Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_opt_water_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-23794.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 23796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=wat er) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=1/2; 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_GALJUC_2113413_opt_water_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97676 7.9836 6.71072 F -1.98889 10.82499 2.78535 F 2.38946 9.33444 -0.08252 O 1.10486 8.42692 4.47202 N 1.12062 11.2488 5.07433 N 2.16723 10.97484 5.90158 N 2.65785 12.7357 4.55512 N -0.49062 7.36952 6.50579 N 3.75641 4.15967 12.00703 C 3.05676 11.89144 5.54893 C 1.43593 12.29784 4.28414 C -0.0947 10.45006 5.11023 C -0.04128 9.19988 4.17393 C -1.34632 8.34024 4.38125 C -1.37215 7.10754 3.45351 C -1.47124 7.89125 5.8185 C -2.19011 7.27193 8.07293 C -0.87023 7.01747 7.79191 C 2.97325 4.64515 11.29524 C 0.11763 6.41398 8.70384 C -0.12871 6.31942 10.08578 C 0.80025 5.73872 10.9376 C 2.00992 5.24196 10.42008 C 2.27113 5.33677 9.04256 C 1.33238 5.9169 8.19919 C 0.0815 9.64629 2.71363 C 1.19495 9.28123 1.94824 C 1.29957 9.70427 0.62929 C 0.33204 10.48907 0.01566 C -0.78333 10.86082 0.76555 C -0.88535 10.4379 2.08369 H 4.02337 11.95714 6.02985 H 0.75643 12.70546 3.54955 H 0.92733 7.98142 5.3251 H -2.20416 8.97428 4.14573 H -2.74064 7.06811 8.97921 H -1.04672 6.71618 10.50499 H 0.59976 5.67424 12.00121 H 3.20294 4.95406 8.64108 H 1.53259 5.98141 7.13651 H 1.97124 8.66903 2.38716 H 0.4495 10.79855 -1.01631 H -1.57218 11.47192 0.34214 H -0.93534 11.08978 4.84016 H -0.22187 10.12654 6.14344 H -0.49354 6.48224 3.62659 H -2.26786 6.5107 3.64351 H -1.38226 7.41337 2.40494 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976755 7.983600 6.710723 2 9 0 -1.988890 10.824989 2.785352 3 9 0 2.389464 9.334438 -0.082515 4 8 0 1.104858 8.426924 4.472020 5 7 0 1.120622 11.248797 5.074328 6 7 0 2.167229 10.974842 5.901580 7 7 0 2.657847 12.735703 4.555116 8 7 0 -0.490618 7.369523 6.505791 9 7 0 3.756411 4.159668 12.007027 10 6 0 3.056763 11.891439 5.548933 11 6 0 1.435927 12.297844 4.284144 12 6 0 -0.094698 10.450058 5.110233 13 6 0 -0.041278 9.199882 4.173927 14 6 0 -1.346324 8.340243 4.381246 15 6 0 -1.372150 7.107537 3.453505 16 6 0 -1.471236 7.891247 5.818498 17 6 0 -2.190110 7.271929 8.072932 18 6 0 -0.870232 7.017472 7.791914 19 6 0 2.973251 4.645154 11.295238 20 6 0 0.117625 6.413976 8.703844 21 6 0 -0.128713 6.319415 10.085777 22 6 0 0.800252 5.738716 10.937604 23 6 0 2.009925 5.241963 10.420076 24 6 0 2.271128 5.336773 9.042564 25 6 0 1.332375 5.916901 8.199191 26 6 0 0.081500 9.646287 2.713626 27 6 0 1.194946 9.281230 1.948239 28 6 0 1.299568 9.704269 0.629293 29 6 0 0.332044 10.489069 0.015663 30 6 0 -0.783331 10.860821 0.765554 31 6 0 -0.885354 10.437896 2.083689 32 1 0 4.023366 11.957139 6.029847 33 1 0 0.756432 12.705463 3.549545 34 1 0 0.927330 7.981415 5.325099 35 1 0 -2.204161 8.974282 4.145732 36 1 0 -2.740638 7.068106 8.979211 37 1 0 -1.046715 6.716179 10.504987 38 1 0 0.599763 5.674235 12.001212 39 1 0 3.202942 4.954056 8.641076 40 1 0 1.532587 5.981407 7.136511 41 1 0 1.971238 8.669030 2.387158 42 1 0 0.449502 10.798545 -1.016305 43 1 0 -1.572178 11.471921 0.342138 44 1 0 -0.935335 11.089780 4.840159 45 1 0 -0.221870 10.126537 6.143436 46 1 0 -0.493544 6.482235 3.626594 47 1 0 -2.267864 6.510704 3.643511 48 1 0 -1.382260 7.413369 2.404936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945494 0.000000 3 F 8.761801 5.442094 0.000000 4 O 4.676312 4.262258 4.818463 0.000000 5 N 5.488880 3.884339 5.645154 2.885479 0.000000 6 N 6.005232 5.196793 6.208841 3.108723 1.361904 7 N 7.679705 5.326824 5.757452 4.580858 2.200802 8 N 2.569040 5.294028 7.453961 2.792824 4.437786 9 N 9.381301 12.746540 13.221339 9.056298 10.259895 10 C 7.281779 5.850924 6.220671 4.119774 2.094488 11 C 6.631195 4.018090 5.362716 3.889592 1.350669 12 C 4.117188 3.022186 5.863472 2.437072 1.454743 13 C 4.065919 2.891765 4.903459 1.414196 2.521663 14 C 2.865652 3.022206 5.905057 2.454393 3.876322 15 C 3.735199 3.827041 5.622479 2.985586 5.098138 16 C 1.752479 4.251445 7.197900 2.955709 4.306351 17 C 1.726528 6.373635 9.577983 5.015715 5.980640 18 C 2.557306 6.388603 8.831794 4.112084 5.408594 19 C 8.219828 11.628902 12.320043 8.021782 9.259593 20 C 4.001430 7.676131 9.533649 4.789042 6.128204 21 C 4.719306 8.778192 10.900722 6.121892 7.139626 22 C 6.096869 10.005433 11.700335 7.008782 8.052430 23 C 6.792853 10.268871 11.278157 6.807532 8.090113 24 C 6.323247 9.349918 9.963052 5.639068 7.212669 25 C 5.005535 8.026816 9.021289 4.499309 6.183747 26 C 5.300400 2.383484 3.639004 2.371931 3.036565 27 C 6.462831 3.636037 2.356622 2.665975 3.694493 28 C 7.630952 4.088834 1.353262 4.054143 4.709132 29 C 7.877141 3.629153 2.361311 4.970795 5.175822 30 C 6.959493 2.352497 3.621560 4.819440 4.726637 31 C 5.639767 1.363805 4.078540 3.702577 3.691263 32 H 8.078013 6.925008 6.849027 4.838071 3.136987 33 H 6.798950 3.414230 5.217515 4.390701 2.139970 34 H 4.142685 4.800059 5.762881 0.978641 3.282687 35 H 2.856139 2.306966 6.253733 3.369818 4.133992 36 H 2.457625 7.283075 10.656880 6.078569 6.901856 37 H 4.441604 8.795611 11.434938 6.629676 7.398245 38 H 6.790723 10.870302 12.752120 8.032506 8.906669 39 H 7.147941 9.783275 9.795434 5.817542 7.528713 40 H 4.952195 7.402275 8.005710 3.641843 5.671659 41 H 6.606486 4.526514 2.591711 2.270656 3.820946 42 H 8.908991 4.516531 2.603656 6.014631 6.144017 43 H 7.395951 2.561536 4.521479 5.787439 5.449273 44 H 4.161101 2.324290 6.194210 3.374717 2.075351 45 H 3.536013 3.858358 6.797717 2.728099 2.050547 46 H 4.234653 4.669396 5.495843 2.655457 5.236562 47 H 3.475592 4.407643 6.599049 3.966558 5.998216 48 H 4.626811 3.485953 4.909564 3.389083 5.300998 6 7 8 9 10 6 N 0.000000 7 N 2.270309 0.000000 8 N 4.519684 6.520265 0.000000 9 N 9.287011 11.414298 7.655326 0.000000 10 C 1.325059 1.363667 5.826424 10.098355 0.000000 11 C 2.213874 1.325984 5.738958 11.456766 2.095702 12 C 2.453149 3.620612 3.405001 10.097812 3.493099 13 C 3.318550 4.464595 2.998285 10.059009 4.328161 14 C 4.647320 5.948419 2.487614 10.083038 5.775955 15 C 5.785873 7.009328 3.187818 10.399750 6.847759 16 C 4.770104 6.489547 1.306208 8.919129 6.047890 17 C 6.116595 8.107437 2.313813 7.779742 7.432370 18 C 5.334820 7.458041 1.386420 6.880410 6.648895 19 C 8.355009 10.534975 6.508408 1.164337 9.248548 20 C 5.731933 7.976773 2.472745 5.406818 6.970982 21 C 6.667222 8.917504 3.748333 4.842509 7.859877 22 C 7.392373 9.651147 4.895594 3.517945 8.484434 23 C 7.301195 9.538013 5.108899 2.596149 8.308997 24 C 6.454796 8.662038 4.265505 3.518477 7.469024 25 C 5.617719 7.844248 2.881149 4.843907 6.759622 26 C 4.034647 4.424154 4.459988 11.400669 4.683147 27 C 4.409372 4.568290 5.221784 11.574572 4.821260 28 C 5.492195 5.142626 6.571836 12.893080 5.663418 29 C 6.184489 5.573451 7.247765 13.985007 6.325173 30 C 5.924320 5.451391 6.724966 13.852271 6.220065 31 C 4.917608 4.893071 5.396825 12.626748 5.446190 32 H 2.103950 2.155374 6.453588 9.828454 1.081627 33 H 3.243064 2.151155 6.226297 12.391912 3.154633 34 H 3.290940 5.117696 1.943971 8.201074 4.457900 35 H 5.118036 6.160763 3.328868 10.977654 6.177062 36 H 6.987242 8.990991 3.357268 7.735524 8.284999 37 H 7.046772 9.239016 4.090192 5.644634 8.257380 38 H 8.231579 10.466345 5.853425 3.501196 9.290984 39 H 6.695327 8.806034 4.902684 3.502429 7.596710 40 H 5.182877 7.317809 2.533384 5.655621 6.306504 41 H 4.207891 4.659324 4.971176 10.773257 4.643178 42 H 7.130133 6.298420 8.320093 14.987245 7.148047 43 H 6.718456 6.102413 7.482651 14.762538 6.979528 44 H 3.281117 3.962483 4.100295 11.018300 4.133021 45 H 2.546745 4.198009 2.793681 9.263474 3.770643 46 H 5.695506 7.063942 3.012817 9.679261 6.749782 47 H 6.685615 7.990261 3.476898 10.572022 7.806061 48 H 6.124498 7.019471 4.196899 11.366295 7.045761 11 12 13 14 15 11 C 0.000000 12 C 2.537627 0.000000 13 C 3.433897 1.562838 0.000000 14 C 4.838694 2.559162 1.576422 0.000000 15 C 5.959408 3.943232 2.582273 1.543028 0.000000 16 C 5.497630 2.990654 2.542031 1.510925 2.493434 17 C 7.263806 4.823779 4.851466 3.934694 4.694165 18 C 6.745750 4.424422 4.305799 3.689044 4.368275 19 C 10.492019 9.020172 8.974742 8.950737 9.297237 20 C 7.476067 5.408242 5.320401 4.953636 5.501501 21 C 8.476359 6.466793 6.576831 6.173167 6.793696 22 C 9.364549 7.546915 7.644290 7.373029 7.912316 23 C 9.368276 7.729691 7.673782 7.571738 7.965671 24 C 8.473289 6.870665 6.631324 6.620776 6.902656 25 C 7.486972 5.668131 5.372861 5.255922 5.590492 26 C 3.366267 2.533933 1.531937 2.554484 3.017577 27 C 3.822889 3.609369 2.547264 3.641845 3.685207 28 C 4.483655 4.751737 3.823180 4.789412 4.675176 29 C 4.765517 5.112560 4.369500 5.147105 5.114469 30 C 4.401206 4.418051 3.863466 4.443366 4.653915 31 C 3.699967 3.128139 2.571816 3.145061 3.633821 32 H 3.139809 4.480562 5.250546 6.680823 7.698556 33 H 1.080510 2.871763 3.649013 4.916142 5.989730 34 H 4.469208 2.680468 1.935991 2.487794 3.090976 35 H 4.931071 2.749184 2.174800 1.092409 2.157813 36 H 8.175421 5.779930 5.909464 4.970284 5.692780 37 H 8.718795 6.629597 6.874737 6.342519 7.069828 38 H 10.204142 8.412868 8.608572 8.304140 8.888537 39 H 8.719887 7.317603 6.964727 7.092830 7.244297 40 H 6.931285 5.169400 4.648929 4.630737 4.823919 41 H 4.129577 3.854256 2.743095 3.884676 3.841041 42 H 5.596042 6.160525 5.452990 6.196918 6.076278 43 H 5.026953 5.095280 4.710459 5.115937 5.363624 44 H 2.718723 1.090346 2.194292 2.817706 4.239325 45 H 3.304517 1.090113 2.184094 2.749647 4.203955 46 H 6.162511 4.254866 2.808865 2.179203 1.092205 47 H 6.900686 4.732064 3.531388 2.177315 1.092985 48 H 5.944047 4.265903 2.849419 2.183160 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.445978 0.000000 18 C 2.240326 1.373243 0.000000 19 C 7.764359 6.628989 5.716077 0.000000 20 C 3.609990 2.541609 1.473664 4.242482 0.000000 21 C 4.741592 3.034499 2.509769 3.726678 1.406898 22 C 5.999858 4.415807 3.784323 2.458801 2.431386 23 C 6.349150 5.222082 4.284270 1.431812 2.810670 24 C 5.561046 4.958595 3.775847 2.458832 2.431599 25 C 4.174443 3.776234 2.495718 3.727643 1.406192 26 C 3.889908 6.286489 5.797023 10.344932 6.806750 27 C 4.900968 7.280643 6.598341 10.584043 7.417544 28 C 6.155668 8.573324 7.951732 11.923013 8.798943 29 C 6.608585 9.034978 8.600438 12.975212 9.598794 30 C 5.901172 8.261776 8.009283 12.791430 9.143446 31 C 4.558232 6.899041 6.654574 11.545446 7.811808 32 H 6.838625 8.045662 7.173039 9.071505 7.289151 33 H 5.769517 7.659402 7.279902 11.396430 8.158289 34 H 2.450447 4.215731 3.200874 7.138557 3.811614 35 H 2.123273 4.280316 4.347771 9.831703 5.720336 36 H 3.504147 1.079799 2.216000 6.624440 2.945060 37 H 4.850173 2.744285 2.735450 4.590617 2.165902 38 H 6.886954 5.076160 4.656540 2.681576 3.413548 39 H 6.200159 5.897485 4.644298 2.681931 3.413867 40 H 3.795734 4.049791 2.697503 4.599576 2.155404 41 H 4.922364 7.183087 6.325582 9.825960 6.958568 42 H 7.671776 10.100436 9.675894 13.993128 10.668453 43 H 6.543847 8.819691 8.708272 13.683423 9.917478 44 H 3.387470 5.157642 5.029989 9.923623 6.156292 45 H 2.581283 3.968086 3.578287 8.172847 4.522616 46 H 2.783099 4.824093 4.216428 8.614037 5.114358 47 H 2.696495 4.495028 4.406749 9.460364 5.595256 48 H 3.447998 5.727024 5.425720 10.279638 6.551693 21 22 23 24 25 21 C 0.000000 22 C 1.387731 0.000000 23 C 2.417939 1.406381 0.000000 24 C 2.795195 2.432326 1.405260 0.000000 25 C 2.419918 2.795319 2.418046 1.388915 0.000000 26 C 8.090790 9.133429 9.083296 7.963783 6.750143 27 C 8.760362 9.670257 9.420822 8.188184 7.100141 28 C 10.145063 11.056048 10.783145 9.529012 8.464549 29 C 10.908965 11.919474 11.772817 10.573133 9.427381 30 C 10.388429 11.498448 11.514497 10.409309 9.174831 31 C 9.031490 10.164417 10.240884 9.187534 7.921937 32 H 8.091617 8.552387 8.271738 7.481714 6.959308 33 H 9.180818 10.154846 10.221510 9.314781 8.248363 34 H 5.151847 6.045334 5.885185 4.755993 3.561837 35 H 6.829344 8.100920 8.429479 7.565623 6.187503 36 H 2.933799 4.259165 5.289493 5.302766 4.303852 37 H 1.084383 2.133982 3.394639 3.879372 3.408168 38 H 2.148447 1.084258 2.162269 3.414812 3.879558 39 H 3.879599 3.415062 2.161254 1.084409 2.149733 40 H 3.401814 3.878598 3.399475 2.143370 1.083298 41 H 8.318607 9.114169 8.733502 7.449047 6.462359 42 H 11.985540 12.985409 12.810204 11.590087 10.465910 43 H 11.116223 12.278516 12.377749 11.318501 10.051266 44 H 7.136072 8.296082 8.602732 7.812727 6.571475 45 H 5.481324 6.578887 6.865102 6.128770 4.935873 46 H 6.471527 7.461742 7.345545 6.187748 4.956029 47 H 6.790828 7.950666 8.113631 7.150548 5.836826 48 H 7.858972 8.965168 8.970195 7.856055 6.571305 26 27 28 29 30 26 C 0.000000 27 C 1.399588 0.000000 28 C 2.414849 1.389074 0.000000 29 C 2.837615 2.436868 1.388724 0.000000 30 C 2.453163 2.794178 2.386346 1.394488 0.000000 31 C 1.399383 2.384087 2.725318 2.400293 1.388076 32 H 5.645854 5.640919 6.454493 7.207739 7.212422 33 H 3.242353 3.805502 4.222562 4.192950 3.677524 34 H 3.210455 3.628267 5.015713 5.901932 5.657454 35 H 2.779706 4.059202 5.017404 5.077833 4.123517 36 H 7.339553 8.355914 9.643327 10.074202 9.256344 37 H 8.400221 9.209911 10.581260 11.232168 10.587917 38 H 10.114596 10.697052 12.085175 12.919276 12.452053 39 H 8.178942 8.218914 9.506630 10.643128 10.620927 40 H 5.924433 6.158003 7.500526 8.512743 8.352320 41 H 2.152376 1.081697 2.147778 3.409324 3.875719 42 H 3.921162 3.412690 2.151289 1.083757 2.167666 43 H 3.419290 3.877585 3.384372 2.167636 1.083976 44 H 2.764013 4.021461 4.964456 5.024228 4.083863 45 H 3.476531 4.507947 5.735753 6.163429 5.456741 46 H 3.342964 3.674540 4.751901 5.456660 5.238467 47 H 4.026919 4.747717 5.657821 5.978979 5.423098 48 H 2.687714 3.215504 3.948839 4.255278 3.864093 31 32 33 34 35 31 C 0.000000 32 H 6.478873 0.000000 33 H 3.160072 4.169502 0.000000 34 H 4.452736 5.088073 5.049597 0.000000 35 H 2.851919 7.157473 4.800236 3.490405 0.000000 36 H 7.895935 8.851731 8.572664 5.257438 5.223393 37 H 9.208446 8.555715 9.354199 5.685852 6.846812 38 H 11.102040 9.319503 10.995153 7.071129 8.969998 39 H 9.475547 7.518962 9.591319 5.033787 8.099821 40 H 7.158054 6.567957 7.660396 2.765426 5.644940 41 H 3.373588 5.319029 4.372607 3.192813 4.540894 42 H 3.394388 7.985180 4.957573 6.955426 6.084118 43 H 2.138676 7.993471 4.151085 6.577315 4.594010 44 H 2.832945 5.172657 2.671739 3.656039 2.562710 45 H 4.125373 4.624504 3.786318 2.567467 3.041051 46 H 4.263956 7.493509 6.347987 2.674199 3.066922 47 H 4.446034 8.656664 6.894218 3.898717 2.515055 48 H 3.081863 7.937671 5.821546 3.766196 2.478375 36 37 38 39 40 36 H 0.000000 37 H 2.306777 0.000000 38 H 4.715257 2.456670 0.000000 39 H 6.317411 4.963751 4.311115 0.000000 40 H 4.778798 4.305731 4.962845 2.471690 0.000000 41 H 8.259534 8.878109 10.162666 7.377643 5.474677 42 H 11.135686 12.314404 13.990600 11.619143 9.531333 43 H 9.765138 11.232840 13.200928 11.582604 9.270858 44 H 6.046878 7.157588 9.108531 8.319821 6.120404 45 H 4.872352 5.597681 7.403487 6.687459 4.609384 46 H 5.834654 6.904565 8.484245 6.414388 4.083571 47 H 5.385528 6.972322 8.875479 7.571560 5.188895 48 H 6.722015 8.136921 9.951960 8.121683 5.738872 41 42 43 44 45 41 H 0.000000 42 H 4.293492 0.000000 43 H 4.959244 2.527052 0.000000 44 H 4.508371 6.025011 4.558925 0.000000 45 H 4.587338 7.222481 6.106427 1.770706 0.000000 46 H 3.520430 6.409086 6.070261 4.785122 4.437256 47 H 4.920039 6.890830 5.999726 4.916863 4.848708 48 H 3.580915 5.149724 4.556649 4.432387 4.762790 46 47 48 46 H 0.000000 47 H 1.774629 0.000000 48 H 1.774620 1.770075 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268543 0.0712023 0.0648103 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9973723168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.31D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3572 3429. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3666 731. Error on total polarization charges = 0.02315 SCF Done: E(RB3LYP) = -1795.87179503 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0036 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 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11730299D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3572 3429. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3666 731. 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 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 11 New state 9 was old state 10 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 138 NMult 132 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7649 1.1134 -1.5702 6.8199 0.6747 2 -0.3696 0.2133 -0.2624 0.2509 0.0276 3 -0.0947 -0.2627 0.7341 0.6169 0.0680 4 -0.0523 -0.3596 0.5788 0.4671 0.0545 5 0.2436 -0.2512 0.4196 0.2985 0.0354 6 0.1550 -0.2978 0.7052 0.6100 0.0748 7 0.1498 -0.0781 -0.0024 0.0286 0.0035 8 -0.1738 0.1869 -0.1273 0.0813 0.0102 9 -0.3746 0.2521 -0.1397 0.2234 0.0281 10 0.1285 -0.1650 -0.0717 0.0489 0.0062 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2620 -0.1648 0.2327 0.1499 0.6734 2 0.0610 -0.0350 0.0433 0.0068 0.0276 3 0.0162 0.0435 -0.1213 0.0169 0.0680 4 0.0100 0.0632 -0.1021 0.0145 0.0554 5 -0.0432 0.0446 -0.0748 0.0095 0.0355 6 -0.0290 0.0549 -0.1306 0.0209 0.0758 7 -0.0273 0.0141 0.0009 0.0009 0.0034 8 0.0326 -0.0354 0.0243 0.0029 0.0103 9 0.0707 -0.0481 0.0262 0.0080 0.0282 10 -0.0249 0.0310 0.0143 0.0018 0.0062 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5055 4.2944 -3.0905 2 1.0157 0.8522 -0.7916 3 -2.3841 -0.4474 -0.4273 4 -2.4977 -0.6777 -0.4162 5 -1.6338 -0.8414 0.4935 6 -2.4337 -0.2014 0.5539 7 -0.2403 -0.8730 0.1860 8 0.7371 0.4407 -0.5506 9 1.3312 1.4128 -0.5866 10 -0.3269 -0.9964 0.1100 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0618 -4.0534 7.6056 2.9128 4.7437 0.0889 2 0.0120 -0.8468 1.4389 0.6876 1.1020 -0.0612 3 -0.2775 1.2974 -2.9878 0.3899 0.1266 -1.1594 4 -0.6860 1.8949 -1.2943 0.4913 0.0505 -0.9925 5 -0.1517 1.1616 -2.1111 -0.3911 -0.8581 -0.3007 6 -0.0334 1.7692 -2.1113 -0.5196 -0.3089 -1.8213 7 -0.1744 0.1204 -1.0939 0.0146 -0.7902 0.9076 8 0.1451 -1.2063 -0.0247 0.4411 0.2361 0.2286 9 0.2824 -1.1915 0.5912 0.7688 1.2673 -0.4194 10 0.0010 0.7827 -0.0150 -0.0593 -0.6749 0.8901 <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 77.9474 164.2063 -167.8756 24.7594 89.70 2 9.0717 -12.4664 -5.5654 -2.9867 90.94 3 -43.6863 89.2775 -72.2596 -8.8894 91.12 4 -108.5492 116.9639 -110.4865 -34.0239 94.58 5 -13.7573 34.6548 -36.3223 -5.1416 91.20 6 2.7426 -32.6707 -19.8085 -16.5788 92.05 7 -1.9063 -34.5905 15.0100 -7.1623 101.39 8 -18.7105 13.8426 -14.0351 -6.3010 95.22 9 -4.1508 54.0499 -9.6595 13.4132 86.60 10 -17.0902 -21.4528 -39.7725 -26.1052 118.40 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 6871.2872 -3381.1819 -3431.5124 19.5310 2 265.4457 -128.5382 -146.8972 -3.3299 3 -159.6804 -83.1340 221.8028 -7.0038 4 -92.4462 -172.3261 170.3679 -31.4681 5 281.4586 -149.4598 -146.4335 -4.8116 6 266.7043 -42.4155 -276.2131 -17.3081 7 25.4590 -48.2336 0.3106 -7.4880 8 90.6043 -58.2338 -49.5785 -5.7360 9 352.6631 -251.9221 -57.9453 14.2653 10 29.6983 -116.2596 5.5755 -26.9953 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4624 -0.1835 -0.3653 1.0111 0.6741 2 -0.0226 -0.0075 -0.0114 0.0414 0.0276 3 -0.0015 -0.0114 -0.0890 0.1020 0.0680 4 -0.0005 -0.0227 -0.0591 0.0824 0.0549 5 -0.0105 -0.0112 -0.0314 0.0531 0.0354 6 -0.0045 -0.0164 -0.0921 0.1130 0.0753 7 -0.0041 -0.0011 0.0000 0.0052 0.0035 8 -0.0057 -0.0066 -0.0031 0.0154 0.0103 9 -0.0265 -0.0121 -0.0037 0.0423 0.0282 10 -0.0032 -0.0051 -0.0010 0.0093 0.0062 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0383 eV 307.02 nm f=0.6747 =0.000 113 -> 114 0.69853 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72339034 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.4829 eV 276.57 nm f=0.0276 =0.000 112 -> 114 0.68106 113 -> 115 0.11690 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4984 eV 275.62 nm f=0.0680 =0.000 109 -> 114 0.36147 112 -> 114 -0.16695 113 -> 115 0.52163 113 -> 116 -0.14982 113 -> 117 0.18387 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7610 eV 260.42 nm f=0.0545 =0.000 108 -> 114 -0.10192 109 -> 114 -0.39046 113 -> 115 0.42599 113 -> 116 0.13277 113 -> 117 -0.33021 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8362 eV 256.37 nm f=0.0354 =0.000 111 -> 114 0.69671 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0065 eV 247.65 nm f=0.0748 =0.000 110 -> 114 0.36876 110 -> 118 0.16852 112 -> 115 -0.30319 112 -> 116 -0.28953 113 -> 116 0.32037 113 -> 117 0.11813 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0283 eV 246.57 nm f=0.0035 =0.000 107 -> 114 0.14264 110 -> 114 0.55401 110 -> 118 -0.12336 112 -> 115 0.15385 112 -> 116 0.22387 113 -> 116 -0.24237 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0957 eV 243.31 nm f=0.0102 =0.000 110 -> 118 -0.11308 112 -> 115 0.37768 112 -> 116 0.19739 113 -> 116 0.51988 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1385 eV 241.28 nm f=0.0281 =0.000 103 -> 114 -0.11756 106 -> 114 0.21512 107 -> 114 0.55098 107 -> 115 0.11760 109 -> 114 0.14932 110 -> 114 -0.18852 113 -> 117 -0.16302 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2133 eV 237.82 nm f=0.0062 =0.000 108 -> 114 0.15730 109 -> 114 -0.11471 110 -> 118 -0.13621 111 -> 115 0.12803 112 -> 115 -0.38118 112 -> 116 0.40255 112 -> 117 0.13964 113 -> 117 0.20891 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90306 -24.70926 -24.70383 -19.13371 -14.41277 Alpha occ. eigenvalues -- -14.35031 -14.33877 -14.32994 -14.31986 -10.27615 Alpha occ. eigenvalues -- -10.27301 -10.27057 -10.26142 -10.24845 -10.23447 Alpha occ. eigenvalues -- -10.23207 -10.23101 -10.23001 -10.22861 -10.22040 Alpha occ. eigenvalues -- -10.21744 -10.21385 -10.21261 -10.20690 -10.20658 Alpha occ. eigenvalues -- -10.20166 -10.20004 -10.19935 -10.19744 -10.19691 Alpha occ. eigenvalues -- -10.17203 -7.98808 -5.95081 -5.94721 -5.94458 Alpha occ. eigenvalues -- -1.24526 -1.24146 -1.09137 -1.04861 -0.98952 Alpha occ. eigenvalues -- -0.92785 -0.91871 -0.89016 -0.88958 -0.85759 Alpha occ. eigenvalues -- -0.83474 -0.81981 -0.81091 -0.78798 -0.77651 Alpha occ. eigenvalues -- -0.76971 -0.75251 -0.74097 -0.68603 -0.67182 Alpha occ. eigenvalues -- -0.65575 -0.64707 -0.63911 -0.63879 -0.61959 Alpha occ. eigenvalues -- -0.60856 -0.60184 -0.57362 -0.57196 -0.55858 Alpha occ. eigenvalues -- -0.55255 -0.54857 -0.53391 -0.52872 -0.51003 Alpha occ. eigenvalues -- -0.50205 -0.49388 -0.49166 -0.48418 -0.48225 Alpha occ. eigenvalues -- -0.47382 -0.47048 -0.46159 -0.45625 -0.45394 Alpha occ. eigenvalues -- -0.44753 -0.44501 -0.44355 -0.43967 -0.43532 Alpha occ. eigenvalues -- -0.42903 -0.41884 -0.41493 -0.41388 -0.40266 Alpha occ. eigenvalues -- -0.39612 -0.39190 -0.38927 -0.38365 -0.37973 Alpha occ. eigenvalues -- -0.37492 -0.37219 -0.36551 -0.36364 -0.35441 Alpha occ. eigenvalues -- -0.35092 -0.34917 -0.31456 -0.30974 -0.30414 Alpha occ. eigenvalues -- -0.30035 -0.29880 -0.29677 -0.28339 -0.27969 Alpha occ. eigenvalues -- -0.27475 -0.25910 -0.24343 Alpha virt. eigenvalues -- -0.08163 -0.05161 -0.04193 -0.03415 -0.02407 Alpha virt. eigenvalues -- -0.01809 -0.01376 -0.00887 -0.00070 0.00376 Alpha virt. eigenvalues -- 0.00686 0.00761 0.00903 0.00921 0.01368 Alpha virt. eigenvalues -- 0.02095 0.02172 0.02353 0.02552 0.02722 Alpha virt. eigenvalues -- 0.02965 0.03428 0.04019 0.04203 0.04469 Alpha virt. eigenvalues -- 0.04979 0.05122 0.05368 0.05472 0.06061 Alpha virt. eigenvalues -- 0.06174 0.06319 0.06884 0.07063 0.07234 Alpha virt. eigenvalues -- 0.07631 0.07865 0.08104 0.08270 0.08733 Alpha virt. eigenvalues -- 0.09004 0.09173 0.09694 0.09818 0.09941 Alpha virt. eigenvalues -- 0.10218 0.10344 0.10507 0.10714 0.10900 Alpha virt. eigenvalues -- 0.11093 0.11479 0.11620 0.11800 0.12042 Alpha virt. eigenvalues -- 0.12065 0.12357 0.12428 0.12561 0.12745 Alpha virt. eigenvalues -- 0.12816 0.13114 0.13169 0.13263 0.13491 Alpha virt. eigenvalues -- 0.13802 0.13976 0.14181 0.14343 0.14661 Alpha virt. eigenvalues -- 0.14824 0.14948 0.15238 0.15372 0.15569 Alpha virt. eigenvalues -- 0.15796 0.15981 0.16048 0.16381 0.16703 Alpha virt. eigenvalues -- 0.16971 0.17044 0.17137 0.17461 0.17779 Alpha virt. eigenvalues -- 0.17941 0.18233 0.18435 0.18516 0.18740 Alpha virt. eigenvalues -- 0.18811 0.19160 0.19521 0.19565 0.19960 Alpha virt. eigenvalues -- 0.20302 0.20388 0.20499 0.20834 0.20945 Alpha virt. eigenvalues -- 0.21522 0.21593 0.22031 0.22157 0.22258 Alpha virt. eigenvalues -- 0.22659 0.22689 0.22942 0.23228 0.23358 Alpha virt. eigenvalues -- 0.23778 0.24052 0.24149 0.24360 0.24526 Alpha virt. eigenvalues -- 0.24573 0.24819 0.25057 0.25115 0.25703 Alpha virt. eigenvalues -- 0.25798 0.25842 0.25922 0.26268 0.26374 Alpha virt. eigenvalues -- 0.26693 0.26800 0.27097 0.27135 0.27323 Alpha virt. eigenvalues -- 0.27575 0.27677 0.27902 0.28275 0.28359 Alpha virt. eigenvalues -- 0.28598 0.28962 0.29026 0.29162 0.29530 Alpha virt. eigenvalues -- 0.29836 0.30014 0.30171 0.30661 0.30795 Alpha virt. eigenvalues -- 0.30962 0.31267 0.31354 0.31695 0.32111 Alpha virt. eigenvalues -- 0.32437 0.32857 0.33116 0.33138 0.33324 Alpha virt. eigenvalues -- 0.33489 0.33919 0.34140 0.34524 0.34684 Alpha virt. eigenvalues -- 0.35167 0.35230 0.35705 0.35808 0.36196 Alpha virt. eigenvalues -- 0.36753 0.37330 0.37408 0.37860 0.38011 Alpha virt. eigenvalues -- 0.38306 0.38458 0.38909 0.39259 0.39684 Alpha virt. eigenvalues -- 0.39757 0.40046 0.40487 0.40786 0.40886 Alpha virt. eigenvalues -- 0.41025 0.41176 0.41594 0.41972 0.42266 Alpha virt. eigenvalues -- 0.42879 0.43058 0.43305 0.43664 0.44142 Alpha virt. eigenvalues -- 0.44382 0.44525 0.44814 0.45309 0.45630 Alpha virt. eigenvalues -- 0.45868 0.46151 0.46520 0.46622 0.47064 Alpha virt. eigenvalues -- 0.47286 0.47438 0.47868 0.48301 0.48473 Alpha virt. eigenvalues -- 0.48984 0.49048 0.49365 0.49930 0.50494 Alpha virt. eigenvalues -- 0.50665 0.50899 0.50988 0.51144 0.51862 Alpha virt. eigenvalues -- 0.52466 0.52818 0.53012 0.53548 0.54097 Alpha virt. eigenvalues -- 0.54445 0.54709 0.54951 0.55353 0.55604 Alpha virt. eigenvalues -- 0.55730 0.55946 0.56926 0.57023 0.57318 Alpha virt. eigenvalues -- 0.57592 0.58552 0.58641 0.58781 0.59146 Alpha virt. eigenvalues -- 0.59364 0.59704 0.59885 0.60417 0.60830 Alpha virt. eigenvalues -- 0.61137 0.61341 0.61746 0.62139 0.62510 Alpha virt. eigenvalues -- 0.62797 0.62969 0.63588 0.63940 0.64006 Alpha virt. eigenvalues -- 0.64352 0.64817 0.65108 0.65407 0.65811 Alpha virt. eigenvalues -- 0.66117 0.66229 0.66563 0.66816 0.67157 Alpha virt. eigenvalues -- 0.67487 0.67952 0.68237 0.68465 0.68741 Alpha virt. eigenvalues -- 0.68917 0.69608 0.69823 0.70138 0.70833 Alpha virt. eigenvalues -- 0.71067 0.71730 0.71843 0.72300 0.72818 Alpha virt. eigenvalues -- 0.72984 0.73118 0.73222 0.73599 0.73837 Alpha virt. eigenvalues -- 0.74173 0.74298 0.74780 0.75191 0.75689 Alpha virt. eigenvalues -- 0.75888 0.76116 0.76591 0.76961 0.77193 Alpha virt. eigenvalues -- 0.77321 0.77582 0.77897 0.78339 0.78534 Alpha virt. eigenvalues -- 0.78842 0.79248 0.79791 0.80336 0.80412 Alpha virt. eigenvalues -- 0.80597 0.81269 0.81419 0.81748 0.81968 Alpha virt. eigenvalues -- 0.82389 0.82547 0.82726 0.83215 0.83392 Alpha virt. eigenvalues -- 0.84038 0.84591 0.84867 0.85123 0.85999 Alpha virt. eigenvalues -- 0.86077 0.86349 0.86839 0.86905 0.87337 Alpha virt. eigenvalues -- 0.87666 0.88026 0.88101 0.88206 0.88761 Alpha virt. eigenvalues -- 0.88955 0.89182 0.89525 0.89757 0.90218 Alpha virt. eigenvalues -- 0.90349 0.90909 0.91392 0.91840 0.92089 Alpha virt. eigenvalues -- 0.92435 0.92700 0.92872 0.93523 0.93618 Alpha virt. eigenvalues -- 0.94091 0.94382 0.94749 0.95242 0.95338 Alpha virt. eigenvalues -- 0.95783 0.96014 0.96625 0.96888 0.97235 Alpha virt. eigenvalues -- 0.97743 0.98051 0.98552 0.98965 0.99160 Alpha virt. eigenvalues -- 0.99450 0.99723 0.99902 1.00749 1.01355 Alpha virt. eigenvalues -- 1.01513 1.01811 1.02065 1.02752 1.03144 Alpha virt. eigenvalues -- 1.03281 1.03997 1.04431 1.04784 1.04984 Alpha virt. eigenvalues -- 1.05659 1.06063 1.06579 1.07070 1.07474 Alpha virt. eigenvalues -- 1.07860 1.08547 1.09051 1.09192 1.09884 Alpha virt. eigenvalues -- 1.10120 1.10625 1.10985 1.11170 1.11710 Alpha virt. eigenvalues -- 1.12473 1.13453 1.14318 1.14602 1.15323 Alpha virt. eigenvalues -- 1.15605 1.16430 1.16620 1.17339 1.17473 Alpha virt. eigenvalues -- 1.17955 1.18335 1.19201 1.19282 1.19744 Alpha virt. eigenvalues -- 1.20298 1.20553 1.21669 1.22064 1.22321 Alpha virt. eigenvalues -- 1.22716 1.23499 1.24016 1.24639 1.24926 Alpha virt. eigenvalues -- 1.25670 1.25982 1.26476 1.26812 1.27415 Alpha virt. eigenvalues -- 1.28418 1.29027 1.29305 1.30030 1.30333 Alpha virt. eigenvalues -- 1.31123 1.31746 1.32304 1.32991 1.33179 Alpha virt. eigenvalues -- 1.33691 1.34337 1.34505 1.35518 1.35903 Alpha virt. eigenvalues -- 1.36315 1.37599 1.37954 1.38594 1.39000 Alpha virt. eigenvalues -- 1.39440 1.40358 1.40817 1.41292 1.41430 Alpha virt. eigenvalues -- 1.41914 1.42771 1.42830 1.43266 1.43529 Alpha virt. eigenvalues -- 1.44281 1.44563 1.44784 1.45430 1.46526 Alpha virt. eigenvalues -- 1.46939 1.47332 1.48050 1.48570 1.49417 Alpha virt. eigenvalues -- 1.49597 1.50662 1.50894 1.51280 1.51871 Alpha virt. eigenvalues -- 1.52218 1.52528 1.53469 1.54911 1.55352 Alpha virt. eigenvalues -- 1.56217 1.56380 1.56574 1.57580 1.58181 Alpha virt. eigenvalues -- 1.59479 1.59889 1.60153 1.61058 1.62616 Alpha virt. eigenvalues -- 1.63214 1.64073 1.65973 1.66377 1.66479 Alpha virt. eigenvalues -- 1.67092 1.67640 1.68019 1.69769 1.70450 Alpha virt. eigenvalues -- 1.70550 1.71964 1.72055 1.72845 1.73206 Alpha virt. eigenvalues -- 1.75213 1.75782 1.76622 1.76655 1.78386 Alpha virt. eigenvalues -- 1.78793 1.79094 1.79419 1.80787 1.81275 Alpha virt. eigenvalues -- 1.82885 1.83515 1.84310 1.84981 1.86143 Alpha virt. eigenvalues -- 1.86391 1.87316 1.87754 1.88312 1.89102 Alpha virt. eigenvalues -- 1.89528 1.90052 1.92081 1.93297 1.94484 Alpha virt. eigenvalues -- 1.95452 1.95975 1.97159 1.98245 1.98712 Alpha virt. eigenvalues -- 1.98872 2.00234 2.01128 2.01673 2.03189 Alpha virt. eigenvalues -- 2.03457 2.04051 2.04929 2.05282 2.05973 Alpha virt. eigenvalues -- 2.06976 2.07431 2.08253 2.09031 2.09626 Alpha virt. eigenvalues -- 2.10524 2.11668 2.13105 2.14363 2.15474 Alpha virt. eigenvalues -- 2.15883 2.16963 2.17454 2.18219 2.18978 Alpha virt. eigenvalues -- 2.20350 2.22646 2.23804 2.24801 2.25801 Alpha virt. eigenvalues -- 2.26876 2.28074 2.29252 2.29423 2.30066 Alpha virt. eigenvalues -- 2.31712 2.33083 2.34413 2.35527 2.35831 Alpha virt. eigenvalues -- 2.36953 2.37916 2.38940 2.40052 2.40704 Alpha virt. eigenvalues -- 2.41975 2.43733 2.44688 2.44776 2.45815 Alpha virt. eigenvalues -- 2.46836 2.47869 2.48862 2.49916 2.51770 Alpha virt. eigenvalues -- 2.52115 2.53146 2.53339 2.54453 2.54750 Alpha virt. eigenvalues -- 2.56319 2.57543 2.59443 2.60078 2.61236 Alpha virt. eigenvalues -- 2.62263 2.63787 2.64922 2.65638 2.66392 Alpha virt. eigenvalues -- 2.67287 2.69750 2.70607 2.72919 2.74715 Alpha virt. eigenvalues -- 2.75721 2.76741 2.79256 2.80659 2.81596 Alpha virt. eigenvalues -- 2.82947 2.83429 2.86822 2.87038 2.87485 Alpha virt. eigenvalues -- 2.87653 2.88201 2.89069 2.89893 2.90479 Alpha virt. eigenvalues -- 2.91837 2.92172 2.92572 2.94100 2.94297 Alpha virt. eigenvalues -- 2.94689 2.95064 2.95560 2.96835 2.97030 Alpha virt. eigenvalues -- 2.99159 3.00104 3.01988 3.02185 3.02708 Alpha virt. eigenvalues -- 3.05619 3.06132 3.07354 3.08199 3.09738 Alpha virt. eigenvalues -- 3.10040 3.10664 3.11989 3.12333 3.13286 Alpha virt. eigenvalues -- 3.13518 3.14675 3.15577 3.16830 3.17023 Alpha virt. eigenvalues -- 3.17076 3.18288 3.19925 3.21096 3.22484 Alpha virt. eigenvalues -- 3.23371 3.24237 3.25897 3.26206 3.27129 Alpha virt. eigenvalues -- 3.27951 3.28826 3.29162 3.30186 3.30323 Alpha virt. eigenvalues -- 3.31395 3.32052 3.32567 3.33946 3.34199 Alpha virt. eigenvalues -- 3.34983 3.35387 3.36073 3.37018 3.38514 Alpha virt. eigenvalues -- 3.38782 3.38893 3.39770 3.40347 3.40984 Alpha virt. eigenvalues -- 3.41576 3.41693 3.42249 3.43012 3.43664 Alpha virt. eigenvalues -- 3.43836 3.44438 3.45043 3.45940 3.46344 Alpha virt. eigenvalues -- 3.46964 3.47161 3.47674 3.48248 3.48760 Alpha virt. eigenvalues -- 3.49378 3.50801 3.51169 3.51614 3.52460 Alpha virt. eigenvalues -- 3.52858 3.53926 3.55169 3.55407 3.55842 Alpha virt. eigenvalues -- 3.56621 3.57096 3.57907 3.58127 3.58590 Alpha virt. eigenvalues -- 3.59549 3.59762 3.60285 3.60645 3.60889 Alpha virt. eigenvalues -- 3.62263 3.62710 3.63219 3.63768 3.64493 Alpha virt. eigenvalues -- 3.64572 3.64997 3.65526 3.66429 3.66697 Alpha virt. eigenvalues -- 3.67425 3.67858 3.68370 3.68709 3.69700 Alpha virt. eigenvalues -- 3.70480 3.70671 3.71232 3.71518 3.73288 Alpha virt. eigenvalues -- 3.73345 3.74724 3.75483 3.75930 3.76732 Alpha virt. eigenvalues -- 3.76760 3.77584 3.78175 3.78995 3.79720 Alpha virt. eigenvalues -- 3.80629 3.81487 3.82500 3.82746 3.83732 Alpha virt. eigenvalues -- 3.84599 3.85808 3.86440 3.87102 3.87593 Alpha virt. eigenvalues -- 3.88307 3.88830 3.90471 3.91064 3.91857 Alpha virt. eigenvalues -- 3.92212 3.93781 3.96316 3.96576 3.97112 Alpha virt. eigenvalues -- 3.99092 4.00208 4.00465 4.01347 4.02805 Alpha virt. eigenvalues -- 4.04140 4.04655 4.05705 4.06135 4.06677 Alpha virt. eigenvalues -- 4.06997 4.07373 4.08355 4.09634 4.10508 Alpha virt. eigenvalues -- 4.11498 4.12727 4.15043 4.15569 4.15653 Alpha virt. eigenvalues -- 4.17985 4.19286 4.19610 4.20698 4.22700 Alpha virt. eigenvalues -- 4.24244 4.24523 4.28110 4.30704 4.31402 Alpha virt. eigenvalues -- 4.35339 4.38479 4.39561 4.42752 4.48695 Alpha virt. eigenvalues -- 4.49542 4.50929 4.53410 4.55961 4.57532 Alpha virt. eigenvalues -- 4.62785 4.67007 4.67916 4.73839 4.79153 Alpha virt. eigenvalues -- 4.80144 4.80552 4.80653 4.83082 4.85382 Alpha virt. eigenvalues -- 4.87634 4.94971 4.98114 5.00720 5.01810 Alpha virt. eigenvalues -- 5.04408 5.04657 5.07183 5.08937 5.10238 Alpha virt. eigenvalues -- 5.10700 5.11761 5.14292 5.16373 5.17589 Alpha virt. eigenvalues -- 5.20180 5.21824 5.25382 5.26695 5.27518 Alpha virt. eigenvalues -- 5.30827 5.33962 5.36006 5.39880 5.45343 Alpha virt. eigenvalues -- 5.51641 5.52811 5.58559 5.61621 5.67488 Alpha virt. eigenvalues -- 5.73412 5.76911 5.93561 5.94624 6.35684 Alpha virt. eigenvalues -- 6.43680 6.50340 6.61877 6.76118 6.83060 Alpha virt. eigenvalues -- 6.99164 7.11988 7.16008 7.27718 7.51709 Alpha virt. eigenvalues -- 8.15654 8.25886 8.26533 8.27248 8.28993 Alpha virt. eigenvalues -- 8.30312 8.34892 8.35352 8.35650 8.37502 Alpha virt. eigenvalues -- 8.40019 8.41159 8.42178 8.43004 8.43495 Alpha virt. eigenvalues -- 8.46583 8.48995 8.49136 8.50060 8.51192 Alpha virt. eigenvalues -- 8.52028 8.52627 8.53448 8.54801 8.55394 Alpha virt. eigenvalues -- 8.56385 8.57625 8.58194 8.59345 8.61860 Alpha virt. eigenvalues -- 8.65894 8.66555 8.67173 8.69143 8.69411 Alpha virt. eigenvalues -- 8.70557 8.70829 8.73602 8.75400 8.76195 Alpha virt. eigenvalues -- 8.76394 8.78004 8.78622 8.80660 8.83578 Alpha virt. eigenvalues -- 8.83980 8.85562 8.87460 8.89630 8.90273 Alpha virt. eigenvalues -- 8.94161 8.97244 9.07406 9.14440 9.18768 Alpha virt. eigenvalues -- 9.20691 9.24631 9.27626 9.49838 9.57730 Alpha virt. eigenvalues -- 9.75205 9.79881 17.34800 17.73886 17.85250 Alpha virt. eigenvalues -- 23.71018 23.72851 23.86439 23.89987 23.97629 Alpha virt. eigenvalues -- 24.00039 24.01640 24.01906 24.03190 24.05274 Alpha virt. eigenvalues -- 24.06291 24.06663 24.08270 24.10099 24.13721 Alpha virt. eigenvalues -- 24.16166 24.17095 24.19145 24.19575 24.24226 Alpha virt. eigenvalues -- 24.24534 24.28145 35.60826 35.61668 35.72315 Alpha virt. eigenvalues -- 35.74980 35.86584 50.17395 66.86398 66.90703 Alpha virt. eigenvalues -- 189.37797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.447312 -0.006283 0.000006 0.014084 -0.012055 -0.004446 2 F -0.006283 9.275503 0.000163 -0.003817 -0.001902 -0.002028 3 F 0.000006 0.000163 9.361745 0.002804 0.000620 0.000094 4 O 0.014084 -0.003817 0.002804 8.416084 0.039527 -0.023653 5 N -0.012055 -0.001902 0.000620 0.039527 6.694130 -0.221676 6 N -0.004446 -0.002028 0.000094 -0.023653 -0.221676 7.520507 7 N 0.000186 0.000000 0.000687 -0.004918 0.027760 -0.028370 8 N -0.167896 0.000012 -0.000022 0.024405 -0.008755 0.004668 9 N 0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003581 -0.002490 0.000826 0.015683 -0.014632 0.289526 11 C -0.005527 -0.010667 -0.009107 -0.021758 0.372262 -0.156837 12 C 0.185874 -0.071242 -0.000450 -0.096352 -0.403104 -0.128877 13 C 0.093589 -0.141434 -0.032137 0.230902 -0.117760 0.007555 14 C 0.167336 -0.032180 0.002573 -0.109965 -0.004209 -0.043595 15 C -0.066578 -0.026746 -0.003690 0.115422 -0.004759 -0.003406 16 C -1.283814 0.029835 0.000041 -0.022987 0.008941 -0.000449 17 C -2.784633 -0.001901 -0.000003 -0.052068 0.002193 0.020885 18 C 2.377369 0.005142 0.000009 -0.024475 0.001124 -0.021597 19 C -0.014162 0.000000 0.000000 -0.000114 -0.000164 0.000284 20 C 0.272680 -0.000047 -0.000002 0.012874 0.001554 -0.001325 21 C -0.217074 -0.000013 0.000000 0.000759 -0.000156 0.001869 22 C -0.023329 -0.000002 0.000000 0.002627 -0.000163 0.000238 23 C -0.033235 -0.000001 0.000000 0.001232 -0.000683 0.000850 24 C -0.049825 -0.000005 0.000002 -0.007485 0.000375 0.000170 25 C 0.274601 0.000047 -0.000002 0.018889 -0.000776 -0.006426 26 C -0.021727 -0.000333 -0.060281 -0.034229 0.057775 0.108143 27 C 0.036128 0.034786 -0.028111 -0.040001 0.164175 0.047410 28 C 0.017031 0.002975 0.260424 0.064411 0.035426 -0.012375 29 C -0.004730 0.082009 -0.169064 0.030405 0.034233 0.012289 30 C -0.027698 0.039583 0.023284 -0.016571 0.032917 -0.007742 31 C -0.094602 0.159384 0.023448 -0.046672 0.099113 0.003427 32 H 0.000275 -0.000068 -0.000025 0.000980 0.010415 -0.026026 33 H -0.000129 0.004407 -0.000836 -0.001105 -0.041694 -0.001262 34 H 0.000714 -0.002203 0.000783 0.079324 -0.079426 0.110771 35 H -0.148269 0.021196 0.000162 -0.015876 -0.001827 -0.009219 36 H -0.190485 -0.000036 0.000000 -0.000271 -0.000605 0.000497 37 H 0.010659 0.000003 0.000000 -0.000075 0.000163 -0.000138 38 H 0.000424 0.000000 0.000000 0.000021 0.000005 0.000006 39 H 0.000029 0.000000 0.000000 -0.000220 -0.000062 0.000328 40 H 0.004777 0.000041 -0.000013 0.002533 0.003864 -0.008304 41 H -0.000319 -0.001655 -0.021514 -0.001633 0.009719 -0.014710 42 H 0.000026 -0.001498 -0.012977 -0.000371 0.000046 -0.000134 43 H 0.000893 -0.022666 -0.001710 0.000119 -0.001733 0.000173 44 H 0.000203 -0.001381 -0.000074 0.002552 0.025322 -0.020019 45 H -0.063775 -0.002556 0.000028 0.003016 -0.085673 0.041738 46 H -0.008330 -0.001268 0.000763 -0.013242 -0.001933 0.001596 47 H 0.005220 0.000471 -0.000212 0.000004 -0.000388 0.000466 48 H 0.005287 0.003027 -0.001256 0.003912 0.001065 -0.001569 7 8 9 10 11 12 1 S 0.000186 -0.167896 0.000043 0.003581 -0.005527 0.185874 2 F 0.000000 0.000012 0.000000 -0.002490 -0.010667 -0.071242 3 F 0.000687 -0.000022 0.000000 0.000826 -0.009107 -0.000450 4 O -0.004918 0.024405 0.000000 0.015683 -0.021758 -0.096352 5 N 0.027760 -0.008755 0.000000 -0.014632 0.372262 -0.403104 6 N -0.028370 0.004668 0.000000 0.289526 -0.156837 -0.128877 7 N 7.011646 -0.000219 0.000000 0.283983 0.121431 0.075151 8 N -0.000219 7.076861 0.000016 0.001424 0.002340 0.158748 9 N 0.000000 0.000016 6.966302 0.000000 0.000000 -0.000001 10 C 0.283983 0.001424 0.000000 4.970081 -0.196604 -0.088852 11 C 0.121431 0.002340 0.000000 -0.196604 5.948519 -0.890208 12 C 0.075151 0.158748 -0.000001 -0.088852 -0.890208 11.718906 13 C 0.004121 -0.007195 -0.000004 0.001200 0.143595 -1.700436 14 C 0.009573 -0.260741 0.000017 -0.025693 -0.050310 0.694053 15 C 0.001311 0.080739 0.000000 0.003206 -0.022335 -0.088385 16 C 0.003661 0.487837 -0.000121 -0.013984 0.010092 0.064732 17 C -0.000518 0.096499 -0.000053 -0.002367 0.006614 -0.112090 18 C 0.000701 -0.234957 -0.003099 0.000901 -0.013273 -0.054969 19 C -0.000002 0.000222 -0.120559 -0.000110 0.000057 0.000470 20 C 0.000101 -0.208075 0.021810 -0.001050 0.000121 0.005729 21 C -0.000058 -0.074983 0.001741 -0.000532 0.000558 -0.010615 22 C -0.000005 -0.024976 -0.042644 -0.000112 0.000170 0.002570 23 C -0.000003 0.018848 0.506248 -0.000143 0.000066 0.003809 24 C -0.000038 0.056722 -0.026108 -0.000167 0.000882 -0.003573 25 C -0.000024 0.118880 0.004602 0.001895 -0.000272 0.038033 26 C -0.013881 0.037831 -0.000002 0.055353 0.145609 -1.450769 27 C -0.013986 -0.017933 0.000000 0.030136 0.031899 -1.206756 28 C 0.014459 -0.001527 0.000000 0.010958 -0.108004 0.262590 29 C -0.006703 0.000492 0.000000 0.003335 0.053406 -0.262518 30 C 0.000144 -0.004969 0.000000 -0.005377 0.011801 -0.414762 31 C -0.007476 -0.000242 0.000000 -0.004391 0.024843 -0.737825 32 H -0.020822 0.000111 0.000000 0.409741 -0.024683 0.033582 33 H 0.002426 -0.000129 0.000000 -0.020096 0.347732 0.124455 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-0.002556 -0.001268 0.000471 0.003027 3 F -0.001710 -0.000074 0.000028 0.000763 -0.000212 -0.001256 4 O 0.000119 0.002552 0.003016 -0.013242 0.000004 0.003912 5 N -0.001733 0.025322 -0.085673 -0.001933 -0.000388 0.001065 6 N 0.000173 -0.020019 0.041738 0.001596 0.000466 -0.001569 7 N 0.000109 -0.004952 0.004744 -0.000080 0.000056 0.000190 8 N -0.000086 0.014434 -0.036017 -0.008135 0.009049 0.004511 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000209 0.007907 -0.031242 -0.001386 0.000363 0.000804 11 C 0.001050 0.040335 0.011634 0.004315 -0.001022 -0.006404 12 C 0.006769 0.376570 0.269466 -0.009631 -0.026219 0.008242 13 C 0.010475 -0.109751 -0.073572 -0.015870 -0.006467 0.006942 14 C -0.002228 0.018999 0.067047 0.025818 -0.076416 -0.113878 15 C 0.003988 0.006316 -0.073267 0.300529 0.508482 0.479024 16 C -0.002803 -0.013515 0.187295 0.037551 0.004697 -0.067656 17 C 0.000004 -0.008655 0.046602 -0.004783 0.015226 -0.011225 18 C -0.000553 0.006574 -0.082708 -0.018963 -0.038734 0.003402 19 C 0.000000 0.000040 0.001563 0.000165 -0.000038 -0.000016 20 C -0.000013 -0.000527 0.002683 -0.002139 -0.003379 0.002162 21 C -0.000011 -0.000647 0.001441 0.002384 -0.002355 -0.000057 22 C 0.000000 -0.000110 -0.000831 0.000556 -0.000290 0.000071 23 C 0.000001 -0.000065 0.004799 0.001240 -0.000352 -0.000153 24 C 0.000006 0.000262 0.005647 0.000846 0.001483 -0.001280 25 C 0.000019 0.000351 -0.005738 0.007060 0.001414 -0.001662 26 C -0.008331 0.035585 -0.084652 0.029752 0.017397 0.014027 27 C 0.007340 -0.011456 0.016552 0.015258 -0.004163 0.029937 28 C -0.013667 -0.003329 0.004210 -0.006391 -0.007910 -0.001862 29 C -0.103702 0.008329 -0.001708 -0.001612 0.002381 0.008647 30 C 0.396307 0.020719 -0.000870 0.002243 0.002160 0.008512 31 C 0.000168 0.016940 -0.017354 -0.004025 0.011111 0.043079 32 H -0.000037 0.001740 -0.004419 -0.000124 0.000022 0.000024 33 H -0.000626 -0.023198 0.018005 0.000152 -0.000224 -0.000418 34 H 0.000160 -0.013327 0.032313 0.010679 0.001083 -0.005401 35 H -0.006069 -0.027519 0.018190 0.004859 -0.033615 -0.017995 36 H -0.000002 -0.000889 -0.001411 -0.000806 0.001421 -0.000439 37 H 0.000000 0.000265 0.000703 0.000442 -0.000427 0.000012 38 H 0.000000 -0.000010 -0.000170 -0.000043 0.000036 0.000000 39 H 0.000000 -0.000007 0.000025 0.000244 -0.000042 -0.000019 40 H 0.000000 0.001108 -0.005366 -0.006904 0.001769 0.001069 41 H 0.001625 0.001706 -0.005838 -0.002739 0.000074 0.000105 42 H 0.004110 -0.000009 -0.000260 -0.000193 0.000094 -0.000412 43 H 0.661081 -0.002548 0.000777 0.000313 0.000189 -0.001487 44 H -0.002548 0.735945 -0.110946 -0.003065 0.001251 0.003360 45 H 0.000777 -0.110946 0.817792 0.009477 -0.005186 -0.006032 46 H 0.000313 -0.003065 0.009477 0.660203 -0.021882 -0.034841 47 H 0.000189 0.001251 -0.005186 -0.021882 0.605137 -0.003999 48 H -0.001487 0.003360 -0.006032 -0.034841 -0.003999 0.620156 Mulliken charges: 1 1 S -0.689409 2 F -0.324164 3 F -0.336976 4 O -0.544714 5 N 0.381411 6 N -0.429304 7 N -0.460995 8 N -0.167255 9 N -0.305735 10 C 0.320497 11 C 0.262893 12 C -0.324170 13 C -0.029319 14 C -0.042264 15 C -0.345128 16 C 1.076241 17 C 0.683095 18 C -0.260094 19 C -0.685701 20 C 0.662027 21 C -0.134751 22 C -0.277051 23 C 0.944736 24 C -0.431995 25 C -0.023979 26 C 0.412249 27 C -0.239045 28 C -0.019071 29 C 0.103578 30 C -0.265041 31 C 0.206155 32 H 0.017762 33 H 0.042104 34 H 0.513790 35 H 0.075296 36 H 0.031049 37 H 0.018226 38 H 0.065688 39 H 0.077737 40 H -0.023171 41 H 0.032953 42 H 0.071299 43 H 0.072810 44 H 0.029186 45 H 0.133849 46 H 0.051938 47 H 0.042268 48 H 0.030495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.689409 2 F -0.324164 3 F -0.336976 4 O -0.030924 5 N 0.381411 6 N -0.429304 7 N -0.460995 8 N -0.167255 9 N -0.305735 10 C 0.338259 11 C 0.304997 12 C -0.161135 13 C -0.029319 14 C 0.033032 15 C -0.220428 16 C 1.076241 17 C 0.714144 18 C -0.260094 19 C -0.685701 20 C 0.662027 21 C -0.116525 22 C -0.211362 23 C 0.944736 24 C -0.354258 25 C -0.047149 26 C 0.412249 27 C -0.206092 28 C -0.019071 29 C 0.174877 30 C -0.192232 31 C 0.206155 Electronic spatial extent (au): = 100163.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4225 Y= 1.0059 Z= -3.2949 Tot= 12.8913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.3610 YY= -196.7192 ZZ= -241.8311 XY= -100.4174 XZ= -93.1528 YZ= -3.7883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6094 YY= 18.2512 ZZ= -26.8606 XY= -100.4174 XZ= -93.1528 YZ= -3.7883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -317.2362 YYY= -5194.9285 ZZZ= -4059.9097 XYY= -1037.0034 XXY= -1716.0757 XXZ= -1244.2877 XZZ= -1044.1727 YZZ= -1573.5987 YYZ= -1192.2354 XYZ= -573.3442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4214.3269 YYYY= -96045.7067 ZZZZ= -61451.5691 XXXY= -2301.8958 XXXZ= -2945.2903 YYYX= -12157.1490 YYYZ= -27412.3752 ZZZX= -12992.9931 ZZZY= -24356.8493 XXYY= -16529.0365 XXZZ= -11271.1191 YYZZ= -21884.2664 XXYZ= -8580.9243 YYXZ= -5068.7500 ZZXY= -5568.4713 N-N= 3.102997372317D+03 E-N=-1.041395795129D+04 KE= 1.789431182297D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\07-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=water)\\Isavuconazole_GALJUC_2113413_opt_water_U V\\0,1\S,0,-2.976755,7.9836,6.710723\F,0,-1.98889,10.824989,2.785352\F ,0,2.389464,9.334438,-0.082515\O,0,1.104858,8.426924,4.47202\N,0,1.120 622,11.248797,5.074328\N,0,2.167229,10.974842,5.90158\N,0,2.657847,12. 735703,4.555116\N,0,-0.490618,7.369523,6.505791\N,0,3.756411,4.159668, 12.007027\C,0,3.056763,11.891439,5.548933\C,0,1.435927,12.297844,4.284 144\C,0,-0.094698,10.450058,5.110233\C,0,-0.041278,9.199882,4.173927\C ,0,-1.346324,8.340243,4.381246\C,0,-1.37215,7.107537,3.453505\C,0,-1.4 71236,7.891247,5.818498\C,0,-2.19011,7.271929,8.072932\C,0,-0.870232,7 .017472,7.791914\C,0,2.973251,4.645154,11.295238\C,0,0.117625,6.413976 ,8.703844\C,0,-0.128713,6.319415,10.085777\C,0,0.800252,5.738716,10.93 7604\C,0,2.009925,5.241963,10.420076\C,0,2.271128,5.336773,9.042564\C, 0,1.332375,5.916901,8.199191\C,0,0.0815,9.646287,2.713626\C,0,1.194946 ,9.28123,1.948239\C,0,1.299568,9.704269,0.629293\C,0,0.332044,10.48906 9,0.015663\C,0,-0.783331,10.860821,0.765554\C,0,-0.885354,10.437896,2. 083689\H,0,4.023366,11.957139,6.029847\H,0,0.756432,12.705463,3.549545 \H,0,0.92733,7.981415,5.325099\H,0,-2.204161,8.974282,4.145732\H,0,-2. 740638,7.068106,8.979211\H,0,-1.046715,6.716179,10.504987\H,0,0.599763 ,5.674235,12.001212\H,0,3.202942,4.954056,8.641076\H,0,1.532587,5.9814 07,7.136511\H,0,1.971238,8.66903,2.387158\H,0,0.449502,10.798545,-1.01 6305\H,0,-1.572178,11.471921,0.342138\H,0,-0.935335,11.08978,4.840159\ H,0,-0.22187,10.126537,6.143436\H,0,-0.493544,6.482235,3.626594\H,0,-2 .267864,6.510704,3.643511\H,0,-1.38226,7.413369,2.404936\\Version=ES64 L-G09RevD.01\HF=-1795.871795\RMSD=9.293e-09\PG=C01 [X(C22H17F2N5O1S1)] \\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 1 days 18 hours 57 minutes 25.7 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 7 05:46:59 2024.