Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-58403.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= 58405. 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 3-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------------ # M062X/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=-55/1,2,3,8; 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; --------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chloroform_NMR --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75145 -1.56014 2.61201 F -3.55221 -0.91102 1.74567 F -6.94308 -0.98305 -1.47779 O -0.78501 0.29812 -1.23024 N -2.19298 2.00365 0.779 N 1.56653 -1.04146 0.23981 N -1.98587 2.73994 -0.33207 N -3.81593 3.46912 0.76375 N 8.68877 0.79661 -1.72484 C -1.5054 -0.18355 -0.1223 C -0.869 -1.54343 0.28529 C -1.37901 0.83168 1.03904 C -2.9769 -0.39879 -0.48939 C -0.78095 -2.49305 -0.91205 C 0.49568 -1.35666 0.89739 C -3.93403 -0.75721 0.45772 C -3.42359 -0.24567 -1.8025 C 2.66484 -0.9365 1.0694 C -5.27065 -0.95932 0.16198 C -4.75661 -0.43993 -2.15306 C -3.29346 2.44115 1.41025 C 2.41009 -1.17961 2.39156 C -5.6556 -0.79339 -1.15991 C 3.96912 -0.57443 0.48328 C -2.9827 3.60769 -0.29613 C 5.15394 -0.66813 1.22514 C 4.02718 -0.12698 -0.84267 C 6.37008 -0.31438 0.66281 C 5.2392 0.22775 -1.4158 C 6.41421 0.13602 -0.66203 C 7.67419 0.50197 -1.25108 H -1.52372 -1.97547 1.0496 H -0.33311 1.13859 1.11752 H -1.70638 0.40687 1.98793 H -0.1172 -2.07268 -1.6682 H -1.76903 -2.64867 -1.35112 H -0.38459 -3.45933 -0.59305 H -1.01929 1.23559 -1.34698 H -2.69814 0.02432 -2.56091 H -5.98015 -1.23294 0.93259 H -5.10088 -0.32205 -3.17328 H -3.66052 1.98906 2.3212 H 3.08855 -1.14851 3.23107 H -3.10505 4.3644 -1.05751 H 5.1323 -1.03192 2.24672 H 3.10888 -0.05979 -1.41407 H 7.28557 -0.38997 1.23859 H 5.28206 0.57636 -2.44155 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.560139 2.612007 2 9 0 -3.552208 -0.911015 1.745670 3 9 0 -6.943079 -0.983049 -1.477788 4 8 0 -0.785012 0.298117 -1.230241 5 7 0 -2.192976 2.003648 0.778996 6 7 0 1.566530 -1.041456 0.239810 7 7 0 -1.985872 2.739937 -0.332068 8 7 0 -3.815930 3.469122 0.763748 9 7 0 8.688773 0.796607 -1.724844 10 6 0 -1.505401 -0.183549 -0.122295 11 6 0 -0.868997 -1.543433 0.285290 12 6 0 -1.379007 0.831677 1.039041 13 6 0 -2.976902 -0.398791 -0.489385 14 6 0 -0.780945 -2.493047 -0.912046 15 6 0 0.495677 -1.356664 0.897394 16 6 0 -3.934028 -0.757207 0.457717 17 6 0 -3.423585 -0.245673 -1.802503 18 6 0 2.664844 -0.936503 1.069397 19 6 0 -5.270649 -0.959319 0.161976 20 6 0 -4.756605 -0.439933 -2.153055 21 6 0 -3.293463 2.441148 1.410245 22 6 0 2.410086 -1.179608 2.391558 23 6 0 -5.655601 -0.793385 -1.159908 24 6 0 3.969119 -0.574428 0.483279 25 6 0 -2.982704 3.607686 -0.296126 26 6 0 5.153936 -0.668131 1.225138 27 6 0 4.027183 -0.126984 -0.842673 28 6 0 6.370083 -0.314382 0.662812 29 6 0 5.239198 0.227745 -1.415801 30 6 0 6.414212 0.136016 -0.662031 31 6 0 7.674192 0.501974 -1.251077 32 1 0 -1.523724 -1.975473 1.049597 33 1 0 -0.333113 1.138594 1.117519 34 1 0 -1.706382 0.406869 1.987929 35 1 0 -0.117202 -2.072685 -1.668195 36 1 0 -1.769031 -2.648674 -1.351116 37 1 0 -0.384588 -3.459328 -0.593051 38 1 0 -1.019293 1.235591 -1.346978 39 1 0 -2.698141 0.024317 -2.560906 40 1 0 -5.980148 -1.232944 0.932588 41 1 0 -5.100880 -0.322049 -3.173282 42 1 0 -3.660522 1.989064 2.321195 43 1 0 3.088547 -1.148513 3.231065 44 1 0 -3.105050 4.364400 -1.057513 45 1 0 5.132297 -1.031925 2.246722 46 1 0 3.108879 -0.059792 -1.414072 47 1 0 7.285567 -0.389970 1.238587 48 1 0 5.282063 0.576356 -2.441551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437722 0.000000 3 F 8.732997 4.679089 0.000000 4 O 4.536155 4.239743 6.294796 0.000000 5 N 4.972942 3.358159 6.047885 2.988015 0.000000 6 N 2.561388 5.337238 8.681417 3.079814 4.867984 7 N 5.886524 4.483286 6.304538 2.865530 1.348880 8 N 7.040631 4.496590 5.884333 4.818478 2.186739 9 N 9.346851 12.837525 15.734771 9.499775 11.231145 10 C 3.803260 2.864947 5.660822 1.406594 2.463517 11 C 2.835443 3.119661 6.349563 2.386461 3.818174 12 C 3.568452 2.873865 6.370758 2.405651 1.450409 13 C 4.986780 2.364069 4.129026 2.416388 2.827551 14 C 3.954428 4.152852 6.369620 2.809246 5.007367 15 C 1.745486 4.159753 7.817683 2.984174 4.305179 16 C 5.219135 1.352134 3.584909 3.725482 3.279756 17 C 6.216642 3.612306 3.610540 2.754135 3.638404 18 C 2.535674 6.253777 9.939945 4.325983 5.685705 19 C 6.529113 2.337404 2.342309 4.862135 4.316475 20 C 7.368809 4.107621 2.351942 4.143652 4.597848 21 C 5.815140 3.378825 5.778024 4.225763 1.341996 22 C 1.715947 6.003188 10.123842 5.050718 5.824230 23 C 7.474327 3.588939 1.339634 4.991889 4.855153 24 C 3.982022 7.633956 11.094540 5.128279 6.686205 25 C 7.007679 4.991185 6.177034 4.081136 2.086264 26 C 4.701167 8.725072 12.399305 6.498740 7.830362 27 C 4.971838 8.047446 11.021927 4.846456 6.771985 28 C 6.076208 9.999021 13.500725 7.426587 8.872020 29 C 6.289646 9.411721 12.242456 6.027478 7.950357 30 C 6.757451 10.306446 13.428886 7.223432 8.924589 31 C 8.191464 11.705088 14.694261 8.461686 10.185147 32 H 2.791065 2.394230 6.061517 3.303418 4.044073 33 H 3.270005 3.867563 7.411386 2.534283 2.078944 34 H 3.209288 2.280917 6.431645 3.349234 2.061067 35 H 4.397430 4.980283 6.914923 2.501695 5.187877 36 H 4.821211 3.973571 5.437014 3.109097 5.134317 37 H 3.894855 4.690131 7.066012 3.832068 5.915817 38 H 5.159961 4.537405 6.326983 0.973331 2.547000 39 H 6.416324 4.488972 4.495267 2.346422 3.915085 40 H 6.945640 2.580627 2.607604 5.831931 4.984154 41 H 8.321791 5.190506 2.589463 4.773545 5.430034 42 H 5.669825 2.958618 5.834459 4.872428 2.128916 43 H 2.452487 6.808996 11.083059 6.082799 6.621423 44 H 7.964806 5.990642 6.595628 4.684770 3.126946 45 H 4.427670 8.699787 12.636814 6.990910 8.064028 46 H 4.900798 7.421498 10.094470 3.914624 6.097294 47 H 6.778662 10.862136 14.497752 8.467752 9.786900 48 H 7.115442 9.888854 12.361823 6.193068 8.263492 6 7 8 9 10 6 N 0.000000 7 N 5.219726 0.000000 8 N 7.042066 2.254248 0.000000 9 N 7.613454 10.939123 13.027011 0.000000 10 C 3.209966 2.970122 4.411986 10.365812 0.000000 11 C 2.487135 4.469429 5.834299 10.043276 1.555770 12 C 3.581003 2.426867 3.601457 10.440330 1.547695 13 C 4.646237 3.295224 4.151513 11.791663 1.531796 14 C 2.990740 5.401143 6.896875 10.057734 2.546041 15 C 1.295569 4.944876 6.472714 8.867893 2.533827 16 C 5.512206 4.080329 4.239040 12.903992 2.561977 17 C 5.450281 3.625337 4.532028 12.157368 2.550762 18 C 1.380407 6.091755 7.842409 6.862884 4.402046 19 C 6.838115 4.971754 4.699939 14.195381 3.854831 20 C 6.787464 4.593967 4.967225 13.508908 3.841881 21 C 6.092453 2.198801 1.321991 12.494290 3.526312 22 C 2.315317 6.488869 7.938749 7.763511 4.758427 23 C 7.360701 5.161065 5.025317 14.443278 4.321192 24 C 2.459639 6.863798 8.777012 5.388012 5.521764 25 C 6.526659 1.322102 1.355285 12.089945 4.072604 26 C 3.738947 8.063292 9.888794 4.831452 6.811546 27 C 2.839514 6.681077 8.776502 4.833391 5.579573 28 C 4.876647 8.952130 10.866460 3.508778 7.915602 29 C 4.223791 7.725751 9.861658 3.509798 6.879821 30 C 5.069495 8.800607 10.853490 2.596070 7.944414 31 C 6.473674 9.958408 12.036876 1.157859 9.274105 32 H 3.328335 4.935349 5.914350 10.939700 2.141181 33 H 3.021859 2.719782 4.205536 9.465221 2.158578 34 H 3.983154 3.302076 3.914870 11.045172 2.200462 35 H 2.745700 5.332775 7.092712 9.261816 2.808156 36 H 4.029908 5.488407 6.788952 11.017046 2.767010 37 H 3.216617 6.408050 7.849741 10.085624 3.494075 38 H 3.793326 2.056058 4.155118 9.725330 1.936520 39 H 5.212226 3.584639 4.916244 11.443655 2.722620 40 H 7.580828 5.773853 5.178974 15.045207 4.715651 41 H 7.524699 5.210713 5.614649 13.910568 4.717539 42 H 6.390484 3.226154 2.154151 13.049807 3.916049 43 H 3.357917 7.318858 8.664988 7.727034 5.768929 44 H 7.261542 2.101835 2.150317 12.339722 4.910942 45 H 4.091758 8.458453 10.125680 5.636079 7.098663 46 H 2.465326 5.913180 8.071500 5.653779 4.793285 47 H 5.842035 9.910744 11.762708 3.486958 8.898074 48 H 4.859238 7.871079 10.070527 3.488245 7.212910 11 12 13 14 15 11 C 0.000000 12 C 2.543501 0.000000 13 C 2.520633 2.530495 0.000000 14 C 1.530730 3.901052 3.063785 0.000000 15 C 1.507279 2.885020 3.859985 2.489017 0.000000 16 C 3.168958 3.064412 1.393397 3.851146 4.491653 17 C 3.545276 3.662698 1.395439 3.581501 4.887163 18 C 3.670316 4.413628 5.877775 4.268771 2.216169 19 C 4.441952 4.372847 2.449436 4.864492 5.826597 20 C 4.719824 4.818157 2.436562 4.643410 6.142646 21 C 4.797963 2.528504 3.431335 6.004337 5.389246 22 C 3.914220 4.497977 6.158664 4.777196 2.434920 23 C 5.055962 5.075969 2.789397 5.168419 6.510606 24 C 4.938171 5.557738 7.015991 5.309533 3.584436 25 C 5.598199 3.472858 4.011140 6.515063 6.178058 26 C 6.158343 6.705475 8.314004 6.566634 4.720262 27 C 5.220269 5.804030 7.018255 5.359213 4.124498 28 C 7.352372 7.842410 9.418111 7.639631 5.970764 29 C 6.583375 7.084604 8.291869 6.625602 5.510192 30 C 7.534129 8.006988 9.407914 7.664513 6.299917 31 C 8.917970 9.344183 10.716219 8.976326 7.720203 32 H 1.095213 2.810898 2.639340 2.160474 2.117562 33 H 2.858854 1.092818 3.454752 4.184316 2.638496 34 H 2.721006 1.089965 2.898343 4.204260 3.024629 35 H 2.159029 4.166125 3.517016 1.090422 2.733231 36 H 2.170125 4.240025 2.695089 1.092390 3.442962 37 H 2.162588 4.697373 4.012197 1.092042 2.723507 38 H 3.226432 2.446554 2.690521 3.761478 3.748617 39 H 3.728866 3.918107 2.132587 3.568123 4.905856 40 H 5.161324 5.044253 3.425975 5.658820 6.477102 41 H 5.600208 5.738213 3.423518 5.337439 6.997305 42 H 4.941261 2.861603 3.750806 6.231784 5.522236 43 H 4.949314 5.355853 7.154964 5.826329 3.494613 44 H 6.457983 4.455883 4.798664 7.242044 7.036865 45 H 6.334381 6.879577 8.581739 6.861423 4.839875 46 H 4.573021 5.191686 6.164957 4.615570 3.722039 47 H 8.290728 8.752547 10.406932 8.609110 6.866842 48 H 7.054410 7.519944 8.542386 6.965679 6.147732 16 17 18 19 20 16 C 0.000000 17 C 2.372934 0.000000 18 C 6.629586 6.767128 0.000000 19 C 1.383787 2.789286 7.987239 0.000000 20 C 2.755617 1.391965 8.106089 2.427627 0.000000 21 C 3.398104 4.190190 6.857560 4.126817 4.810251 22 C 6.645746 7.245281 1.368251 8.000828 8.518338 23 C 2.362590 2.386381 8.615108 1.386759 1.385447 24 C 7.905302 7.744995 1.475048 9.253361 9.116282 25 C 4.530517 4.160760 7.376253 5.128556 4.793551 26 C 9.120743 9.105984 2.508358 10.482704 10.472969 27 C 8.091296 7.513275 2.483405 9.388918 8.886505 28 C 10.315661 10.099427 3.779040 11.669337 11.478156 29 C 9.414259 8.684323 3.762842 10.693708 10.045169 30 C 10.446902 9.911035 4.266837 11.764979 11.284592 31 C 11.800690 11.136593 5.705031 13.103473 12.499019 32 H 2.764789 3.838770 4.315548 3.982447 4.802747 33 H 4.122619 4.471436 3.646380 5.449180 5.723258 34 H 2.942623 4.212122 4.664329 4.231380 5.212359 35 H 4.562691 3.779971 4.065108 5.580961 4.942168 36 H 3.396577 2.952239 5.333822 4.171894 3.800953 37 H 4.583023 4.585396 4.292716 5.540190 5.537589 38 H 3.965331 2.860466 4.912202 5.016832 4.174283 39 H 3.354144 1.083669 6.547051 3.872909 2.149220 40 H 2.153703 3.871878 8.651155 1.082637 3.412787 41 H 3.838627 2.167530 8.870420 3.399835 1.083183 42 H 3.330069 4.696283 7.080692 3.993457 5.207719 43 H 7.560499 8.280084 2.212980 8.906810 9.541344 44 H 5.404996 4.680732 8.118805 5.875284 5.197063 45 H 9.245229 9.498291 2.735603 10.610029 10.839690 46 H 7.320691 6.546642 2.670844 8.573772 7.909263 47 H 11.252730 11.133507 4.656007 12.615142 12.510781 48 H 9.752973 8.767692 4.633070 10.977084 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.826662 0.000000 23 C 4.758948 8.821416 0.000000 24 C 7.918211 2.537391 9.766434 0.000000 25 C 2.090235 7.695714 5.221104 8.150177 0.000000 26 C 9.003357 3.025038 11.070240 1.401045 9.316747 27 C 8.078539 3.766068 9.710872 1.400616 7.961469 28 C 10.076494 4.406672 12.172462 2.421670 10.187090 29 C 9.256997 4.947777 10.945539 2.421381 8.959763 30 C 10.190531 5.204642 12.115777 2.791943 10.024391 31 C 11.451309 6.618710 13.392895 4.230153 11.141221 32 H 4.771644 4.231917 4.832355 5.696926 5.925475 33 H 3.247462 3.810824 6.103122 4.673960 3.887819 34 H 2.644019 4.430026 5.190936 5.953002 4.134143 35 H 6.319819 4.864809 5.706911 4.855063 6.508478 36 H 5.987929 5.799205 4.310926 6.371332 6.459725 37 H 6.876799 4.681369 5.933983 5.332532 7.535321 38 H 3.771935 5.618761 5.064296 5.613400 3.253630 39 H 4.686739 7.215977 3.373129 7.353769 4.248616 40 H 4.576613 8.516306 2.162656 9.981154 5.824612 41 H 5.648959 9.387090 2.140922 9.782587 5.311075 42 H 1.081176 6.848191 4.882667 8.255958 3.151150 43 H 7.545270 1.079837 9.791164 2.941991 8.480719 44 H 3.134362 8.546861 5.754871 8.764127 1.080414 45 H 9.151796 2.730059 11.315510 2.161485 9.687379 46 H 7.431114 4.028042 8.798799 2.145881 7.197748 47 H 10.952651 5.071803 13.167739 3.406368 11.125376 48 H 9.584019 5.889873 11.097355 3.406282 9.060805 26 27 28 29 30 26 C 0.000000 27 C 2.416248 0.000000 28 C 1.385771 2.791198 0.000000 29 C 2.790058 1.386827 2.427640 0.000000 30 C 2.407562 2.408258 1.400005 1.399014 0.000000 31 C 3.721892 3.723313 2.455628 2.455918 1.438211 32 H 6.806695 6.148997 8.075953 7.527913 8.390404 33 H 5.777849 4.945323 6.873917 6.188538 7.049706 34 H 6.985803 6.416469 8.216169 7.736830 8.546326 35 H 6.174872 4.652222 7.114077 5.834955 6.967790 36 H 7.647686 6.341414 8.703448 7.575833 8.671494 37 H 6.463114 5.534487 7.556021 6.774835 7.691225 38 H 6.953323 5.251462 7.813101 6.339495 7.545543 39 H 8.744640 6.942996 9.630149 8.022094 9.308769 40 H 11.152239 10.223569 12.387281 11.555184 12.571278 41 H 11.163652 9.422915 12.095399 10.502772 11.794641 42 H 9.271283 8.578376 10.424449 9.811850 10.669287 43 H 2.918962 4.303475 4.249727 5.302146 5.278850 44 H 9.937188 8.431336 10.706478 9.320234 10.423626 45 H 1.084642 3.403609 2.134421 3.874567 3.386478 46 H 3.393783 1.083648 3.874754 2.149637 3.395458 47 H 2.149745 3.875290 1.084132 3.408075 2.155985 48 H 3.874245 2.150772 3.407972 1.084219 2.154612 31 32 33 34 35 31 C 0.000000 32 H 9.799618 0.000000 33 H 8.374513 3.334604 0.000000 34 H 9.924484 2.566980 1.782948 0.000000 35 H 8.216366 3.061723 4.256657 4.694776 0.000000 36 H 9.955453 2.505354 4.743355 4.526532 1.777876 37 H 9.003824 2.489528 4.906076 4.832812 1.774883 38 H 8.724911 4.038435 2.560078 3.504351 3.444073 39 H 10.465615 4.291171 4.512846 4.671384 3.443196 40 H 13.936260 4.519376 6.127593 4.697638 6.468645 41 H 12.945128 5.776034 6.578454 6.220292 5.492455 42 H 11.976991 4.679789 3.639201 2.536350 6.705830 43 H 6.621317 5.168724 4.626629 5.191911 5.927366 44 H 11.451981 6.865457 4.777052 5.185850 7.122937 45 H 4.587883 6.828324 5.988068 6.993185 6.630761 46 H 4.602633 5.585742 4.437611 5.914230 3.811025 47 H 2.673017 8.952829 7.771451 9.058235 8.129077 48 H 2.673021 8.063416 6.671828 8.275710 6.063626 36 37 38 39 40 36 H 0.000000 37 H 1.774403 0.000000 38 H 3.955962 4.797241 0.000000 39 H 3.077616 4.621771 2.399862 0.000000 40 H 4.995308 6.212459 5.991675 4.955479 0.000000 41 H 4.453615 6.224429 4.735080 2.503623 4.296628 42 H 6.210654 6.993536 4.582500 5.349890 4.205975 43 H 6.844189 5.659187 6.596725 8.270926 9.355819 44 H 7.145233 8.296226 3.771421 4.611083 6.599769 45 H 7.949003 6.662778 7.476521 9.249037 11.191684 46 H 5.522706 4.943201 4.327161 5.919779 9.460101 47 H 9.684733 8.462100 8.848632 10.690286 13.295993 48 H 7.829929 7.198238 6.429601 8.000166 11.895200 41 42 43 44 45 41 H 0.000000 42 H 6.132304 0.000000 43 H 10.429066 7.498145 0.000000 44 H 5.515670 4.167306 9.335136 0.000000 45 H 11.601650 9.297612 2.271440 10.387116 0.000000 46 H 8.400223 7.998426 4.771061 7.636329 4.294261 47 H 13.148889 11.253831 4.707476 11.655086 2.462725 48 H 10.447395 10.229825 6.321808 9.306369 4.958720 46 47 48 46 H 0.000000 47 H 4.958865 0.000000 48 H 2.486589 4.300143 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): 0.2893476 0.0618530 0.0598903 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 3108.4468254329 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= 3.74D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 822 243. Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1794.87833828 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0070 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 0.13852626D+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= 1.07D+02 2.14D+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= 1.09D+00 3.35D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.29D-02 2.21D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 8.79D-05 2.45D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.26D-06 2.74D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.84D-08 2.51D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.19D-10 3.73D-06. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 3.82D-12 3.29D-07. 2 vectors produced by pass 8 Test12= 1.66D-12 3.33D-08 XBig12= 5.94D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 26 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 243.1507 Anisotropy = 175.9562 XX= 133.4902 YX= -59.1668 ZX= 108.0617 XY= -46.1306 YY= 332.3822 ZY= 16.0750 XZ= 188.3754 YZ= 50.4160 ZZ= 263.5798 Eigenvalues: 24.0986 344.8988 360.4549 2 F Isotropic = 300.2502 Anisotropy = 142.3347 XX= 230.2709 YX= -27.7912 ZX= 2.4106 XY= -26.1053 YY= 386.2871 ZY= 23.4097 XZ= 13.5086 YZ= 23.5459 ZZ= 284.1928 Eigenvalues: 223.3714 282.2393 395.1401 3 F Isotropic = 298.2773 Anisotropy = 127.8461 XX= 298.7203 YX= -18.9193 ZX= 16.3971 XY= -19.2958 YY= 374.0546 ZY= 31.7082 XZ= 16.8490 YZ= 32.8548 ZZ= 222.0570 Eigenvalues: 210.8146 300.5093 383.5080 4 O Isotropic = 280.4922 Anisotropy = 29.9192 XX= 280.4130 YX= 14.0500 ZX= -9.0167 XY= 2.1788 YY= 296.2222 ZY= 1.1242 XZ= 6.2211 YZ= 11.4888 ZZ= 264.8415 Eigenvalues: 263.0777 277.9606 300.4384 5 N Isotropic = 27.5743 Anisotropy = 173.9968 XX= 41.0989 YX= 84.9934 ZX= 13.0179 XY= 91.4163 YY= -10.1488 ZY= 73.2894 XZ= 7.2386 YZ= 77.3688 ZZ= 51.7728 Eigenvalues: -97.9619 37.1126 143.5722 6 N Isotropic = -91.8249 Anisotropy = 470.9246 XX= -363.4876 YX= -111.2222 ZX= -81.4482 XY= -101.6698 YY= 197.0234 ZY= 28.6924 XZ= -36.4312 YZ= 36.3882 ZZ= -109.0105 Eigenvalues: -392.6914 -104.9081 222.1248 7 N Isotropic = -47.1647 Anisotropy = 336.4058 XX= 19.2826 YX= 73.7055 ZX= 90.5143 XY= 103.7401 YY= -56.0883 ZY= 164.4970 XZ= 73.7025 YZ= 161.8835 ZZ= -104.6885 Eigenvalues: -245.4600 -73.1399 177.1058 8 N Isotropic = -19.4745 Anisotropy = 389.5015 XX= 8.1769 YX= 120.6152 ZX= 106.6951 XY= 95.5612 YY= 10.4623 ZY= 170.0864 XZ= 119.1353 YZ= 158.5324 ZZ= -77.0626 Eigenvalues: -207.1753 -91.4413 240.1932 9 N Isotropic = -40.6328 Anisotropy = 418.1883 XX= 144.2801 YX= 93.4027 ZX= -143.2135 XY= 93.1610 YY= -166.2073 ZY= -50.2891 XZ= -143.2406 YZ= -51.2494 ZZ= -99.9710 Eigenvalues: -195.5398 -164.5179 238.1594 10 C Isotropic = 115.6215 Anisotropy = 21.7549 XX= 118.1348 YX= 3.7706 ZX= -9.0426 XY= 2.6788 YY= 111.9637 ZY= -9.5254 XZ= -11.2519 YZ= -3.1835 ZZ= 116.7658 Eigenvalues: 105.8226 110.9170 130.1248 11 C Isotropic = 147.9280 Anisotropy = 20.6657 XX= 152.4181 YX= -3.8160 ZX= 13.8795 XY= -7.1274 YY= 153.3839 ZY= -3.5240 XZ= 4.6698 YZ= -2.7184 ZZ= 137.9821 Eigenvalues: 133.4389 148.6400 161.7052 12 C Isotropic = 136.9700 Anisotropy = 27.1574 XX= 134.6992 YX= -8.1381 ZX= -0.4281 XY= -13.5975 YY= 148.1010 ZY= 8.0512 XZ= 8.3521 YZ= 7.2826 ZZ= 128.1099 Eigenvalues: 120.8096 135.0255 155.0750 13 C Isotropic = 59.3184 Anisotropy = 165.9106 XX= -4.0186 YX= -32.5142 ZX= -4.9839 XY= -29.9766 YY= 160.8379 ZY= 19.0605 XZ= -23.0887 YZ= 21.2003 ZZ= 21.1358 Eigenvalues: -13.0418 21.0716 169.9254 14 C Isotropic = 179.4674 Anisotropy = 21.6875 XX= 179.2787 YX= -1.5522 ZX= 4.4788 XY= 1.3336 YY= 176.5829 ZY= 12.2909 XZ= 5.0576 YZ= 13.8970 ZZ= 182.5408 Eigenvalues: 165.4326 179.0439 193.9258 15 C Isotropic = 8.2768 Anisotropy = 139.5588 XX= -40.5913 YX= -20.5306 ZX= -48.6491 XY= -31.1655 YY= 92.9732 ZY= 13.2529 XZ= -3.5614 YZ= 19.7076 ZZ= -27.5516 Eigenvalues: -61.7290 -14.7567 101.3160 16 C Isotropic = 28.8918 Anisotropy = 104.1967 XX= 45.5625 YX= -4.1335 ZX= -27.9189 XY= -4.5294 YY= 93.7685 ZY= 21.5950 XZ= -27.6003 YZ= 21.9067 ZZ= -52.6556 Eigenvalues: -62.5141 50.8333 98.3563 17 C Isotropic = 52.5379 Anisotropy = 205.9085 XX= -1.9192 YX= -41.6160 ZX= 31.3147 XY= -43.6096 YY= 173.2544 ZY= 45.1372 XZ= 36.8322 YZ= 44.8183 ZZ= -13.7214 Eigenvalues: -58.8914 26.6948 189.8102 18 C Isotropic = 34.2176 Anisotropy = 101.0540 XX= -26.0045 YX= -27.0935 ZX= -5.0821 XY= -26.4767 YY= 95.6009 ZY= 0.3461 XZ= -39.8119 YZ= -0.0865 ZZ= 33.0563 Eigenvalues: -38.3944 39.4602 101.5869 19 C Isotropic = 82.7749 Anisotropy = 134.2074 XX= 45.8155 YX= -26.9573 ZX= 20.4697 XY= -26.6533 YY= 162.2384 ZY= 27.7520 XZ= 19.2762 YZ= 27.8884 ZZ= 40.2708 Eigenvalues: 12.9979 63.0804 172.2465 20 C Isotropic = 74.7857 Anisotropy = 161.3465 XX= 51.3697 YX= -18.3109 ZX= -34.3773 XY= -21.3803 YY= 173.4451 ZY= 26.8269 XZ= -20.7610 YZ= 29.4402 ZZ= -0.4578 Eigenvalues: -14.2047 56.2117 182.3500 21 C Isotropic = 44.3979 Anisotropy = 121.7070 XX= 49.5707 YX= 18.6586 ZX= 54.6441 XY= 17.3752 YY= 66.1135 ZY= 54.2200 XZ= 58.1708 YZ= 39.8150 ZZ= 17.5095 Eigenvalues: -33.4561 41.1140 125.5359 22 C Isotropic = 65.1752 Anisotropy = 132.0035 XX= 18.8426 YX= -23.8595 ZX= -32.9235 XY= -17.3433 YY= 148.5354 ZY= 7.1290 XZ= -50.9019 YZ= 5.7829 ZZ= 28.1475 Eigenvalues: -19.4192 61.7672 153.1775 23 C Isotropic = 23.5289 Anisotropy = 116.8253 XX= -59.4505 YX= -24.6785 ZX= -30.0920 XY= -25.9127 YY= 95.4271 ZY= 5.9709 XZ= -26.1066 YZ= 7.4864 ZZ= 34.6102 Eigenvalues: -70.3145 39.4889 101.4125 24 C Isotropic = 45.3649 Anisotropy = 201.0885 XX= -39.3065 YX= -35.3014 ZX= 18.5183 XY= -34.8611 YY= 154.2615 ZY= 62.4877 XZ= 22.5051 YZ= 54.6295 ZZ= 21.1397 Eigenvalues: -59.2007 15.8715 179.4239 25 C Isotropic = 36.2815 Anisotropy = 128.6687 XX= 62.1418 YX= 31.0670 ZX= 25.0603 XY= 28.2901 YY= 38.0651 ZY= 72.4680 XZ= 25.4239 YZ= 71.3201 ZZ= 8.6375 Eigenvalues: -50.0391 36.8229 122.0606 26 C Isotropic = 59.6977 Anisotropy = 187.8183 XX= 41.7724 YX= -15.4902 ZX= -10.6618 XY= -5.7229 YY= 158.2599 ZY= 73.0176 XZ= -4.6044 YZ= 71.6395 ZZ= -20.9393 Eigenvalues: -46.6427 40.8258 184.9098 27 C Isotropic = 56.6936 Anisotropy = 194.8361 XX= -15.8881 YX= -12.7692 ZX= -42.4378 XY= -10.3853 YY= 166.7957 ZY= 54.9657 XZ= -42.2459 YZ= 50.3311 ZZ= 19.1732 Eigenvalues: -46.2544 29.7509 186.5843 28 C Isotropic = 51.1168 Anisotropy = 200.0490 XX= -31.0703 YX= -9.9953 ZX= -54.2350 XY= -14.1911 YY= 165.6683 ZY= 49.8728 XZ= -40.7619 YZ= 50.9272 ZZ= 18.7523 Eigenvalues: -61.0057 29.8733 184.4828 29 C Isotropic = 50.2162 Anisotropy = 201.1859 XX= 31.5079 YX= -21.9542 ZX= 3.3413 XY= -16.5737 YY= 156.8753 ZY= 75.1946 XZ= -10.9447 YZ= 72.9465 ZZ= -37.7345 Eigenvalues: -62.7893 29.0978 184.3402 30 C Isotropic = 72.0336 Anisotropy = 154.5357 XX= -6.0888 YX= -36.2973 ZX= 35.4014 XY= -37.8151 YY= 156.3525 ZY= 40.7524 XZ= 34.2782 YZ= 41.0433 ZZ= 65.8369 Eigenvalues: -33.5595 74.6029 175.0574 31 C Isotropic = 72.6894 Anisotropy = 340.1381 XX= 222.2238 YX= 75.9451 ZX= -118.3256 XY= 76.0790 YY= -25.6447 ZY= -39.2947 XZ= -118.1612 YZ= -39.4025 ZZ= 21.4890 Eigenvalues: -48.9857 -32.3943 299.4481 32 H Isotropic = 28.1765 Anisotropy = 5.5915 XX= 29.8437 YX= 0.5973 ZX= -1.6220 XY= -1.0219 YY= 25.0820 ZY= -4.5015 XZ= -1.2706 YZ= -1.7089 ZZ= 29.6038 Eigenvalues: 23.3879 29.2374 31.9041 33 H Isotropic = 28.2765 Anisotropy = 8.6366 XX= 31.6675 YX= -2.1790 ZX= 2.0710 XY= -3.6402 YY= 28.8866 ZY= -0.3883 XZ= 3.1131 YZ= 0.1680 ZZ= 24.2753 Eigenvalues: 23.3304 27.4648 34.0342 34 H Isotropic = 26.7204 Anisotropy = 3.9879 XX= 26.9140 YX= -1.8433 ZX= -1.6988 XY= -2.9423 YY= 24.7577 ZY= -0.6896 XZ= -1.1328 YZ= -1.2221 ZZ= 28.4897 Eigenvalues: 22.7734 28.0089 29.3790 35 H Isotropic = 29.4640 Anisotropy = 8.3278 XX= 29.4255 YX= 0.6344 ZX= -4.3332 XY= -0.0735 YY= 27.2222 ZY= 1.5926 XZ= -4.1652 YZ= -0.0256 ZZ= 31.7441 Eigenvalues: 25.8254 27.5507 35.0158 36 H Isotropic = 31.0693 Anisotropy = 7.4434 XX= 33.8830 YX= 0.6918 ZX= 3.5623 XY= -1.8595 YY= 30.9762 ZY= 4.0369 XZ= 3.7613 YZ= 3.2679 ZZ= 28.3489 Eigenvalues: 24.5528 32.6237 36.0316 37 H Isotropic = 30.7970 Anisotropy = 10.3572 XX= 27.6083 YX= -3.3086 ZX= 0.8761 XY= -2.1469 YY= 36.9040 ZY= 1.0329 XZ= 0.7061 YZ= 0.9342 ZZ= 27.8789 Eigenvalues: 26.2195 28.4698 37.7019 38 H Isotropic = 27.0127 Anisotropy = 20.9820 XX= 18.9936 YX= -3.7724 ZX= -2.1588 XY= -5.0681 YY= 38.8958 ZY= -6.4356 XZ= -4.3110 YZ= -4.0616 ZZ= 23.1488 Eigenvalues: 15.4336 24.6039 41.0007 39 H Isotropic = 23.5034 Anisotropy = 11.2274 XX= 25.7151 YX= 0.9730 ZX= 6.1101 XY= -0.3732 YY= 19.4831 ZY= 0.2948 XZ= 4.7962 YZ= 0.3916 ZZ= 25.3121 Eigenvalues: 19.4626 20.0593 30.9884 40 H Isotropic = 24.5276 Anisotropy = 6.1311 XX= 27.5836 YX= 1.5916 ZX= 1.5565 XY= 1.3485 YY= 21.0549 ZY= -0.7663 XZ= 1.9206 YZ= -0.1663 ZZ= 24.9443 Eigenvalues: 20.5716 24.3961 28.6150 41 H Isotropic = 24.3997 Anisotropy = 4.8763 XX= 27.2428 YX= 1.7292 ZX= -0.1639 XY= 1.4726 YY= 20.9959 ZY= -0.4595 XZ= -0.0893 YZ= -0.5271 ZZ= 24.9605 Eigenvalues: 20.5634 24.9852 27.6506 42 H Isotropic = 23.4764 Anisotropy = 7.5176 XX= 23.6171 YX= -3.2758 ZX= -1.7427 XY= -2.2038 YY= 23.9282 ZY= 2.9726 XZ= -2.6666 YZ= 2.0056 ZZ= 22.8839 Eigenvalues: 20.8621 21.0790 28.4882 43 H Isotropic = 23.4634 Anisotropy = 6.7444 XX= 27.7546 YX= 1.3426 ZX= -1.2474 XY= 0.5978 YY= 18.5976 ZY= -0.4448 XZ= 0.1597 YZ= -1.2858 ZZ= 24.0379 Eigenvalues: 18.3808 24.0496 27.9596 44 H Isotropic = 23.6830 Anisotropy = 4.9364 XX= 23.5099 YX= -2.4291 ZX= -1.1502 XY= -2.0181 YY= 25.5206 ZY= -1.2793 XZ= -1.0320 YZ= -0.8152 ZZ= 22.0186 Eigenvalues: 20.5552 23.5199 26.9740 45 H Isotropic = 23.0513 Anisotropy = 10.0818 XX= 29.6745 YX= 1.5083 ZX= -0.1249 XY= 0.3165 YY= 17.8968 ZY= -1.4745 XZ= -0.6342 YZ= -0.9860 ZZ= 21.5825 Eigenvalues: 17.4758 21.9055 29.7725 46 H Isotropic = 22.3888 Anisotropy = 10.4601 XX= 26.1740 YX= 2.0820 ZX= -2.6828 XY= 2.9464 YY= 17.2753 ZY= -3.4811 XZ= -3.2219 YZ= -2.7096 ZZ= 23.7170 Eigenvalues: 15.8579 21.9463 29.3622 47 H Isotropic = 23.3246 Anisotropy = 6.9710 XX= 23.8159 YX= 1.3506 ZX= -2.4556 XY= 1.2176 YY= 20.4720 ZY= -2.3067 XZ= -1.7915 YZ= -2.2227 ZZ= 25.6858 Eigenvalues: 19.5636 22.4383 27.9719 48 H Isotropic = 23.2130 Anisotropy = 8.0378 XX= 28.4290 YX= 0.7620 ZX= 1.0318 XY= 0.9899 YY= 19.5276 ZY= -0.5343 XZ= 0.3431 YZ= -0.6755 ZZ= 21.6824 Eigenvalues: 19.2547 21.8127 28.5715 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 -- -89.96926 -25.28789 -25.27459 -19.64760 -14.86475 Alpha occ. eigenvalues -- -14.80405 -14.77384 -14.77117 -14.76386 -10.65598 Alpha occ. eigenvalues -- -10.65143 -10.63817 -10.62935 -10.62778 -10.60882 Alpha occ. eigenvalues -- -10.60817 -10.60135 -10.60002 -10.59766 -10.59288 Alpha occ. eigenvalues -- -10.58524 -10.58129 -10.57903 -10.57771 -10.57525 Alpha occ. eigenvalues -- -10.57342 -10.57174 -10.57163 -10.56676 -10.56553 Alpha occ. eigenvalues -- -10.54162 -8.31553 -6.23523 -6.23302 -6.23119 Alpha occ. eigenvalues -- -1.38436 -1.37521 -1.21520 -1.16357 -1.08996 Alpha occ. eigenvalues -- -1.02479 -1.02218 -0.98860 -0.98511 -0.96050 Alpha occ. eigenvalues -- -0.93033 -0.90653 -0.89899 -0.87239 -0.86628 Alpha occ. 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virt. eigenvalues -- 1.76071 1.76906 1.78705 1.78753 1.79785 Alpha virt. eigenvalues -- 1.80622 1.80790 1.81941 1.82315 1.83792 Alpha virt. eigenvalues -- 1.84367 1.84795 1.85383 1.85727 1.86190 Alpha virt. eigenvalues -- 1.87303 1.87626 1.89002 1.89718 1.90298 Alpha virt. eigenvalues -- 1.90961 1.91415 1.92812 1.94360 1.95784 Alpha virt. eigenvalues -- 1.95954 1.96747 1.96913 1.97420 1.97560 Alpha virt. eigenvalues -- 1.98197 1.98364 1.99750 2.00120 2.00964 Alpha virt. eigenvalues -- 2.01161 2.01486 2.02673 2.03164 2.04207 Alpha virt. eigenvalues -- 2.04916 2.05217 2.05865 2.07827 2.09026 Alpha virt. eigenvalues -- 2.09096 2.09749 2.10323 2.10826 2.11740 Alpha virt. eigenvalues -- 2.12818 2.13457 2.14094 2.14415 2.15782 Alpha virt. eigenvalues -- 2.16361 2.16735 2.18740 2.19591 2.20054 Alpha virt. eigenvalues -- 2.21846 2.22228 2.24463 2.24976 2.26130 Alpha virt. eigenvalues -- 2.26971 2.27912 2.28195 2.28874 2.29438 Alpha virt. eigenvalues -- 2.30380 2.30556 2.31083 2.32064 2.32149 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3.05828 Alpha virt. eigenvalues -- 3.06094 3.08323 3.10749 3.11367 3.13145 Alpha virt. eigenvalues -- 3.16148 3.18098 3.19627 3.20029 3.20058 Alpha virt. eigenvalues -- 3.22211 3.24038 3.26417 3.29566 3.30374 Alpha virt. eigenvalues -- 3.35344 3.35694 3.37383 3.39206 3.45108 Alpha virt. eigenvalues -- 3.45429 3.46146 3.46929 3.49725 3.50953 Alpha virt. eigenvalues -- 3.51713 3.55598 3.57431 3.77407 3.82025 Alpha virt. eigenvalues -- 3.82714 4.00942 4.04282 4.06969 4.09809 Alpha virt. eigenvalues -- 4.10246 4.11689 4.15065 4.16659 4.16969 Alpha virt. eigenvalues -- 4.18526 4.20141 4.24827 4.29430 4.33518 Alpha virt. eigenvalues -- 4.37916 4.38276 4.42939 4.43629 4.45084 Alpha virt. eigenvalues -- 4.45678 4.50021 4.53305 4.61691 4.64825 Alpha virt. eigenvalues -- 4.65200 4.77140 4.87888 4.91566 5.32448 Alpha virt. eigenvalues -- 5.76243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330696 -0.000094 -0.000000 0.000088 0.000116 -0.089335 2 F -0.000094 9.117828 -0.000001 0.000016 -0.001491 -0.000001 3 F -0.000000 -0.000001 9.095383 0.000000 -0.000000 -0.000000 4 O 0.000088 0.000016 0.000000 8.247495 -0.004335 0.002751 5 N 0.000116 -0.001491 -0.000000 -0.004335 6.799799 0.000009 6 N -0.089335 -0.000001 -0.000000 0.002751 0.000009 6.892311 7 N -0.000002 -0.000007 -0.000000 -0.013021 0.261462 0.000002 8 N 0.000000 0.000024 -0.000000 -0.000009 -0.083971 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003992 0.001326 0.000000 0.227797 -0.044154 -0.003543 11 C -0.062244 -0.005668 -0.000000 -0.066707 0.003844 -0.064933 12 C 0.003748 -0.001179 -0.000000 -0.049476 0.233015 -0.003035 13 C -0.000242 -0.061278 0.000035 -0.061268 -0.015961 0.000005 14 C 0.003395 0.000088 -0.000000 -0.003020 -0.000093 -0.006117 15 C 0.316191 -0.000003 0.000000 -0.002662 0.000456 0.456589 16 C -0.000059 0.269274 0.003204 0.003063 0.000495 -0.000001 17 C 0.000004 0.002855 0.003127 -0.006798 0.000365 0.000003 18 C -0.084565 0.000000 0.000000 0.000309 -0.000005 0.437502 19 C -0.000001 -0.039641 -0.039253 -0.000047 0.000035 0.000000 20 C -0.000000 -0.000009 -0.042310 0.000925 0.000016 0.000000 21 C -0.000003 0.000710 0.000000 -0.000173 0.381904 -0.000000 22 C 0.323284 0.000000 0.000000 -0.000013 -0.000001 -0.117496 23 C -0.000000 0.002387 0.285844 -0.000017 0.000021 0.000000 24 C 0.003831 0.000000 -0.000000 0.000020 -0.000000 -0.070707 25 C 0.000000 -0.000001 0.000000 0.000163 -0.119044 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.004811 27 C 0.000111 -0.000000 0.000000 -0.000085 0.000000 -0.008401 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000739 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001037 0.010773 0.000000 0.003161 0.000013 0.003775 33 H -0.002123 0.000194 0.000000 -0.000433 -0.036980 0.001449 34 H 0.001959 0.008601 0.000000 0.003530 -0.033169 0.000186 35 H 0.000209 -0.000002 -0.000000 0.006633 -0.000002 0.007145 36 H -0.000161 0.000006 0.000000 -0.000381 -0.000001 0.000279 37 H 0.000835 -0.000000 0.000000 0.000206 0.000001 -0.000323 38 H 0.000006 0.000002 0.000000 0.292511 -0.006183 -0.000006 39 H -0.000000 -0.000019 -0.000021 0.016411 0.000040 -0.000000 40 H 0.000000 -0.000743 -0.001769 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001155 0.000003 -0.000001 0.000000 42 H -0.000000 0.001566 -0.000000 -0.000000 -0.043344 -0.000000 43 H -0.029396 0.000000 -0.000000 -0.000000 0.000000 0.003878 44 H 0.000000 -0.000000 0.000000 0.000003 0.004932 -0.000000 45 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000013 46 H 0.000097 -0.000000 -0.000000 0.000361 -0.000000 0.013896 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003992 -0.062244 0.003748 2 F -0.000007 0.000024 0.000000 0.001326 -0.005668 -0.001179 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013021 -0.000009 -0.000000 0.227797 -0.066707 -0.049476 5 N 0.261462 -0.083971 0.000000 -0.044154 0.003844 0.233015 6 N 0.000002 0.000000 -0.000000 -0.003543 -0.064933 -0.003035 7 N 6.846783 -0.068482 -0.000000 -0.000223 0.000073 -0.058382 8 N -0.068482 6.759109 0.000000 -0.000122 0.000000 0.005381 9 N -0.000000 0.000000 6.710434 -0.000000 0.000000 0.000000 10 C -0.000223 -0.000122 -0.000000 4.934885 0.354623 0.339026 11 C 0.000073 0.000000 0.000000 0.354623 5.124977 -0.054742 12 C -0.058382 0.005381 0.000000 0.339026 -0.054742 5.028736 13 C -0.001152 -0.000780 -0.000000 0.284091 -0.069705 -0.072214 14 C -0.000001 0.000000 -0.000000 -0.045498 0.357967 0.005475 15 C -0.000018 -0.000000 0.000000 -0.044498 0.319178 -0.008560 16 C 0.000078 -0.000309 0.000000 -0.047493 0.001191 -0.005162 17 C 0.000828 -0.000133 -0.000000 -0.041887 -0.004069 0.004188 18 C 0.000000 -0.000000 -0.000000 0.000311 0.004851 -0.000146 19 C -0.000002 -0.000036 0.000000 0.005341 0.000136 -0.000127 20 C -0.000093 0.000023 0.000000 0.005439 -0.000074 -0.000080 21 C -0.111329 0.508620 0.000000 -0.002368 -0.000007 -0.035667 22 C 0.000000 -0.000000 -0.000000 0.000068 0.002721 -0.000279 23 C 0.000007 -0.000003 0.000000 -0.000054 -0.000002 0.000001 24 C 0.000000 0.000000 0.000012 -0.000003 -0.000082 0.000010 25 C 0.468565 0.459935 0.000000 0.000497 0.000008 0.008355 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000095 -0.000001 -0.000018 0.000000 28 C -0.000000 -0.000000 0.000423 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000442 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.099100 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.895333 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.034254 0.387682 -0.004976 33 H 0.000358 -0.000200 -0.000000 -0.037890 -0.008385 0.383397 34 H 0.004018 0.000255 0.000000 -0.028102 -0.001820 0.374331 35 H 0.000001 0.000000 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14 C -0.347446 15 C 0.040843 16 C 0.314835 17 C -0.148552 18 C 0.239074 19 C -0.220379 20 C -0.176403 21 C 0.271695 22 C -0.381291 23 C 0.350989 24 C 0.064522 25 C 0.214980 26 C -0.152877 27 C -0.145708 28 C -0.111966 29 C -0.106345 30 C 0.043102 31 C 0.255916 32 H 0.143843 33 H 0.185425 34 H 0.168705 35 H 0.156160 36 H 0.131783 37 H 0.136128 38 H 0.359560 39 H 0.161164 40 H 0.176578 41 H 0.163049 42 H 0.194131 43 H 0.196424 44 H 0.171858 45 H 0.149706 46 H 0.166402 47 H 0.168703 48 H 0.168704 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288431 2 F -0.305516 3 F -0.303083 4 O -0.237440 5 N -0.297789 6 N -0.461318 7 N -0.326967 8 N -0.512406 9 N -0.508444 10 C 0.234187 11 C 0.016334 12 C 0.267477 13 C 0.000754 14 C 0.076625 15 C 0.040843 16 C 0.314835 17 C 0.012612 18 C 0.239074 19 C -0.043802 20 C -0.013354 21 C 0.465826 22 C -0.184866 23 C 0.350989 24 C 0.064522 25 C 0.386838 26 C -0.003172 27 C 0.020694 28 C 0.056737 29 C 0.062359 30 C 0.043102 31 C 0.255916 Electronic spatial extent (au): = 17369.4516 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5952 Y= -2.9541 Z= 4.7912 Tot= 7.2662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.9234 YY= -190.2987 ZZ= -166.5673 XY= -2.1187 XZ= 26.0223 YZ= -6.4928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6603 YY= 11.9644 ZZ= 35.6959 XY= -2.1187 XZ= 26.0223 YZ= -6.4928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -564.5206 YYY= 18.9537 ZZZ= -40.6309 XYY= 11.7225 XXY= -127.5260 XXZ= 216.6268 XZZ= -29.1058 YZZ= 14.5201 YYZ= -37.4719 XYZ= 22.3441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25606.1704 YYYY= -2683.2325 ZZZZ= -1988.8585 XXXY= -330.1856 XXXZ= 1684.5805 YYYX= 474.2957 YYYZ= 26.4096 ZZZX= 84.2252 ZZZY= 115.3893 XXYY= -3842.5233 XXZZ= -3448.0715 YYZZ= -790.7492 XXYZ= 20.5287 YYXZ= 68.6176 ZZXY= 20.9405 N-N= 3.108446825433D+03 E-N=-1.041701509282D+04 KE= 1.782443400748D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\03-Jul-2023\0\\# M062X/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=chloroform)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X _opt_chloroform_NMR\\0,1\S,0,0.75145,-1.560139,2.612007\F,0,-3.552208, -0.911015,1.74567\F,0,-6.943079,-0.983049,-1.477788\O,0,-0.785012,0.29 8117,-1.230241\N,0,-2.192976,2.003648,0.778996\N,0,1.56653,-1.041456,0 .23981\N,0,-1.985872,2.739937,-0.332068\N,0,-3.81593,3.469122,0.763748 \N,0,8.688773,0.796607,-1.724844\C,0,-1.505401,-0.183549,-0.122295\C,0 ,-0.868997,-1.543433,0.28529\C,0,-1.379007,0.831677,1.039041\C,0,-2.97 6902,-0.398791,-0.489385\C,0,-0.780945,-2.493047,-0.912046\C,0,0.49567 7,-1.356664,0.897394\C,0,-3.934028,-0.757207,0.457717\C,0,-3.423585,-0 .245673,-1.802503\C,0,2.664844,-0.936503,1.069397\C,0,-5.270649,-0.959 319,0.161976\C,0,-4.756605,-0.439933,-2.153055\C,0,-3.293463,2.441148, 1.410245\C,0,2.410086,-1.179608,2.391558\C,0,-5.655601,-0.793385,-1.15 9908\C,0,3.969119,-0.574428,0.483279\C,0,-2.982704,3.607686,-0.296126\ C,0,5.153936,-0.668131,1.225138\C,0,4.027183,-0.126984,-0.842673\C,0,6 .370083,-0.314382,0.662812\C,0,5.239198,0.227745,-1.415801\C,0,6.41421 2,0.136016,-0.662031\C,0,7.674192,0.501974,-1.251077\H,0,-1.523724,-1. 975473,1.049597\H,0,-0.333113,1.138594,1.117519\H,0,-1.706382,0.406869 ,1.987929\H,0,-0.117202,-2.072685,-1.668195\H,0,-1.769031,-2.648674,-1 .351116\H,0,-0.384588,-3.459328,-0.593051\H,0,-1.019293,1.235591,-1.34 6978\H,0,-2.698141,0.024317,-2.560906\H,0,-5.980148,-1.232944,0.932588 \H,0,-5.10088,-0.322049,-3.173282\H,0,-3.660522,1.989064,2.321195\H,0, 3.088547,-1.148513,3.231065\H,0,-3.10505,4.3644,-1.057513\H,0,5.132297 ,-1.031925,2.246722\H,0,3.108879,-0.059792,-1.414072\H,0,7.285567,-0.3 8997,1.238587\H,0,5.282063,0.576356,-2.441551\\Version=ES64L-G16RevA.0 3\HF=-1794.8783383\RMSD=4.829e-09\Dipole=-1.8078796,-1.1622375,1.88501 43\Quadrupole=-35.434268,8.8952624,26.5390056,-1.5752185,19.3469145,-4 .8272502\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 38 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 56.3 seconds. File lengths (MBytes): RWF= 295 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 12:22:01 2023.