,6.470702\C,0,2.205307,7.122093,7.59321\C,0,1.7 69987,5.505041,9.34034\C,0,1.643153,6.851893,9.72552\C,0,1.271008,7.32 1207,11.068526\C,0,1.071099,6.427688,12.12876\C,0,0.717326,6.892784,13 .385144\C,0,0.559203,8.268424,13.596466\C,0,0.758812,9.171297,12.54311 5\C,0,1.11184,8.695863,11.291643\C,0,0.193364,8.752271,14.891045\H,0,5 .340877,7.899642,0.487926\H,0,4.803289,5.067383,3.493333\H,0,1.167856, 6.30845,3.197796\H,0,-0.296793,9.996267,1.6469\H,0,2.574914,8.920615,6 .595638\H,0,1.620319,4.621948,9.947138\H,0,1.193002,5.359508,11.987039 \H,0,0.56428,6.196945,14.202524\H,0,0.636008,10.235716,12.71057\H,0,1. 267632,9.3858,10.47004\H,0,4.666987,8.597255,4.971202\H,0,4.997318,6.9 32189,5.516105\\Version=ES64L-G16RevA.03\HF=-1753.4972538\RMSD=5.447e- 09\PG=C01 [X(C21H13F2N5O1S1)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 14 hours 58 minutes 21.8 seconds. Elapsed time: 0 days 3 hours 44 minutes 49.5 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 06:34:48 2023.