Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74290.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= 74292. 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 28-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------------ # B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ------------------------------------------------------------------ 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------------------- Isavuconazole_GALJUC_2113413_opt_chloroform_UV ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97799 7.97426 6.70229 F -2.0036 10.81883 2.78517 F 2.37739 9.35659 -0.09309 O 1.10431 8.43015 4.45768 N 1.12246 11.23703 5.0837 N 2.14846 10.96132 5.93547 N 2.68665 12.69982 4.57729 N -0.48873 7.36976 6.50296 N 3.7579 4.17353 12.01376 C 3.05504 11.86342 5.58943 C 1.46672 12.27255 4.28644 C -0.09852 10.44875 5.10508 C -0.04421 9.1998 4.1668 C -1.34606 8.33522 4.3754 C -1.36649 7.10222 3.44796 C -1.46927 7.88639 5.81275 C -2.19047 7.26712 8.06715 C -0.86912 7.01795 7.78877 C 2.97615 4.65791 11.30013 C 0.11988 6.41933 8.70297 C -0.12304 6.33505 10.08587 C 0.80629 5.75711 10.93931 C 2.01303 5.25299 10.42283 C 2.27086 5.3389 9.04438 C 1.33204 5.91622 8.19901 C 0.07312 9.64983 2.70713 C 1.1873 9.29213 1.93951 C 1.28849 9.71908 0.6214 C 0.31621 10.50151 0.01189 C -0.79985 10.86626 0.76416 C -0.8982 10.43886 2.08104 H 4.01229 11.92439 6.08898 H 0.80797 12.6774 3.53163 H 0.94308 7.99789 5.3197 H -2.20665 8.96601 4.14012 H -2.74112 7.06035 8.97264 H -1.03845 6.73894 10.5044 H 0.60917 5.70034 12.00404 H 3.20114 4.95135 8.64393 H 1.52988 5.97444 7.13549 H 1.96752 8.68393 2.37705 H 0.43184 10.81438 -1.01928 H -1.59229 11.47506 0.34399 H -0.93325 11.09354 4.82782 H -0.23662 10.12438 6.13671 H -0.48364 6.48294 3.62036 H -2.25844 6.49969 3.63838 H -1.37854 7.40807 2.39939 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977993 7.974257 6.702291 2 9 0 -2.003604 10.818829 2.785166 3 9 0 2.377392 9.356585 -0.093088 4 8 0 1.104307 8.430153 4.457683 5 7 0 1.122461 11.237029 5.083702 6 7 0 2.148460 10.961319 5.935465 7 7 0 2.686647 12.699818 4.577293 8 7 0 -0.488733 7.369761 6.502958 9 7 0 3.757895 4.173528 12.013763 10 6 0 3.055035 11.863421 5.589429 11 6 0 1.466717 12.272551 4.286436 12 6 0 -0.098517 10.448753 5.105077 13 6 0 -0.044207 9.199796 4.166802 14 6 0 -1.346059 8.335225 4.375395 15 6 0 -1.366486 7.102225 3.447960 16 6 0 -1.469266 7.886388 5.812745 17 6 0 -2.190471 7.267122 8.067147 18 6 0 -0.869117 7.017951 7.788770 19 6 0 2.976151 4.657913 11.300126 20 6 0 0.119875 6.419334 8.702970 21 6 0 -0.123038 6.335053 10.085868 22 6 0 0.806285 5.757106 10.939308 23 6 0 2.013031 5.252994 10.422828 24 6 0 2.270863 5.338896 9.044380 25 6 0 1.332041 5.916223 8.199009 26 6 0 0.073124 9.649833 2.707132 27 6 0 1.187297 9.292126 1.939513 28 6 0 1.288488 9.719079 0.621404 29 6 0 0.316214 10.501512 0.011888 30 6 0 -0.799851 10.866260 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012295 11.924387 6.088976 33 1 0 0.807965 12.677401 3.531634 34 1 0 0.943075 7.997893 5.319702 35 1 0 -2.206650 8.966006 4.140123 36 1 0 -2.741124 7.060349 8.972637 37 1 0 -1.038450 6.738939 10.504402 38 1 0 0.609172 5.700344 12.004044 39 1 0 3.201140 4.951349 8.643928 40 1 0 1.529878 5.974444 7.135490 41 1 0 1.967518 8.683935 2.377047 42 1 0 0.431841 10.814376 -1.019281 43 1 0 -1.592286 11.475063 0.343990 44 1 0 -0.933249 11.093544 4.827817 45 1 0 -0.236615 10.124383 6.136705 46 1 0 -0.483635 6.482942 3.620356 47 1 0 -2.258438 6.499687 3.638377 48 1 0 -1.378543 7.408069 2.399393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761744 5.442024 0.000000 4 O 4.680949 4.261713 4.815448 0.000000 5 N 5.484454 3.902620 5.648900 2.875897 0.000000 6 N 5.982565 5.213859 6.242678 3.111414 1.361687 7 N 7.676893 5.361743 5.751983 4.555013 2.200654 8 N 2.569351 5.292720 7.461231 2.800957 4.423347 9 N 9.382402 12.748408 13.241817 9.069439 10.240327 10 C 7.263710 5.877490 6.247754 4.107739 2.093554 11 C 6.638308 4.050956 5.339702 3.863248 1.351463 12 C 4.118933 3.024616 5.860365 2.437345 1.453487 13 C 4.066663 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021503 5.905472 2.453584 3.875017 15 C 3.734711 3.828624 5.624747 2.981233 5.095794 16 C 1.753645 4.248642 7.199800 2.958911 4.298296 17 C 1.727155 6.367799 9.582310 5.023588 5.969642 18 C 2.557795 6.385122 8.839271 4.121269 5.392995 19 C 8.221317 11.630107 12.338612 8.034465 9.239311 20 C 4.002160 7.673664 9.544342 4.799475 6.108557 21 C 4.720842 8.771603 10.908389 6.129624 7.113529 22 C 6.098265 10.000327 11.710610 7.017511 8.026060 23 C 6.793967 10.268678 11.294101 6.819316 8.068956 24 C 6.323053 9.352994 9.982309 5.652832 7.196789 25 C 5.005203 8.029431 9.038126 4.513228 6.169282 26 C 5.298883 2.384416 3.638252 2.369681 3.044402 27 C 6.463008 3.637004 2.356257 2.662905 3.697672 28 C 7.630495 4.090133 1.351892 4.051208 4.716338 29 C 7.874028 3.629506 2.360155 4.967566 5.187901 30 C 6.954812 2.352816 3.620616 4.816904 4.742490 31 C 5.635228 1.364586 4.077699 3.700455 3.706228 32 H 8.052565 6.951867 6.890895 4.829822 3.135949 33 H 6.819539 3.452017 5.160381 4.357121 2.140676 34 H 4.157750 4.802548 5.762083 0.977712 3.252672 35 H 2.853636 2.304363 6.251885 3.369038 4.138945 36 H 2.458822 7.277012 10.661110 6.086749 6.891717 37 H 4.443409 8.784283 11.437956 6.634337 7.367926 38 H 6.793160 10.863388 12.760694 8.040185 8.877470 39 H 7.147700 9.789881 9.819374 5.832961 7.517040 40 H 4.950537 7.408028 8.025553 3.658178 5.663093 41 H 6.608287 4.527046 2.592686 2.266845 3.815546 42 H 8.905948 4.517215 2.601568 6.011145 6.156459 43 H 7.389440 2.561087 4.520766 5.784943 5.467301 44 H 4.174276 2.322402 6.180022 3.373764 2.076538 45 H 3.529601 3.851924 6.799476 2.736348 2.047897 46 H 4.236055 4.669878 5.498451 2.648454 5.227071 47 H 3.475584 4.409977 6.601259 3.963082 5.996820 48 H 4.625337 3.488955 4.910827 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491784 6.496209 0.000000 9 N 9.252572 11.364254 7.656287 0.000000 10 C 1.324918 1.363704 5.795326 10.044926 0.000000 11 C 2.214362 1.324909 5.724867 11.426078 2.094739 12 C 2.449729 3.619805 3.403899 10.098530 3.490096 13 C 3.322487 4.458275 3.000709 10.064499 4.327131 14 C 4.641320 5.945852 2.488705 10.085372 5.769894 15 C 5.782312 7.002594 3.189834 10.402381 6.841398 16 C 4.749548 6.478199 1.305658 8.919707 6.027932 17 C 6.084199 8.091943 2.313684 7.780049 7.401377 18 C 5.300062 7.432406 1.386281 6.881173 6.611705 19 C 8.318509 10.485825 6.509406 1.164058 9.194435 20 C 5.692440 7.940655 2.472603 5.407419 6.924405 21 C 6.617242 8.874061 3.747212 4.842583 7.802625 22 C 7.343277 9.602721 4.894786 3.517694 8.424082 23 C 7.262213 9.491008 5.109296 2.596319 8.255014 24 C 6.425883 8.620378 4.265983 3.519458 7.424354 25 C 5.589559 7.808261 2.881767 4.845008 6.719210 26 C 4.055755 4.430622 4.463486 11.409682 4.701000 27 C 4.435952 4.562707 5.227771 11.588724 4.839617 28 C 5.524668 5.146719 6.578031 12.908794 5.692114 29 C 6.217500 5.594142 7.251882 13.997627 6.361203 30 C 5.953486 5.482481 6.727267 13.860711 6.256014 31 C 4.940819 4.918774 5.398185 12.632996 5.474142 32 H 2.103556 2.154953 6.416795 9.759285 1.081485 33 H 3.243496 2.150198 6.219424 12.367880 3.153793 34 H 3.257915 5.069449 1.960795 8.207279 4.413098 35 H 5.115810 6.170642 3.328998 10.978973 6.179064 36 H 6.953417 8.976823 3.356831 7.734302 8.252942 37 H 6.989998 9.194512 4.087992 5.644859 8.195968 38 H 8.177709 10.414661 5.852717 3.499388 9.225673 39 H 6.675601 8.765900 4.903838 3.502966 7.558310 40 H 5.166394 7.287876 2.534126 5.657288 6.276660 41 H 4.228659 4.635250 4.978289 10.789602 4.648787 42 H 7.164975 6.321446 8.324476 15.000791 7.187259 43 H 6.746978 6.142487 7.483597 14.768902 7.018764 44 H 3.277392 3.968189 4.107341 11.024122 4.132696 45 H 2.535654 4.196438 2.790277 9.268689 3.762808 46 H 5.687136 7.043860 3.015936 9.683659 6.734166 47 H 6.678587 7.986054 3.477745 10.571394 7.798028 48 H 6.129367 7.019375 4.199104 11.370196 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426226 1.563075 0.000000 14 C 4.839644 2.560429 1.576646 0.000000 15 C 5.955027 3.943733 2.581658 1.542998 0.000000 16 C 5.494364 2.990896 2.542629 1.510831 2.493528 17 C 7.261069 4.824200 4.853284 3.934833 4.695001 18 C 6.733000 4.423396 4.308083 3.689690 4.370024 19 C 10.461976 9.020313 8.979731 8.952990 9.299982 20 C 7.455193 5.406362 5.323036 4.954544 5.503702 21 C 8.450717 6.459985 6.576345 6.173003 6.796804 22 C 9.335304 7.541119 7.644756 7.373211 7.915212 23 C 9.339590 7.728714 7.677717 7.573314 7.968035 24 C 8.447500 6.873333 6.637535 6.622653 6.903590 25 C 7.465204 5.671220 5.379089 5.257739 5.591164 26 C 3.363771 2.533352 1.531971 2.554482 3.018544 27 C 3.803821 3.607201 2.546752 3.642399 3.686853 28 C 4.470396 4.749687 3.823033 4.790442 4.678272 29 C 4.767808 5.110319 4.368945 5.147441 5.117931 30 C 4.418306 4.416985 3.863429 4.443592 4.657449 31 C 3.717396 3.128002 2.571962 3.144826 3.636055 32 H 3.138524 4.477089 5.251034 6.673110 7.691521 33 H 1.080548 2.874770 3.636395 4.919984 5.984800 34 H 4.428831 2.671646 1.936098 2.499128 3.104788 35 H 4.944519 2.752072 2.175208 1.092636 2.158389 36 H 8.175173 5.781235 5.911569 4.970528 5.693280 37 H 8.692515 6.618074 6.870918 6.340937 7.073398 38 H 10.173041 8.404996 8.607870 8.304325 8.892416 39 H 8.694594 7.323432 6.973251 7.095633 7.244830 40 H 6.912832 5.176262 4.657655 4.632756 4.822727 41 H 4.095697 3.850355 2.741600 3.885201 3.842427 42 H 5.598917 6.158143 5.452426 6.197552 6.080320 43 H 5.053352 5.094370 4.710338 5.115803 5.367246 44 H 2.728184 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090203 2.184582 2.744843 4.199928 46 H 6.145495 4.252102 2.805886 2.178259 1.092089 47 H 6.900922 4.734088 3.531663 2.178263 1.093110 48 H 5.943031 4.266726 2.848591 2.182947 1.092327 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373156 0.000000 19 C 7.765058 6.629789 5.717122 0.000000 20 C 3.609850 2.541793 1.473842 4.243364 0.000000 21 C 4.741155 3.036160 2.509909 3.727223 1.406598 22 C 5.999469 4.417013 3.784520 2.459011 2.431237 23 C 6.349332 5.222583 4.284870 1.432262 2.811103 24 C 5.560732 4.957473 3.775613 2.459585 2.431184 25 C 4.174102 3.774971 2.495435 3.728722 1.405861 26 C 3.890185 6.287363 5.799799 10.353085 6.810902 27 C 4.902586 7.284082 6.604129 10.597028 7.425407 28 C 6.157433 8.576383 7.957543 11.937282 8.807138 29 C 6.608839 9.035040 8.603494 12.986425 9.604043 30 C 5.900507 8.259617 8.009960 12.798765 9.145807 31 C 4.557067 6.896621 6.654447 11.550822 7.813004 32 H 6.813901 8.004848 7.126752 9.001740 7.231148 33 H 5.774344 7.670242 7.277718 11.373772 8.147367 34 H 2.464734 4.231027 3.215684 7.145232 3.823089 35 H 2.122964 4.278783 4.347015 9.832941 5.719950 36 H 3.504979 1.079762 2.215344 6.623906 2.944306 37 H 4.849112 2.747061 2.735174 4.591391 2.165415 38 H 6.887008 5.078578 4.657248 2.680439 3.413715 39 H 6.200221 5.896181 4.644258 2.681811 3.413599 40 H 3.794740 4.047221 2.696453 4.600995 2.154769 41 H 4.924590 7.188426 6.333147 9.841114 6.968465 42 H 7.672281 10.100629 9.679210 14.005118 10.674075 43 H 6.542248 8.815427 8.707099 13.688720 9.917885 44 H 3.397535 5.168691 5.038037 9.929327 6.162315 45 H 2.575461 3.963345 3.574814 8.177107 4.521083 46 H 2.783469 4.827233 4.220250 8.618568 5.118714 47 H 2.696963 4.495284 4.407332 9.460204 5.595796 48 H 3.447897 5.727349 5.427439 10.283471 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387813 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404982 0.000000 25 C 2.419279 2.794812 2.418469 1.389009 0.000000 26 C 8.091476 9.135621 9.089961 7.973390 6.759100 27 C 8.764951 9.676665 9.432023 8.202517 7.113295 28 C 10.149883 11.062951 10.795313 9.544506 8.478426 29 C 10.910426 11.923006 11.781927 10.585800 9.438524 30 C 10.386731 11.498557 11.520025 10.418403 9.182856 31 C 9.028809 10.163317 10.244702 9.194602 7.928289 32 H 8.019774 8.475823 8.202854 7.425341 6.908982 33 H 9.167886 10.137264 10.201106 9.294304 8.232410 34 H 5.159261 6.051430 5.892467 4.765135 3.574221 35 H 6.827535 8.099613 8.429979 7.566755 6.188543 36 H 2.935935 4.260322 5.288816 5.299864 4.300953 37 H 1.084562 2.134523 3.395029 3.878574 3.407481 38 H 2.149043 1.084315 2.161293 3.413425 3.879102 39 H 3.878658 3.413699 2.160342 1.084421 2.149992 40 H 3.401015 3.878125 3.400076 2.144025 1.083329 41 H 8.325478 9.122889 8.746886 7.465563 6.477600 42 H 11.987350 12.989382 12.819945 11.603454 10.477554 43 H 11.112272 12.276357 12.381253 11.325778 10.057520 44 H 7.137701 8.297823 8.607946 7.820595 6.580359 45 H 5.474286 6.574629 6.867473 6.135381 4.941901 46 H 6.477248 7.467114 7.349812 6.190003 4.958015 47 H 6.793907 7.952833 8.113474 7.147508 5.833638 48 H 7.861905 8.968238 8.973440 7.858466 6.573311 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436624 1.388894 0.000000 30 C 2.452943 2.794300 2.386957 1.394472 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387990 32 H 5.668115 5.668109 6.494371 7.253729 7.254658 33 H 3.222726 3.760163 4.177560 4.167124 3.677530 34 H 3.211112 3.627721 5.015555 5.902030 5.658472 35 H 2.778210 4.058068 5.016422 5.075918 4.121552 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396804 9.210322 10.581565 11.228754 10.581307 38 H 10.115255 10.701865 12.090335 12.920869 12.450184 39 H 8.191812 8.236934 9.526299 10.660170 10.634137 40 H 5.936411 6.174346 7.517571 8.527194 8.363694 41 H 2.151893 1.081701 2.148229 3.409453 3.875859 42 H 3.920586 3.412099 2.150667 1.083773 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084037 44 H 2.755793 4.010501 4.951685 5.010472 4.072196 45 H 3.476076 4.509612 5.736615 6.161268 5.452695 46 H 3.342627 3.675427 4.754652 5.459826 5.241311 47 H 4.028253 4.749415 5.661033 5.982880 5.427299 48 H 2.688410 3.216317 3.951590 4.259316 3.868845 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042742 5.011311 0.000000 35 H 2.849767 7.157187 4.820022 3.499917 0.000000 36 H 7.893342 8.808123 8.587888 5.272214 5.222105 37 H 9.201203 8.479085 9.343130 5.691443 6.843140 38 H 11.099177 9.236232 10.977275 7.076062 8.968537 39 H 9.486246 7.470543 9.568423 5.042893 8.102217 40 H 7.167569 6.531417 7.644512 2.781325 5.646531 41 H 3.373382 5.334797 4.315716 3.190510 4.540009 42 H 3.394406 8.036112 4.931851 6.955332 6.082562 43 H 2.138414 8.038537 4.167481 6.578486 4.591670 44 H 2.823940 5.170999 2.687102 3.653163 2.573109 45 H 4.121289 4.614708 3.794133 2.565370 3.034669 46 H 4.265049 7.477753 6.328303 2.686700 3.066683 47 H 4.448891 8.646091 6.897708 3.914225 2.517372 48 H 3.085088 7.941743 5.816240 3.777037 2.478522 36 37 38 39 40 36 H 0.000000 37 H 2.312727 0.000000 38 H 4.718424 2.458102 0.000000 39 H 6.313987 4.962959 4.309254 0.000000 40 H 4.774490 4.304687 4.962424 2.472898 0.000000 41 H 8.264935 8.881033 10.169857 7.397825 5.493237 42 H 11.135477 12.311223 13.992561 11.637083 9.546251 43 H 9.760281 11.223706 13.196615 11.594169 9.280581 44 H 6.059258 7.155227 9.108452 8.329612 6.131683 45 H 4.868612 5.583990 7.396833 6.698105 4.619531 46 H 5.837514 6.911110 8.490754 6.415576 4.082765 47 H 5.385319 6.977672 8.879556 7.567026 5.182376 48 H 6.721984 8.139691 9.955735 8.124235 5.739757 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100633 1.771372 0.000000 46 H 3.521127 6.412928 6.073298 4.787250 4.433184 47 H 4.921443 6.895500 6.004258 4.926907 4.844361 48 H 3.581125 5.154391 4.561886 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774973 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2267944878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2807 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2263 201. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954874 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13115394D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.36D+03 7.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 4.03D+00 5.36D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.04D-02 1.90D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 2.16D-05 1.07D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 8.80D-08 6.95D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.52D-10 3.17D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 2.01D-12 3.24D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 243.6886 Anisotropy = 159.1522 XX= 153.1477 YX= 91.9307 ZX= -143.5583 XY= 39.4101 YY= 298.9761 ZY= 46.1076 XZ= -92.1548 YZ= 37.5525 ZZ= 278.9420 Eigenvalues: 57.3788 323.8969 349.7901 2 F Isotropic = 310.9833 Anisotropy = 120.6497 XX= 316.3007 YX= 47.3366 ZX= -4.2520 XY= 35.3273 YY= 351.2867 ZY= 50.5632 XZ= 3.5644 YZ= 43.4461 ZZ= 265.3625 Eigenvalues: 240.2264 301.3071 391.4164 3 F Isotropic = 304.2977 Anisotropy = 105.2929 XX= 316.8649 YX= 38.7800 ZX= -16.0386 XY= 39.1662 YY= 333.2598 ZY= 50.8853 XZ= -15.2445 YZ= 50.2430 ZZ= 262.7685 Eigenvalues: 224.6415 313.7587 374.4930 4 O Isotropic = 288.6553 Anisotropy = 85.9441 XX= 255.3668 YX= 11.2474 ZX= -15.4486 XY= -6.2976 YY= 282.9203 ZY= -29.7630 XZ= 1.5677 YZ= -36.7013 ZZ= 327.6789 Eigenvalues: 254.6713 265.3433 345.9514 5 N Isotropic = 41.9198 Anisotropy = 137.3871 XX= -27.7528 YX= -69.2654 ZX= -26.3337 XY= -62.2014 YY= 61.8610 ZY= 32.4252 XZ= -31.3967 YZ= 25.1832 ZZ= 91.6511 Eigenvalues: -63.4963 55.7445 133.5111 6 N Isotropic = -40.6615 Anisotropy = 294.9811 XX= -139.6515 YX= -55.7769 ZX= -115.6818 XY= -47.1735 YY= 25.7417 ZY= 96.1722 XZ= -139.8078 YZ= 89.1671 ZZ= -8.0747 Eigenvalues: -217.6437 -60.3334 155.9926 7 N Isotropic = 5.6264 Anisotropy = 335.0486 XX= -69.2657 YX= -46.1797 ZX= -126.4861 XY= -61.6867 YY= 51.9972 ZY= 131.5863 XZ= -109.1137 YZ= 140.8035 ZZ= 34.1475 Eigenvalues: -152.9790 -59.1340 228.9921 8 N Isotropic = -37.6280 Anisotropy = 371.0682 XX= -46.2970 YX= 75.2258 ZX= -19.5643 XY= 82.6349 YY= 123.7782 ZY= 181.0519 XZ= 10.5120 YZ= 135.8004 ZZ= -190.3653 Eigenvalues: -262.2135 -60.4214 209.7508 9 N Isotropic = -4.2657 Anisotropy = 371.0499 XX= 42.1582 YX= -110.1990 ZX= 146.1326 XY= -108.6388 YY= -74.0190 ZY= -94.5563 XZ= 146.2021 YZ= -94.4883 ZZ= 19.0635 Eigenvalues: -140.6629 -115.2352 243.1009 10 C Isotropic = 46.7398 Anisotropy = 106.7008 XX= 4.1256 YX= -9.6989 ZX= -55.3892 XY= -13.1264 YY= 80.4491 ZY= 28.8996 XZ= -52.9103 YZ= 32.9648 ZZ= 55.6448 Eigenvalues: -30.5406 52.8864 117.8737 11 C Isotropic = 53.7394 Anisotropy = 106.2037 XX= 50.0670 YX= 4.6022 ZX= -43.1288 XY= -7.6524 YY= 62.2883 ZY= 56.8421 XZ= -39.3406 YZ= 56.1574 ZZ= 48.8631 Eigenvalues: -16.1622 52.8386 124.5419 12 C Isotropic = 134.9915 Anisotropy = 34.4454 XX= 140.5084 YX= 15.5832 ZX= -6.0922 XY= 17.7021 YY= 140.8752 ZY= 7.4928 XZ= -0.4662 YZ= 11.5138 ZZ= 123.5910 Eigenvalues: 114.5620 132.4574 157.9551 13 C Isotropic = 109.9351 Anisotropy = 21.2299 XX= 116.9215 YX= -5.5615 ZX= 9.8915 XY= -2.0039 YY= 113.4394 ZY= -3.7150 XZ= 11.5238 YZ= -2.2805 ZZ= 99.4445 Eigenvalues: 94.2979 111.4191 124.0884 14 C Isotropic = 146.0867 Anisotropy = 21.4192 XX= 139.8869 YX= 12.2944 ZX= -0.4985 XY= 12.0018 YY= 147.5523 ZY= -5.4341 XZ= -10.8110 YZ= -1.2396 ZZ= 150.8208 Eigenvalues: 130.6248 147.2691 160.3662 15 C Isotropic = 171.8129 Anisotropy = 26.6248 XX= 160.1262 YX= -0.7531 ZX= -1.5725 XY= 4.2570 YY= 173.9892 ZY= 14.3761 XZ= -2.1976 YZ= 8.2618 ZZ= 181.3233 Eigenvalues: 159.1525 166.7234 189.5627 16 C Isotropic = 15.1483 Anisotropy = 126.4194 XX= -7.9021 YX= 33.1750 ZX= -5.4924 XY= 12.4381 YY= 77.3697 ZY= 46.4203 XZ= 26.7114 YZ= 40.8703 ZZ= -24.0228 Eigenvalues: -40.3677 -13.6154 99.4279 17 C Isotropic = 72.6683 Anisotropy = 113.2943 XX= 61.3811 YX= 8.1187 ZX= 33.7510 XY= 9.5304 YY= 134.9927 ZY= 28.2675 XZ= 23.6360 YZ= 41.8224 ZZ= 21.6310 Eigenvalues: 0.8583 68.9487 148.1978 18 C Isotropic = 44.1653 Anisotropy = 85.6485 XX= 49.8034 YX= 6.1663 ZX= 17.8166 XY= 11.4104 YY= 82.6684 ZY= 42.3502 XZ= -8.4961 YZ= 39.0879 ZZ= 0.0241 Eigenvalues: -16.6818 47.9134 101.2643 19 C Isotropic = 79.7981 Anisotropy = 310.8276 XX= 117.5646 YX= -90.1748 ZX= 124.1108 XY= -90.0588 YY= 24.7111 ZY= -79.5885 XZ= 124.3321 YZ= -79.4082 ZZ= 97.1185 Eigenvalues: -30.7282 -16.8940 287.0165 20 C Isotropic = 58.3124 Anisotropy = 171.5048 XX= 31.7592 YX= 68.8732 ZX= -19.9545 XY= 76.9770 YY= 132.4692 ZY= 26.5381 XZ= -14.6917 YZ= 30.8350 ZZ= 10.7087 Eigenvalues: -28.3796 30.6678 172.6489 21 C Isotropic = 70.6861 Anisotropy = 160.3006 XX= 27.3259 YX= 71.5602 ZX= 28.3408 XY= 67.7402 YY= 144.5610 ZY= -11.3275 XZ= 34.3250 YZ= 1.4149 ZZ= 40.1713 Eigenvalues: -20.5155 55.0206 177.5531 22 C Isotropic = 62.5840 Anisotropy = 171.3813 XX= 67.1084 YX= 51.1273 ZX= 15.0959 XY= 49.7985 YY= 149.6580 ZY= 21.1337 XZ= 27.8935 YZ= 15.7052 ZZ= -29.0145 Eigenvalues: -33.9590 44.8727 176.8382 23 C Isotropic = 83.4200 Anisotropy = 130.8992 XX= 59.5615 YX= 57.8236 ZX= -30.2575 XY= 58.2118 YY= 137.5477 ZY= 34.8863 XZ= -31.5216 YZ= 32.5965 ZZ= 53.1509 Eigenvalues: -4.4260 83.9999 170.6862 24 C Isotropic = 61.9599 Anisotropy = 172.4062 XX= 10.1589 YX= 74.6090 ZX= 38.7072 XY= 76.6817 YY= 139.8577 ZY= 0.7941 XZ= 25.9171 YZ= 8.1879 ZZ= 35.8631 Eigenvalues: -35.4428 44.4252 176.8974 25 C Isotropic = 68.8479 Anisotropy = 165.0679 XX= 68.2530 YX= 49.8640 ZX= 21.8669 XY= 54.1843 YY= 151.4022 ZY= 11.0335 XZ= 25.0414 YZ= 14.5095 ZZ= -13.1116 Eigenvalues: -19.3971 47.0476 178.8931 26 C Isotropic = 63.4558 Anisotropy = 145.0305 XX= 54.8947 YX= 49.0428 ZX= 26.9273 XY= 52.7150 YY= 117.7782 ZY= 35.8265 XZ= 15.3683 YZ= 42.8358 ZZ= 17.6947 Eigenvalues: 3.6800 26.5446 160.1429 27 C Isotropic = 77.5757 Anisotropy = 148.6613 XX= 49.2174 YX= 72.7542 ZX= -1.3605 XY= 71.2117 YY= 120.4516 ZY= 42.4431 XZ= 7.7645 YZ= 38.0633 ZZ= 63.0581 Eigenvalues: -1.5083 57.5522 176.6833 28 C Isotropic = 36.6380 Anisotropy = 90.9258 XX= 3.9225 YX= 37.6057 ZX= 42.3476 XY= 36.0687 YY= 76.2916 ZY= 0.8856 XZ= 47.4396 YZ= -1.9562 ZZ= 29.6999 Eigenvalues: -37.9683 50.6271 97.2552 29 C Isotropic = 79.1349 Anisotropy = 140.3456 XX= 83.3013 YX= 41.4270 ZX= 26.4379 XY= 43.8542 YY= 132.4345 ZY= 41.1228 XZ= 21.6051 YZ= 43.3067 ZZ= 21.6690 Eigenvalues: 6.0477 58.6585 172.6987 30 C Isotropic = 78.5527 Anisotropy = 138.5664 XX= 54.2083 YX= 67.2924 ZX= -1.0119 XY= 67.2777 YY= 117.6691 ZY= 39.9006 XZ= 2.3299 YZ= 38.1018 ZZ= 63.7807 Eigenvalues: 3.7446 60.9832 170.9304 31 C Isotropic = 40.8209 Anisotropy = 78.8984 XX= 6.8690 YX= 36.6965 ZX= 34.8425 XY= 35.0061 YY= 74.7401 ZY= -3.4399 XZ= 41.6656 YZ= -4.8805 ZZ= 40.8537 Eigenvalues: -28.4043 57.4473 93.4199 32 H Isotropic = 24.0330 Anisotropy = 4.2037 XX= 24.7750 YX= 2.1131 ZX= 1.0037 XY= 2.5600 YY= 24.1741 ZY= -1.4422 XZ= 1.1987 YZ= -1.4385 ZZ= 23.1500 Eigenvalues: 20.7526 24.5110 26.8355 33 H Isotropic = 24.4403 Anisotropy = 7.6602 XX= 22.0957 YX= 2.8677 ZX= 1.9987 XY= 3.1475 YY= 28.3330 ZY= 0.0610 XZ= 0.0364 YZ= -0.8388 ZZ= 22.8921 Eigenvalues: 20.4048 23.3690 29.5471 34 H Isotropic = 25.9695 Anisotropy = 25.5851 XX= 23.0203 YX= -1.7393 ZX= -2.9716 XY= -0.3398 YY= 20.6810 ZY= -15.3032 XZ= -1.1009 YZ= -12.6188 ZZ= 34.2073 Eigenvalues: 11.5930 23.2893 43.0263 35 H Isotropic = 27.6441 Anisotropy = 5.4648 XX= 29.4841 YX= -2.2102 ZX= -1.7803 XY= -1.9711 YY= 26.7400 ZY= -4.7408 XZ= -0.2327 YZ= -3.4344 ZZ= 26.7083 Eigenvalues: 21.9915 29.6536 31.2874 36 H Isotropic = 23.9817 Anisotropy = 6.0507 XX= 25.5153 YX= -1.7781 ZX= 0.1620 XY= -0.3743 YY= 20.1411 ZY= -2.8545 XZ= 1.6850 YZ= -2.7599 ZZ= 26.2886 Eigenvalues: 18.9815 24.9480 28.0155 37 H Isotropic = 23.7191 Anisotropy = 9.0601 XX= 23.6318 YX= -2.2456 ZX= 2.5023 XY= -2.2391 YY= 19.3237 ZY= -1.1577 XZ= 1.7229 YZ= -2.9422 ZZ= 28.2019 Eigenvalues: 18.2408 23.1574 29.7592 38 H Isotropic = 23.8513 Anisotropy = 6.0613 XX= 26.3751 YX= -2.9345 ZX= -0.2460 XY= -3.0848 YY= 21.5751 ZY= -0.8140 XZ= 0.5138 YZ= -1.0886 ZZ= 23.6037 Eigenvalues: 19.9493 23.7124 27.8921 39 H Isotropic = 23.7767 Anisotropy = 7.0550 XX= 22.7904 YX= -1.7553 ZX= 1.4161 XY= -1.5477 YY= 21.0817 ZY= -2.3617 XZ= 0.6901 YZ= -1.8113 ZZ= 27.4580 Eigenvalues: 19.8461 23.0040 28.4800 40 H Isotropic = 23.2977 Anisotropy = 9.8166 XX= 25.0364 YX= -4.3112 ZX= 1.5262 XY= -5.3602 YY= 21.0931 ZY= -3.7598 XZ= 1.2161 YZ= -2.8795 ZZ= 23.7636 Eigenvalues: 17.1597 22.8913 29.8421 41 H Isotropic = 24.3233 Anisotropy = 11.3331 XX= 23.0366 YX= -1.3670 ZX= -4.7239 XY= -0.4888 YY= 20.3181 ZY= -1.0174 XZ= -4.2052 YZ= -0.5738 ZZ= 29.6151 Eigenvalues: 19.3359 21.7552 31.8787 42 H Isotropic = 24.5280 Anisotropy = 3.3932 XX= 25.3699 YX= -2.5201 ZX= -0.5460 XY= -2.2951 YY= 22.5227 ZY= -1.3261 XZ= -0.5457 YZ= -1.3381 ZZ= 25.6914 Eigenvalues: 20.7375 26.0564 26.7902 43 H Isotropic = 24.4302 Anisotropy = 5.5615 XX= 23.8953 YX= -1.4180 ZX= -1.1901 XY= -1.2928 YY= 21.9920 ZY= -1.9739 XZ= -0.8617 YZ= -2.0159 ZZ= 27.4033 Eigenvalues: 20.5530 24.5998 28.1379 44 H Isotropic = 26.9917 Anisotropy = 4.6237 XX= 28.2040 YX= -1.0795 ZX= 2.1362 XY= -2.2915 YY= 28.0895 ZY= -0.4424 XZ= -0.0200 YZ= -0.6388 ZZ= 24.6817 Eigenvalues: 24.3866 26.5144 30.0742 45 H Isotropic = 27.7345 Anisotropy = 7.9996 XX= 26.3978 YX= 4.9363 ZX= -2.5770 XY= 3.7964 YY= 28.1995 ZY= -2.5741 XZ= -0.7170 YZ= -0.9784 ZZ= 28.6060 Eigenvalues: 22.8357 27.3002 33.0675 46 H Isotropic = 30.0028 Anisotropy = 6.5303 XX= 29.8574 YX= -1.8232 ZX= 0.6078 XY= -3.2293 YY= 32.7576 ZY= 1.3178 XZ= 0.1505 YZ= 1.3432 ZZ= 27.3935 Eigenvalues: 26.6902 28.9620 34.3564 47 H Isotropic = 30.6954 Anisotropy = 9.2301 XX= 31.5122 YX= 4.4974 ZX= -0.1099 XY= 5.9066 YY= 31.4188 ZY= 2.0826 XZ= 0.0561 YZ= 1.2948 ZZ= 29.1553 Eigenvalues: 25.8031 29.4343 36.8488 48 H Isotropic = 30.8029 Anisotropy = 7.1997 XX= 26.6953 YX= 3.2100 ZX= 0.1335 XY= 3.2347 YY= 30.1820 ZY= -0.5752 XZ= 1.4588 YZ= -0.0418 ZZ= 35.5314 Eigenvalues: 24.7094 32.0966 35.6027 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93488 -24.72485 -24.71103 -19.15227 -14.42525 Alpha occ. eigenvalues -- -14.36113 -14.35891 -14.34315 -14.32760 -10.28528 Alpha occ. eigenvalues -- -10.28076 -10.27802 -10.27685 -10.25474 -10.24899 Alpha occ. eigenvalues -- -10.24124 -10.24123 -10.23892 -10.23733 -10.23370 Alpha occ. eigenvalues -- -10.22884 -10.22550 -10.22202 -10.21995 -10.21911 Alpha occ. eigenvalues -- -10.21363 -10.21355 -10.21114 -10.21034 -10.20680 Alpha occ. eigenvalues -- -10.18897 -7.99608 -5.95991 -5.95626 -5.95344 Alpha occ. eigenvalues -- -1.23208 -1.22215 -1.07811 -1.03791 -0.98734 Alpha occ. eigenvalues -- -0.91427 -0.90538 -0.88227 -0.88071 -0.84565 Alpha occ. eigenvalues -- -0.82879 -0.81890 -0.80350 -0.78069 -0.77053 Alpha occ. 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-0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004091 0.000000 0.000000 0.000083 -0.000000 -0.000002 21 C 0.000280 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000043 -0.000000 -0.000000 -0.000105 0.000000 0.000002 26 C -0.000198 -0.059943 0.003463 -0.046381 -0.003145 -0.000103 27 C 0.000003 0.002816 -0.038532 -0.007554 0.000934 0.000036 28 C 0.000000 -0.000048 0.288881 0.000750 -0.000015 0.000002 29 C 0.000000 0.002821 -0.043520 -0.000005 0.000012 0.000000 30 C -0.000001 -0.042698 0.003242 -0.000061 -0.000007 0.000001 31 C -0.000026 0.278563 0.000110 0.002927 -0.001116 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005599 -0.049534 33 H 0.000000 0.000044 0.000000 0.000013 -0.044189 0.003741 34 H 0.001154 0.000001 0.000000 0.279343 -0.000528 0.002190 35 H 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-0.123591 15 C -0.309780 16 C 0.089805 17 C -0.343406 18 C 0.267664 19 C 0.252771 20 C 0.102032 21 C -0.130867 22 C -0.089972 23 C 0.095831 24 C -0.085950 25 C -0.120149 26 C -0.001723 27 C -0.160454 28 C 0.355449 29 C -0.142709 30 C -0.137374 31 C 0.309785 32 H 0.125798 33 H 0.148878 34 H 0.337649 35 H 0.130455 36 H 0.166628 37 H 0.116573 38 H 0.130588 39 H 0.131092 40 H 0.127276 41 H 0.138972 42 H 0.128126 43 H 0.129574 44 H 0.145708 45 H 0.149504 46 H 0.128993 47 H 0.119469 48 H 0.124629 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286057 2 F -0.303756 3 F -0.303012 4 O -0.253796 5 N -0.258496 6 N -0.292424 7 N -0.495584 8 N -0.518496 9 N -0.519577 10 C 0.336234 11 C 0.427531 12 C 0.226580 13 C 0.269000 14 C 0.006864 15 C 0.063312 16 C 0.089805 17 C -0.176777 18 C 0.267664 19 C 0.252771 20 C 0.102032 21 C -0.014294 22 C 0.040616 23 C 0.095831 24 C 0.045142 25 C 0.007127 26 C -0.001723 27 C -0.021483 28 C 0.355449 29 C -0.014582 30 C -0.007800 31 C 0.309785 Electronic spatial extent (au): = 100134.5781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4378 Y= 0.5842 Z= -2.9615 Tot= 10.8656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0876 YY= -195.3792 ZZ= -228.3343 XY= -84.8556 XZ= -79.7711 YZ= -6.4504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5128 YY= 12.2212 ZZ= -20.7339 XY= -84.8556 XZ= -79.7711 YZ= -6.4504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9719 YYY= -5075.2149 ZZZ= -3834.4360 XYY= -889.4663 XXY= -1660.2847 XXZ= -1196.5174 XZZ= -904.5216 YZZ= -1538.6871 YYZ= -1193.2042 XYZ= -491.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4049.1747 YYYY= -93186.1663 ZZZZ= -58066.3514 XXXY= -2062.6179 XXXZ= -2671.6554 YYYX= -10576.2523 YYYZ= -26911.0533 ZZZX= -11419.0673 ZZZY= -23582.0256 XXYY= -15965.6634 XXZZ= -10718.2360 YYZZ= -21535.1048 XXYZ= -8339.9536 YYXZ= -4408.4564 ZZXY= -4813.2261 N-N= 3.103226794488D+03 E-N=-1.040729454940D+04 KE= 1.781556838132D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\28-Feb-2024\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=chloroform)\\Isavuconazole_GALJUC_2113413_opt_chloroform_UV\\0, 1\S,0,-2.977993,7.974257,6.702291\F,0,-2.003604,10.818829,2.785166\F,0 ,2.377392,9.356585,-0.093088\O,0,1.104307,8.430153,4.457683\N,0,1.1224 61,11.237029,5.083702\N,0,2.14846,10.961319,5.935465\N,0,2.686647,12.6 99818,4.577293\N,0,-0.488733,7.369761,6.502958\N,0,3.757895,4.173528,1 2.013763\C,0,3.055035,11.863421,5.589429\C,0,1.466717,12.272551,4.2864 36\C,0,-0.098517,10.448753,5.105077\C,0,-0.044207,9.199796,4.166802\C, 0,-1.346059,8.335225,4.375395\C,0,-1.366486,7.102225,3.44796\C,0,-1.46 9266,7.886388,5.812745\C,0,-2.190471,7.267122,8.067147\C,0,-0.869117,7 .017951,7.78877\C,0,2.976151,4.657913,11.300126\C,0,0.119875,6.419334, 8.70297\C,0,-0.123038,6.335053,10.085868\C,0,0.806285,5.757106,10.9393 08\C,0,2.013031,5.252994,10.422828\C,0,2.270863,5.338896,9.04438\C,0,1 .332041,5.916223,8.199009\C,0,0.073124,9.649833,2.707132\C,0,1.187297, 9.292126,1.939513\C,0,1.288488,9.719079,0.621404\C,0,0.316214,10.50151 2,0.011888\C,0,-0.799851,10.86626,0.764158\C,0,-0.898198,10.438859,2.0 81038\H,0,4.012295,11.924387,6.088976\H,0,0.807965,12.677401,3.531634\ H,0,0.943075,7.997893,5.319702\H,0,-2.20665,8.966006,4.140123\H,0,-2.7 41124,7.060349,8.972637\H,0,-1.03845,6.738939,10.504402\H,0,0.609172,5 .700344,12.004044\H,0,3.20114,4.951349,8.643928\H,0,1.529878,5.974444, 7.13549\H,0,1.967518,8.683935,2.377047\H,0,0.431841,10.814376,-1.01928 1\H,0,-1.592286,11.475063,0.34399\H,0,-0.933249,11.093544,4.827817\H,0 ,-0.236615,10.124383,6.136705\H,0,-0.483635,6.482942,3.620356\H,0,-2.2 58438,6.499687,3.638377\H,0,-1.378543,7.408069,2.399393\\Version=ES64L -G16RevA.03\HF=-1795.4395487\RMSD=3.763e-09\Dipole=-4.1065629,0.229837 ,-1.1651545\Quadrupole=6.3290238,9.0861528,-15.4151766,-63.0880619,-59 .3078663,-4.7957037\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 30 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 56.8 seconds. File lengths (MBytes): RWF= 294 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:27:56 2024.