Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32237.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= 32239. 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 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # CAM-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=-40/1,2,3,8; 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_CAM_opt_chloroform_NMR ------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74573 -1.74758 2.56538 F -3.54363 -1.08389 1.74597 F -7.01261 -1.09114 -1.3913 O -0.86429 0.25472 -1.28077 N -2.11097 2.04035 0.69574 N 1.54017 -1.02982 0.24312 N -1.82101 2.73241 -0.43053 N -3.46523 3.75698 0.71265 N 8.62605 0.9977 -1.64496 C -1.55281 -0.22359 -0.14943 C -0.89159 -1.57619 0.25769 C -1.41335 0.80308 0.99777 C -3.03323 -0.4587 -0.47948 C -0.80631 -2.53486 -0.93385 C 0.47361 -1.40247 0.87416 C -3.95837 -0.87539 0.47301 C -3.51955 -0.26715 -1.77156 C 2.64561 -0.98648 1.06847 C -5.29531 -1.09544 0.20231 C -4.85456 -0.47508 -2.09614 C -3.09409 2.66595 1.35823 C 2.40166 -1.34225 2.36364 C -5.7196 -0.88558 -1.09825 C 3.94116 -0.56933 0.50124 C -2.66072 3.74907 -0.3758 C 5.12294 -0.63167 1.24776 C 3.99749 -0.09791 -0.81422 C 6.32841 -0.22927 0.7013 C 5.19866 0.30613 -1.37122 C 6.37148 0.24315 -0.61416 C 7.61894 0.66057 -1.18504 H -1.53837 -2.0158 1.02088 H -0.35535 1.02928 1.13776 H -1.82457 0.41479 1.92779 H -0.14674 -2.12607 -1.69873 H -1.79333 -2.69838 -1.37052 H -0.41022 -3.49974 -0.6101 H -1.05084 1.20966 -1.35961 H -2.81943 0.0462 -2.53545 H -5.97662 -1.41799 0.97899 H -5.22444 -0.32448 -3.10291 H -3.49691 2.29975 2.29168 H 3.08774 -1.38318 3.19576 H -2.68777 4.50705 -1.14555 H 5.10855 -1.00443 2.26538 H 3.08313 -0.05213 -1.39214 H 7.23892 -0.2819 1.28676 H 5.23321 0.67188 -2.39093 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745725 -1.747579 2.565378 2 9 0 -3.543634 -1.083893 1.745968 3 9 0 -7.012614 -1.091139 -1.391303 4 8 0 -0.864288 0.254718 -1.280766 5 7 0 -2.110973 2.040346 0.695738 6 7 0 1.540170 -1.029816 0.243118 7 7 0 -1.821007 2.732405 -0.430526 8 7 0 -3.465232 3.756978 0.712652 9 7 0 8.626047 0.997700 -1.644955 10 6 0 -1.552812 -0.223585 -0.149428 11 6 0 -0.891593 -1.576186 0.257685 12 6 0 -1.413351 0.803075 0.997768 13 6 0 -3.033235 -0.458703 -0.479480 14 6 0 -0.806314 -2.534863 -0.933849 15 6 0 0.473610 -1.402468 0.874156 16 6 0 -3.958366 -0.875394 0.473006 17 6 0 -3.519552 -0.267148 -1.771557 18 6 0 2.645608 -0.986482 1.068469 19 6 0 -5.295310 -1.095435 0.202306 20 6 0 -4.854561 -0.475077 -2.096142 21 6 0 -3.094086 2.665947 1.358230 22 6 0 2.401656 -1.342246 2.363645 23 6 0 -5.719597 -0.885582 -1.098250 24 6 0 3.941156 -0.569328 0.501241 25 6 0 -2.660719 3.749071 -0.375804 26 6 0 5.122941 -0.631668 1.247759 27 6 0 3.997486 -0.097913 -0.814221 28 6 0 6.328411 -0.229270 0.701295 29 6 0 5.198662 0.306130 -1.371215 30 6 0 6.371479 0.243154 -0.614155 31 6 0 7.618936 0.660572 -1.185037 32 1 0 -1.538374 -2.015797 1.020878 33 1 0 -0.355345 1.029280 1.137757 34 1 0 -1.824569 0.414787 1.927793 35 1 0 -0.146743 -2.126074 -1.698727 36 1 0 -1.793327 -2.698383 -1.370517 37 1 0 -0.410219 -3.499736 -0.610104 38 1 0 -1.050839 1.209660 -1.359613 39 1 0 -2.819432 0.046197 -2.535447 40 1 0 -5.976617 -1.417989 0.978989 41 1 0 -5.224439 -0.324476 -3.102911 42 1 0 -3.496914 2.299748 2.291675 43 1 0 3.087739 -1.383176 3.195757 44 1 0 -2.687767 4.507051 -1.145547 45 1 0 5.108546 -1.004431 2.265383 46 1 0 3.083131 -0.052132 -1.392141 47 1 0 7.238916 -0.281903 1.286759 48 1 0 5.233208 0.671876 -2.390929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417071 0.000000 3 F 8.733731 4.677215 0.000000 4 O 4.625382 4.258156 6.294876 0.000000 5 N 5.099476 3.593935 6.179646 2.940962 0.000000 6 N 2.557189 5.301561 8.707767 3.123086 4.791827 7 N 5.969406 4.718972 6.518847 2.788755 1.353328 8 N 7.173904 4.950548 6.365122 4.796295 2.186579 9 N 9.346814 12.803614 15.779585 9.526338 11.038548 10 C 3.869884 2.880283 5.666069 1.408107 2.480168 11 C 2.834719 3.080692 6.357777 2.391608 3.841625 12 C 3.691185 2.942543 6.375536 2.407049 1.452149 13 C 5.021245 2.367274 4.131205 2.419785 2.911520 14 C 3.908098 4.096298 6.388408 2.811668 5.028939 15 C 1.747392 4.123081 7.827693 3.029839 4.308697 16 C 5.221800 1.354956 3.584777 3.731781 3.458903 17 C 6.260453 3.611182 3.609022 2.750209 3.660078 18 C 2.535658 6.226974 9.967080 4.402142 5.650281 19 C 6.519471 2.334822 2.342806 4.863782 4.496287 20 C 7.396772 4.104996 2.352344 4.137598 4.652872 21 C 5.973321 3.796542 6.085268 4.213113 1.340442 22 C 1.716712 5.982871 10.138598 5.147661 5.881128 23 C 7.481016 3.586603 1.341651 4.990754 4.980122 24 C 3.982426 7.605012 11.128301 5.191040 6.593671 25 C 7.104053 5.351541 6.587705 4.031950 2.090494 26 C 4.705465 8.692654 12.427689 6.559423 7.731358 27 C 4.971623 8.024663 11.069861 4.896821 6.645705 28 C 6.078359 9.963885 13.531620 7.476478 8.739244 29 C 6.288333 9.384921 12.290973 6.063843 7.791698 30 C 6.761772 10.278166 13.472871 7.266418 8.769134 31 C 8.191815 11.672057 14.737479 8.493466 10.005609 32 H 2.770294 2.327073 6.053174 3.302604 4.109243 33 H 3.310801 3.873062 7.430448 2.590024 2.073612 34 H 3.418882 2.287856 6.340349 3.353001 2.059716 35 H 4.372911 4.948832 6.950236 2.521454 5.191408 36 H 4.779339 3.922070 5.461192 3.097091 5.179369 37 H 3.806566 4.604961 7.071296 3.840819 5.940564 38 H 5.232443 4.595546 6.390418 0.976183 2.457314 39 H 6.476603 4.486879 4.492814 2.332444 3.862525 40 H 6.914849 2.572797 2.607375 5.834411 5.194566 41 H 8.354495 5.187817 2.591321 4.760945 5.451219 42 H 5.869902 3.427682 6.117400 4.886226 2.129586 43 H 2.452590 6.794598 11.097006 6.191968 6.707996 44 H 8.042402 6.352324 7.078448 4.628790 3.131718 45 H 4.435817 8.668121 12.661019 7.059417 7.990989 46 H 4.898976 7.404477 10.149069 3.960894 5.976322 47 H 6.778245 10.822081 14.523532 8.517163 9.652076 48 H 7.110292 9.860507 12.412398 6.211758 8.083144 6 7 8 9 10 6 N 0.000000 7 N 5.089756 0.000000 8 N 6.941751 2.249463 0.000000 9 N 7.608239 10.659502 12.624221 0.000000 10 C 3.220348 2.981413 4.499490 10.360372 0.000000 11 C 2.492429 4.461099 5.939129 10.041434 1.559641 12 C 3.557003 2.434856 3.607915 10.383226 1.545813 13 C 4.665228 3.413951 4.402246 11.807553 1.534883 14 C 3.025955 5.387676 7.026242 10.097233 2.552368 15 C 1.294074 4.905572 6.493107 8.863913 2.558100 16 C 5.505506 4.289626 4.664706 12.898127 2.568846 17 C 5.499215 3.698748 4.729465 12.211939 2.549758 18 C 1.380245 6.002313 7.743990 6.860415 4.437569 19 C 6.835917 5.208034 5.211099 14.198513 3.858773 20 C 6.831724 4.718545 5.265914 13.568325 3.841157 21 C 6.031457 2.196542 1.320935 12.213259 3.605267 22 C 2.310066 6.499312 7.946587 7.764487 4.817131 23 C 7.384056 5.360475 5.469451 14.479059 4.324419 24 C 2.458335 6.706128 8.579988 5.386087 5.543157 25 C 6.392831 1.319743 1.353529 11.686397 4.130460 26 C 3.742202 7.896331 9.659362 4.826426 6.832594 27 C 2.832810 6.481727 8.537194 4.828464 5.591382 28 C 4.876274 8.744458 10.573824 3.505635 7.927007 29 C 4.216087 7.486485 9.555831 3.507160 6.881552 30 C 5.069213 8.564281 10.529400 2.591325 7.951616 31 C 6.469037 9.694034 11.663950 1.157347 9.272280 32 H 3.324831 4.973115 6.093662 10.931756 2.140525 33 H 2.938236 2.740130 4.158419 9.402653 2.158806 34 H 4.030692 3.306514 3.916450 11.059823 2.190027 35 H 2.796108 5.293044 7.171988 9.312502 2.827865 36 H 4.062036 5.511607 6.986168 11.058919 2.770114 37 H 3.260753 6.392351 7.983902 10.146524 3.500129 38 H 3.781181 1.942965 4.075832 9.683412 1.941833 39 H 5.280564 3.555736 4.973641 11.519432 2.714810 40 H 7.562689 6.040000 5.758322 15.031914 4.719108 41 H 7.579799 5.298067 5.857610 13.989630 4.713182 42 H 6.376111 3.225870 2.148915 12.812438 4.013194 43 H 3.352299 7.360959 8.690709 7.731359 5.836919 44 H 7.103572 2.100451 2.149410 11.856110 4.965812 45 H 4.101647 8.321693 9.929333 5.627796 7.128445 46 H 2.451666 5.720919 7.862603 5.647121 4.802676 47 H 5.841598 9.701408 11.455171 3.486612 8.908452 48 H 4.844841 7.605979 9.737193 3.489125 7.202517 11 12 13 14 15 11 C 0.000000 12 C 2.545749 0.000000 13 C 2.525631 2.529500 0.000000 14 C 1.531694 3.904032 3.078322 0.000000 15 C 1.507977 2.905223 3.875692 2.487852 0.000000 16 C 3.153184 3.093499 1.391664 3.829949 4.481198 17 C 3.568974 3.640140 1.393794 3.633999 4.922813 18 C 3.676535 4.436515 5.909649 4.280482 2.219995 19 C 4.430227 4.393940 2.446884 4.849112 5.816020 20 C 4.738993 4.800821 2.435383 4.688491 6.170262 21 C 4.904882 2.534777 3.625509 6.126659 5.432751 22 C 3.916029 4.585008 6.196939 4.752565 2.437122 23 C 5.062126 5.078249 2.789560 5.185316 6.520228 24 C 4.942524 5.549845 7.043875 5.334912 3.585675 25 C 5.647077 3.481597 4.225503 6.575565 6.158309 26 C 6.168223 6.696573 8.338854 6.598305 4.727578 27 C 5.218943 5.776871 7.047926 5.387906 4.119488 28 C 7.357950 7.815914 9.438606 7.674227 5.973690 29 C 6.579334 7.041147 8.315305 6.657497 5.503373 30 C 7.538058 7.969654 9.431828 7.703265 6.301428 31 C 8.917042 9.293393 10.734027 9.014363 7.717000 32 H 1.092725 2.821738 2.628731 2.150883 2.108502 33 H 2.801882 1.090936 3.464195 4.147052 2.582644 34 H 2.761101 1.088492 2.831752 4.233943 3.113550 35 H 2.164423 4.177953 3.549440 1.089578 2.743751 36 H 2.173360 4.244215 2.710625 1.091610 3.443393 37 H 2.164445 4.701671 4.018104 1.092100 2.717115 38 H 3.225205 2.419498 2.736414 3.776575 3.759904 39 H 3.761685 3.877310 2.127824 3.644123 4.956627 40 H 5.138363 5.075123 3.422113 5.624801 6.451098 41 H 5.624406 5.710633 3.420787 5.395412 7.031848 42 H 5.093886 2.873232 3.937429 6.404436 5.610778 43 H 4.950212 5.465406 7.199190 5.791690 3.496266 44 H 6.496235 4.465129 5.022122 7.291998 6.999709 45 H 6.352907 6.885424 8.609337 6.896584 4.855572 46 H 4.565424 5.163467 6.197434 4.637000 3.710675 47 H 8.296948 8.724816 10.424392 8.644805 6.869882 48 H 7.041458 7.461717 8.559552 6.991572 6.133307 16 17 18 19 20 16 C 0.000000 17 C 2.366555 0.000000 18 C 6.631696 6.825862 0.000000 19 C 1.381708 2.781279 7.988760 0.000000 20 C 2.750262 1.389546 8.156521 2.421150 0.000000 21 C 3.751226 4.310410 6.809426 4.508829 4.989789 22 C 6.651492 7.301810 1.365123 7.998474 8.561213 23 C 2.360272 2.382436 8.641846 1.384017 1.382964 24 C 7.905499 7.805068 1.474520 9.256266 9.171691 25 C 4.877504 4.337711 7.257306 5.544774 5.061218 26 C 9.117553 9.161977 2.509027 10.480840 10.524103 27 C 8.096728 7.579643 2.482267 9.401300 8.952335 28 C 10.309577 10.153758 3.777727 11.666624 11.530175 29 C 9.415323 8.746209 3.760451 10.703448 10.109555 30 C 10.446950 9.971584 4.269115 11.771678 11.346194 31 C 11.795856 11.192434 5.703075 13.106717 12.558182 32 H 2.730759 3.844546 4.308998 3.953694 4.804865 33 H 4.129339 4.489659 3.615773 5.458272 5.741440 34 H 2.886878 4.125917 4.762822 4.159822 5.115150 35 H 4.561699 3.851850 4.093076 5.584253 5.004726 36 H 3.377760 3.008586 5.346345 4.160180 3.852373 37 H 4.544188 4.633201 4.297922 5.504978 5.577548 38 H 4.019907 2.906063 4.937848 5.076277 4.224821 39 H 3.346235 1.082535 6.627315 3.863753 2.146268 40 H 2.150294 3.863561 8.633480 1.082339 3.406541 41 H 3.833228 2.163892 8.931758 3.394681 1.083086 42 H 3.688092 4.806175 7.072914 4.373438 5.366172 43 H 7.570919 8.341224 2.208665 8.906125 9.586917 44 H 5.762365 4.886382 7.970299 6.324859 5.515453 45 H 9.243276 9.554295 2.738428 10.606827 10.888830 46 H 7.330703 6.617070 2.668153 8.592381 7.980066 47 H 11.242489 11.184728 4.652157 12.607327 12.559201 48 H 9.750959 8.824749 4.627446 10.986262 10.157041 21 22 23 24 25 21 C 0.000000 22 C 6.876020 0.000000 23 C 5.053807 8.840136 0.000000 24 C 7.790768 2.536929 9.797374 0.000000 25 C 2.089937 7.684642 5.599881 7.937413 0.000000 26 C 8.854716 3.025808 11.096344 1.399211 9.078116 27 C 7.915103 3.767475 9.753092 1.398515 7.702155 28 C 9.879134 4.406986 12.199328 2.419638 9.888974 29 C 9.043687 4.948693 10.986495 2.419471 8.637972 30 C 9.967806 5.209633 12.153292 2.794764 9.691691 31 C 11.191898 6.620003 13.428127 4.228741 10.764060 32 H 4.944975 4.216697 4.821900 5.691006 6.036893 33 H 3.198123 3.837707 6.118956 4.628242 3.873355 34 H 2.646469 4.597620 5.100896 6.020558 4.138014 35 H 6.402756 4.859176 5.740740 4.896349 6.525912 36 H 6.157440 5.777625 4.333125 6.396925 6.581146 37 H 7.006649 4.626509 5.938146 5.362541 7.593738 38 H 3.698959 5.682833 5.124027 5.616724 3.163574 39 H 4.700983 7.293054 3.368190 7.436793 4.289583 40 H 5.013117 8.492259 2.159731 9.965475 6.287221 41 H 5.777786 9.438030 2.139787 9.851802 5.532048 42 H 1.080598 6.932707 5.155409 8.170810 3.148842 43 H 7.614911 1.079257 9.810977 2.941273 8.493573 44 H 3.134272 8.510636 6.186657 8.510238 1.080634 45 H 9.032041 2.729657 11.339172 2.159702 9.483308 46 H 7.287695 4.029235 8.846979 2.142100 6.962320 47 H 10.745504 5.067849 13.189987 3.402186 10.817377 48 H 9.347531 5.889002 11.138251 3.402151 8.708843 26 27 28 29 30 26 C 0.000000 27 C 2.409005 0.000000 28 C 1.383367 2.783389 0.000000 29 C 2.782845 1.384311 2.420389 0.000000 30 C 2.406426 2.406698 1.398373 1.397357 0.000000 31 C 3.717307 3.718562 2.452656 2.453165 1.433978 32 H 6.807379 6.139350 8.073420 7.516722 8.387012 33 H 5.725597 4.901828 6.815207 6.137172 6.995524 34 H 7.058712 6.455837 8.269836 7.760221 8.582899 35 H 6.219694 4.697917 7.161396 5.881856 7.019740 36 H 7.678636 6.372239 8.737938 7.610191 8.711417 37 H 6.503332 5.571528 7.604265 6.820810 7.746010 38 H 6.950139 5.243356 7.795588 6.314488 7.522011 39 H 8.823459 7.032337 9.707493 8.106345 9.391645 40 H 11.130621 10.219635 12.365431 11.549152 12.560771 41 H 11.229024 9.504385 12.163445 10.584775 11.873560 42 H 9.164325 8.459397 10.269482 9.643875 10.490882 43 H 2.915734 4.308070 4.249211 5.307258 5.286145 44 H 9.650985 8.124536 10.350605 8.938368 10.026621 45 H 1.083844 3.397086 2.129628 3.866592 3.382781 46 H 3.386113 1.082651 3.865966 2.145754 3.392004 47 H 2.145042 3.867149 1.083770 3.401947 2.154439 48 H 3.866709 2.146064 3.401968 1.083873 2.153228 31 32 33 34 35 31 C 0.000000 32 H 9.792106 0.000000 33 H 8.313872 3.268901 0.000000 34 H 9.946351 2.610008 1.777745 0.000000 35 H 8.266501 3.056967 4.247990 4.735264 0.000000 36 H 9.995383 2.499939 4.717489 4.535598 1.773837 37 H 9.061238 2.476875 4.854896 4.874915 1.772418 38 H 8.688899 4.038317 2.598674 3.469513 3.472680 39 H 10.543272 4.305854 4.531071 4.587605 3.544309 40 H 13.922733 4.478519 6.132946 4.636680 6.454377 41 H 13.023089 5.783881 6.597272 6.116666 5.567808 42 H 11.761656 4.906601 3.579814 2.546022 6.836290 43 H 6.625708 5.150847 4.680826 5.382488 5.913522 44 H 11.001140 6.968647 4.769545 5.190102 7.124687 45 H 4.580359 6.837631 5.938150 7.084930 6.677598 46 H 4.596125 5.571082 4.403743 5.943525 3.850625 47 H 2.672536 8.950860 7.708061 9.112797 8.176922 48 H 2.673201 8.044771 6.619010 8.278265 6.103404 36 37 38 39 40 36 H 0.000000 37 H 1.770136 0.000000 38 H 3.977965 4.811504 0.000000 39 H 3.153200 4.699457 2.421601 0.000000 40 H 4.965834 6.151721 6.052841 4.946000 0.000000 41 H 4.517649 6.282760 4.776149 2.498694 4.292255 42 H 6.426132 7.182063 4.528077 5.370156 4.657643 43 H 6.812153 5.585706 6.678475 8.353710 9.331550 44 H 7.264221 8.341616 3.687566 4.674225 7.101851 45 H 7.982800 6.704606 7.482033 9.327627 11.167214 46 H 5.548239 4.970015 4.322370 6.013075 9.463977 47 H 9.720180 8.512450 8.828821 10.765095 13.267846 48 H 7.859522 7.240301 6.390780 8.078203 11.890503 41 42 43 44 45 41 H 0.000000 42 H 6.242792 0.000000 43 H 10.482670 7.598615 0.000000 44 H 5.797381 4.164301 9.321918 0.000000 45 H 11.664112 9.218038 2.256702 10.138707 0.000000 46 H 8.486261 7.899293 4.777081 7.358683 4.287967 47 H 13.213865 11.087508 4.699930 11.286684 2.453208 48 H 10.529103 10.039511 6.327506 8.888273 4.950433 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478830 4.296271 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): 0.2747823 0.0627799 0.0596424 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 3094.8905444224 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= 3.71D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3497 3071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 599. Error on total polarization charges = 0.00883 SCF Done: E(RCAM-B3LYP) = -1794.77336220 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0074 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 0.13436250D+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=T 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= 1.12D+02 2.07D+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= 1.35D+00 3.96D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.40D-02 2.60D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 9.47D-05 1.83D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.12D-06 2.19D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.27D-08 1.82D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.29D-10 2.28D-06. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 1.84D-12 2.66D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 259.3634 Anisotropy = 199.7060 XX= 187.4366 YX= -56.2897 ZX= 111.2508 XY= -60.1808 YY= 304.9259 ZY= 23.4422 XZ= 183.7540 YZ= 46.4884 ZZ= 285.7276 Eigenvalues: 62.2231 323.3664 392.5007 2 F Isotropic = 311.1867 Anisotropy = 124.2639 XX= 250.6315 YX= -27.8830 ZX= 0.4788 XY= -27.1032 YY= 382.8643 ZY= 25.1846 XZ= 11.6015 YZ= 24.1342 ZZ= 300.0642 Eigenvalues: 242.9805 296.5502 394.0293 3 F Isotropic = 308.7687 Anisotropy = 109.8802 XX= 312.8102 YX= -16.9952 ZX= 11.9155 XY= -17.5721 YY= 370.5746 ZY= 33.8560 XZ= 12.6489 YZ= 34.7748 ZZ= 242.9214 Eigenvalues: 231.0487 313.2352 382.0222 4 O Isotropic = 287.0767 Anisotropy = 28.8210 XX= 285.7433 YX= 12.0931 ZX= -11.3051 XY= 0.1982 YY= 304.0681 ZY= 0.2826 XZ= 3.7816 YZ= 9.2180 ZZ= 271.4188 Eigenvalues: 269.3808 285.5587 306.2907 5 N Isotropic = 47.9357 Anisotropy = 143.9103 XX= 79.7370 YX= 65.8226 ZX= 13.8989 XY= 72.6952 YY= -4.2932 ZY= 59.0072 XZ= 11.6562 YZ= 59.7457 ZZ= 68.3631 Eigenvalues: -60.5361 60.4673 143.8759 6 N Isotropic = -50.8528 Anisotropy = 417.8584 XX= -287.8291 YX= -95.8256 ZX= -76.6928 XY= -87.7840 YY= 197.9753 ZY= 47.2715 XZ= -33.7068 YZ= 56.5429 ZZ= -62.7046 Eigenvalues: -312.9170 -67.3609 227.7194 7 N Isotropic = -14.5007 Anisotropy = 290.2219 XX= 63.1722 YX= 59.8158 ZX= 100.0260 XY= 80.5828 YY= -39.1207 ZY= 122.4861 XZ= 79.5668 YZ= 121.1039 ZZ= -67.5537 Eigenvalues: -178.1444 -44.3384 178.9806 8 N Isotropic = 12.4178 Anisotropy = 344.5906 XX= 75.8144 YX= 109.2214 ZX= 111.6468 XY= 89.4441 YY= 8.6761 ZY= 126.1050 XZ= 122.5947 YZ= 113.6535 ZZ= -47.2371 Eigenvalues: -149.0325 -55.8589 242.1448 9 N Isotropic = 2.5809 Anisotropy = 377.2693 XX= 165.1714 YX= 96.1595 ZX= -124.3694 XY= 96.0439 YY= -102.4284 ZY= -49.9461 XZ= -124.4777 YZ= -50.4839 ZZ= -55.0002 Eigenvalues: -136.7173 -109.6337 254.0938 10 C Isotropic = 117.3693 Anisotropy = 24.3318 XX= 118.1515 YX= 3.5912 ZX= -8.9597 XY= 2.7987 YY= 113.1864 ZY= -11.8173 XZ= -11.1342 YZ= -6.2984 ZZ= 120.7700 Eigenvalues: 105.9898 112.5277 133.5905 11 C Isotropic = 149.5212 Anisotropy = 20.6538 XX= 154.4083 YX= -4.5819 ZX= 13.9648 XY= -6.7548 YY= 154.4298 ZY= -2.5507 XZ= 4.4007 YZ= -2.9079 ZZ= 139.7255 Eigenvalues: 135.3103 149.9629 163.2904 12 C Isotropic = 140.3140 Anisotropy = 26.5902 XX= 136.4563 YX= -8.7049 ZX= 0.7933 XY= -11.7487 YY= 152.8324 ZY= 6.0583 XZ= 9.3128 YZ= 4.7793 ZZ= 131.6533 Eigenvalues: 124.5874 138.3138 158.0408 13 C Isotropic = 71.4012 Anisotropy = 144.0397 XX= 17.0856 YX= -30.6344 ZX= -4.6221 XY= -26.2482 YY= 156.6127 ZY= 24.0330 XZ= -21.8877 YZ= 23.2360 ZZ= 40.5053 Eigenvalues: 8.8878 37.8881 167.4277 14 C Isotropic = 178.4161 Anisotropy = 21.3105 XX= 177.5701 YX= -1.2131 ZX= 4.0419 XY= 2.2342 YY= 175.8161 ZY= 12.1217 XZ= 4.7316 YZ= 12.8162 ZZ= 181.8623 Eigenvalues: 165.5440 177.0813 192.6231 15 C Isotropic = 21.7641 Anisotropy = 124.3975 XX= -21.2863 YX= -16.2279 ZX= -41.4902 XY= -29.6075 YY= 93.3492 ZY= 21.3177 XZ= -2.9472 YZ= 26.1660 ZZ= -6.7705 Eigenvalues: -37.5991 -1.8044 104.6958 16 C Isotropic = 38.9655 Anisotropy = 87.8109 XX= 51.0851 YX= -3.0031 ZX= -25.5841 XY= -4.3153 YY= 91.2961 ZY= 23.2163 XZ= -23.9738 YZ= 23.8666 ZZ= -25.4847 Eigenvalues: -36.4669 55.8572 97.5061 17 C Isotropic = 65.0478 Anisotropy = 183.4043 XX= 19.4703 YX= -39.8155 ZX= 25.2479 XY= -42.1738 YY= 168.0259 ZY= 46.7321 XZ= 29.9187 YZ= 47.3664 ZZ= 7.6471 Eigenvalues: -33.9152 41.7412 187.3173 18 C Isotropic = 46.7692 Anisotropy = 88.3243 XX= -6.7552 YX= -23.6549 ZX= -7.2325 XY= -18.8207 YY= 99.8044 ZY= 6.8669 XZ= -36.3814 YZ= 4.8322 ZZ= 47.2585 Eigenvalues: -17.3035 51.9591 105.6521 19 C Isotropic = 93.2209 Anisotropy = 114.2270 XX= 64.0128 YX= -25.2445 ZX= 16.0554 XY= -25.4774 YY= 157.2858 ZY= 29.4633 XZ= 14.6574 YZ= 28.9453 ZZ= 58.3643 Eigenvalues: 33.4930 76.7975 169.3723 20 C Isotropic = 86.4646 Anisotropy = 138.9618 XX= 65.9893 YX= -15.5750 ZX= -33.0763 XY= -19.2878 YY= 168.7574 ZY= 28.0851 XZ= -20.1392 YZ= 31.1097 ZZ= 24.6470 Eigenvalues: 9.2019 71.0861 179.1057 21 C Isotropic = 54.3731 Anisotropy = 107.3128 XX= 69.0556 YX= 20.9312 ZX= 51.5657 XY= 19.0710 YY= 71.0929 ZY= 36.0113 XZ= 55.8505 YZ= 26.1046 ZZ= 22.9709 Eigenvalues: -15.3262 52.5306 125.9150 22 C Isotropic = 77.1297 Anisotropy = 115.8276 XX= 36.8850 YX= -18.5159 ZX= -31.1614 XY= -12.8591 YY= 147.7679 ZY= 16.4097 XZ= -46.0898 YZ= 14.5372 ZZ= 46.7362 Eigenvalues: 2.8549 74.1860 154.3481 23 C Isotropic = 34.8097 Anisotropy = 99.5758 XX= -34.0454 YX= -22.4605 ZX= -23.6275 XY= -24.0296 YY= 94.3963 ZY= 7.8604 XZ= -20.3660 YZ= 9.0735 ZZ= 44.0782 Eigenvalues: -42.8740 46.1094 101.1936 24 C Isotropic = 58.8622 Anisotropy = 178.0931 XX= -13.5158 YX= -37.7447 ZX= 13.3867 XY= -37.8041 YY= 151.7440 ZY= 55.5258 XZ= 16.9422 YZ= 51.2068 ZZ= 38.3584 Eigenvalues: -33.2963 32.2920 177.5909 25 C Isotropic = 47.6771 Anisotropy = 113.1217 XX= 80.5374 YX= 23.8126 ZX= 31.2856 XY= 23.1079 YY= 40.0990 ZY= 59.6073 XZ= 28.7743 YZ= 56.5464 ZZ= 22.3949 Eigenvalues: -28.0803 48.0200 123.0915 26 C Isotropic = 73.3094 Anisotropy = 164.5264 XX= 59.2919 YX= -17.7127 ZX= -10.4646 XY= -12.3797 YY= 157.3929 ZY= 64.4605 XZ= -6.5745 YZ= 63.9866 ZZ= 3.2435 Eigenvalues: -20.1142 57.0488 182.9937 27 C Isotropic = 70.2100 Anisotropy = 171.5954 XX= 7.7077 YX= -16.7265 ZX= -39.4607 XY= -15.6788 YY= 165.0519 ZY= 47.6819 XZ= -39.2546 YZ= 44.9771 ZZ= 37.8703 Eigenvalues: -20.4050 46.4280 184.6069 28 C Isotropic = 64.3662 Anisotropy = 175.3654 XX= -6.9641 YX= -14.3578 ZX= -50.6371 XY= -18.2926 YY= 162.8348 ZY= 42.9557 XZ= -38.5944 YZ= 44.6474 ZZ= 37.2278 Eigenvalues: -35.1368 46.9589 181.2765 29 C Isotropic = 63.6599 Anisotropy = 176.4569 XX= 49.7571 YX= -23.5417 ZX= 1.4934 XY= -18.5896 YY= 153.6505 ZY= 68.9831 XZ= -11.1254 YZ= 66.5608 ZZ= -12.4280 Eigenvalues: -36.6496 46.3314 181.2978 30 C Isotropic = 85.2484 Anisotropy = 134.2850 XX= 19.0090 YX= -37.2628 ZX= 28.7407 XY= -38.0106 YY= 154.9932 ZY= 37.3687 XZ= 28.0157 YZ= 37.6223 ZZ= 81.7430 Eigenvalues: -6.9377 87.9111 174.7717 31 C Isotropic = 82.1526 Anisotropy = 313.8894 XX= 216.6831 YX= 79.8286 ZX= -105.3584 XY= 79.9120 YY= -1.7393 ZY= -39.7624 XZ= -105.1684 YZ= -39.8181 ZZ= 31.5140 Eigenvalues: -29.6203 -15.3340 291.4122 32 H Isotropic = 28.0920 Anisotropy = 5.7005 XX= 30.2266 YX= 0.4184 ZX= -1.6202 XY= -1.1066 YY= 24.7601 ZY= -4.4582 XZ= -1.3451 YZ= -2.1750 ZZ= 29.2892 Eigenvalues: 22.8706 29.5130 31.8923 33 H Isotropic = 28.1479 Anisotropy = 9.6777 XX= 31.4894 YX= -3.0310 ZX= 2.3246 XY= -4.1686 YY= 29.0062 ZY= -0.4244 XZ= 3.2816 YZ= 0.1022 ZZ= 23.9481 Eigenvalues: 22.8261 27.0179 34.5997 34 H Isotropic = 26.8813 Anisotropy = 4.1838 XX= 26.0474 YX= -1.3614 ZX= -2.1494 XY= -1.8307 YY= 25.9680 ZY= -0.6143 XZ= -1.7340 YZ= -0.9651 ZZ= 28.6284 Eigenvalues: 23.6435 27.3299 29.6705 35 H Isotropic = 29.5170 Anisotropy = 8.1023 XX= 29.2823 YX= 0.5539 ZX= -4.1774 XY= -0.0380 YY= 27.3860 ZY= 1.6810 XZ= -4.0327 YZ= -0.1287 ZZ= 31.8826 Eigenvalues: 25.9593 27.6731 34.9185 36 H Isotropic = 30.9147 Anisotropy = 7.3538 XX= 33.6560 YX= 0.6598 ZX= 3.3942 XY= -1.4066 YY= 30.7826 ZY= 4.0261 XZ= 3.5935 YZ= 3.2678 ZZ= 28.3054 Eigenvalues: 24.6175 32.3093 35.8172 37 H Isotropic = 30.7522 Anisotropy = 9.8743 XX= 27.6264 YX= -3.0881 ZX= 0.9323 XY= -2.0180 YY= 36.6005 ZY= 0.9866 XZ= 0.8727 YZ= 1.0152 ZZ= 28.0297 Eigenvalues: 26.2254 28.6962 37.3351 38 H Isotropic = 25.8782 Anisotropy = 22.7981 XX= 16.4209 YX= -3.2092 ZX= -2.6540 XY= -4.4721 YY= 39.8220 ZY= -5.2901 XZ= -4.3897 YZ= -2.9055 ZZ= 21.3917 Eigenvalues: 13.5150 23.0426 41.0770 39 H Isotropic = 23.7680 Anisotropy = 10.5455 XX= 26.4369 YX= 1.3170 ZX= 5.6025 XY= 0.0764 YY= 19.6070 ZY= -0.0993 XZ= 4.1833 YZ= 0.0093 ZZ= 25.2601 Eigenvalues: 19.4216 21.0841 30.7983 40 H Isotropic = 24.8635 Anisotropy = 5.6364 XX= 27.9416 YX= 1.6809 ZX= 1.1420 XY= 1.3522 YY= 21.2586 ZY= -1.0217 XZ= 1.3475 YZ= -0.6455 ZZ= 25.3902 Eigenvalues: 20.6764 25.2929 28.6211 41 H Isotropic = 24.7660 Anisotropy = 4.4350 XX= 27.2937 YX= 1.8417 ZX= 0.2022 XY= 1.4915 YY= 21.2399 ZY= -0.9197 XZ= 0.3172 YZ= -0.8590 ZZ= 25.7645 Eigenvalues: 20.6439 25.9315 27.7227 42 H Isotropic = 23.8672 Anisotropy = 7.1432 XX= 23.1392 YX= -3.0689 ZX= -1.9554 XY= -2.1967 YY= 24.9320 ZY= 2.1531 XZ= -2.6110 YZ= 2.0140 ZZ= 23.5304 Eigenvalues: 20.8810 22.0913 28.6293 43 H Isotropic = 23.9619 Anisotropy = 6.6371 XX= 28.2092 YX= 1.5622 ZX= -0.5993 XY= 0.9491 YY= 19.1680 ZY= -1.1794 XZ= 0.6711 YZ= -1.5887 ZZ= 24.5085 Eigenvalues: 18.6722 24.8269 28.3866 44 H Isotropic = 23.9323 Anisotropy = 5.0811 XX= 22.8178 YX= -2.3249 ZX= -1.1419 XY= -1.9414 YY= 26.1699 ZY= -1.4023 XZ= -1.0958 YZ= -1.1927 ZZ= 22.8093 Eigenvalues: 20.6154 23.8618 27.3198 45 H Isotropic = 23.5937 Anisotropy = 9.3111 XX= 29.5740 YX= 1.7885 ZX= 0.0548 XY= 1.2161 YY= 18.4544 ZY= -1.8783 XZ= -0.4635 YZ= -1.6366 ZZ= 22.7527 Eigenvalues: 17.6739 23.3061 29.8010 46 H Isotropic = 22.8223 Anisotropy = 9.9616 XX= 27.0338 YX= 2.2563 ZX= -2.1710 XY= 2.7610 YY= 17.5645 ZY= -3.5007 XZ= -2.4329 YZ= -3.0197 ZZ= 23.8685 Eigenvalues: 15.9831 23.0204 29.4633 47 H Isotropic = 23.7768 Anisotropy = 6.2117 XX= 24.7092 YX= 1.4007 ZX= -1.7841 XY= 1.2625 YY= 20.7124 ZY= -2.4666 XZ= -1.0870 YZ= -2.3732 ZZ= 25.9089 Eigenvalues: 19.6494 23.7631 27.9180 48 H Isotropic = 23.6907 Anisotropy = 7.2507 XX= 28.3197 YX= 0.9821 ZX= 1.0063 XY= 1.2738 YY= 19.9412 ZY= -0.9226 XZ= 0.3823 YZ= -1.0830 ZZ= 22.8111 Eigenvalues: 19.4392 23.1083 28.5245 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 -- -88.99736 -24.80169 -24.78962 -19.22288 -14.51127 Alpha occ. eigenvalues -- -14.44892 -14.41609 -14.41436 -14.40945 -10.36479 Alpha occ. eigenvalues -- -10.36100 -10.34819 -10.34026 -10.33890 -10.32142 Alpha occ. eigenvalues -- -10.31900 -10.31133 -10.31115 -10.31009 -10.30200 Alpha occ. eigenvalues -- -10.29539 -10.29067 -10.28907 -10.28772 -10.28429 Alpha occ. eigenvalues -- -10.28233 -10.28162 -10.28138 -10.27606 -10.27558 Alpha occ. eigenvalues -- -10.25240 -8.05986 -6.02468 -6.02083 -6.01797 Alpha occ. eigenvalues -- -1.31846 -1.31033 -1.18272 -1.11849 -1.06355 Alpha occ. eigenvalues -- -1.00041 -0.99610 -0.96621 -0.96417 -0.93980 Alpha occ. eigenvalues -- -0.91061 -0.89285 -0.88203 -0.85559 -0.84842 Alpha occ. 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3.12206 Alpha virt. eigenvalues -- 3.13427 3.13889 3.15926 3.17478 3.19543 Alpha virt. eigenvalues -- 3.20880 3.25508 3.26128 3.27009 3.27220 Alpha virt. eigenvalues -- 3.30954 3.32548 3.33659 3.37719 3.38906 Alpha virt. eigenvalues -- 3.43265 3.43571 3.46194 3.47815 3.52541 Alpha virt. eigenvalues -- 3.53993 3.54693 3.55163 3.56866 3.59318 Alpha virt. eigenvalues -- 3.61230 3.62815 3.64095 3.85105 3.86137 Alpha virt. eigenvalues -- 3.91586 4.02390 4.08737 4.11725 4.13213 Alpha virt. eigenvalues -- 4.14531 4.15762 4.19987 4.20393 4.21270 Alpha virt. eigenvalues -- 4.23136 4.24965 4.28143 4.34134 4.37817 Alpha virt. eigenvalues -- 4.41695 4.43113 4.47161 4.48796 4.49025 Alpha virt. eigenvalues -- 4.49923 4.54241 4.58638 4.64789 4.69990 Alpha virt. eigenvalues -- 4.70274 4.81833 4.92679 4.97726 5.36182 Alpha virt. eigenvalues -- 5.75568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.378505 -0.000083 -0.000000 0.000008 0.000031 -0.087937 2 F -0.000083 9.094388 -0.000001 0.000016 -0.000461 -0.000001 3 F -0.000000 -0.000001 9.073167 0.000000 -0.000000 -0.000000 4 O 0.000008 0.000016 0.000000 8.222160 -0.005485 0.003431 5 N 0.000031 -0.000461 -0.000000 -0.005485 6.690630 0.000014 6 N -0.087937 -0.000001 -0.000000 0.003431 0.000014 6.860124 7 N -0.000001 -0.000003 -0.000000 -0.019201 0.272120 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000016 -0.076337 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002103 0.001733 0.000000 0.228351 -0.035739 -0.002990 11 C -0.059615 -0.007471 -0.000000 -0.061574 0.003490 -0.060651 12 C 0.002666 -0.004581 -0.000000 -0.042354 0.241279 -0.003772 13 C -0.000161 -0.061229 0.000023 -0.054648 -0.008224 0.000059 14 C 0.002830 0.000102 -0.000000 -0.003550 -0.000076 -0.006560 15 C 0.306138 0.000002 0.000000 -0.003513 0.000321 0.462448 16 C -0.000074 0.280860 0.003396 0.003154 -0.000317 -0.000001 17 C 0.000004 0.002877 0.003161 -0.006589 0.001009 0.000001 18 C -0.075677 0.000000 -0.000000 0.000323 -0.000004 0.429683 19 C -0.000001 -0.038850 -0.039603 -0.000052 -0.000035 0.000000 20 C -0.000000 -0.000006 -0.043030 0.001010 -0.000001 0.000000 21 C -0.000001 0.000033 0.000000 -0.000216 0.400686 -0.000000 22 C 0.312369 0.000000 0.000000 -0.000011 -0.000000 -0.111819 23 C -0.000000 0.002469 0.299915 -0.000014 0.000014 0.000000 24 C 0.004195 0.000000 -0.000000 0.000017 -0.000000 -0.064748 25 C 0.000000 -0.000000 0.000000 0.000252 -0.107828 -0.000000 26 C 0.000269 0.000000 0.000000 0.000000 0.000000 0.005089 27 C 0.000147 -0.000000 0.000000 -0.000076 0.000000 -0.009565 28 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000836 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001565 0.015265 0.000000 0.003283 -0.000004 0.003950 33 H -0.001510 0.000163 0.000000 -0.000667 -0.036691 0.002421 34 H 0.001448 0.013693 0.000000 0.003518 -0.033351 0.000165 35 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0.000001 -0.000002 0.000000 0.005567 0.000058 -0.000202 20 C -0.000044 0.000004 0.000000 0.005873 -0.000053 -0.000109 21 C -0.102731 0.518489 0.000000 -0.001002 -0.000031 -0.036395 22 C 0.000000 -0.000000 -0.000000 0.000030 0.002627 -0.000180 23 C 0.000002 -0.000000 0.000000 -0.000166 0.000003 0.000010 24 C 0.000000 0.000000 0.000014 -0.000004 -0.000117 0.000012 25 C 0.474123 0.467289 0.000000 0.000435 0.000008 0.008033 26 C 0.000000 0.000000 -0.000100 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000099 -0.000002 -0.000016 -0.000001 28 C 0.000000 -0.000000 0.000099 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 0.000138 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.100826 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.936831 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034081 0.376812 -0.004757 33 H 0.000005 -0.000200 -0.000000 -0.035305 -0.010291 0.377164 34 H 0.003949 0.000225 0.000000 -0.024273 -0.002343 0.366202 35 H 0.000001 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H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000035 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000117 -0.000000 -0.000000 0.000000 0.000000 43 H 0.504532 -0.000000 0.001835 -0.000010 -0.000001 0.000000 44 H -0.000000 0.531704 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001835 -0.000000 0.582289 -0.000137 -0.004869 0.000015 46 H -0.000010 -0.000000 -0.000137 0.558003 0.000014 -0.004802 47 H -0.000001 0.000000 -0.004869 0.000014 0.561319 -0.000139 48 H 0.000000 0.000000 0.000015 -0.004802 -0.000139 0.561643 Mulliken charges: 1 1 S 0.248735 2 F -0.298654 3 F -0.293910 4 O -0.585073 5 N -0.259228 6 N -0.449552 7 N -0.318139 8 N -0.485927 9 N -0.489373 10 C 0.245606 11 C -0.100533 12 C -0.072249 13 C 0.020994 14 C -0.310948 15 C 0.059813 16 C 0.312276 17 C -0.127880 18 C 0.247868 19 C -0.195251 20 C -0.147244 21 C 0.275200 22 C -0.342255 23 C 0.349398 24 C 0.091627 25 C 0.222563 26 C -0.136149 27 C -0.127758 28 C -0.094785 29 C -0.088647 30 C 0.081191 31 C 0.228885 32 H 0.123869 33 H 0.167211 34 H 0.151966 35 H 0.139480 36 H 0.115584 37 H 0.114819 38 H 0.336691 39 H 0.128719 40 H 0.139758 41 H 0.127502 42 H 0.165759 43 H 0.164929 44 H 0.143154 45 H 0.117595 46 H 0.133838 47 H 0.134326 48 H 0.134198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.248735 2 F -0.298654 3 F -0.293910 4 O -0.248382 5 N -0.259228 6 N -0.449552 7 N -0.318139 8 N -0.485927 9 N -0.489373 10 C 0.245606 11 C 0.023336 12 C 0.246928 13 C 0.020994 14 C 0.058935 15 C 0.059813 16 C 0.312276 17 C 0.000839 18 C 0.247868 19 C -0.055493 20 C -0.019742 21 C 0.440959 22 C -0.177326 23 C 0.349398 24 C 0.091627 25 C 0.365716 26 C -0.018554 27 C 0.006079 28 C 0.039541 29 C 0.045552 30 C 0.081191 31 C 0.228885 Electronic spatial extent (au): = 17375.5989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9370 Y= -3.0901 Z= 4.9679 Tot= 7.6552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.3576 YY= -190.4744 ZZ= -167.6512 XY= -5.5100 XZ= 24.7059 YZ= -5.6587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1965 YY= 11.6867 ZZ= 34.5098 XY= -5.5100 XZ= 24.7059 YZ= -5.6587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.1961 YYY= 9.9692 ZZZ= -40.1578 XYY= 13.3428 XXY= -139.6321 XXZ= 213.6761 XZZ= -27.9317 YZZ= 16.5399 YYZ= -36.8979 XYZ= 23.3210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25327.4310 YYYY= -3033.9636 ZZZZ= -1943.0755 XXXY= -736.4083 XXXZ= 1564.9834 YYYX= 359.2147 YYYZ= 51.4079 ZZZX= 20.2544 ZZZY= 159.6789 XXYY= -3882.3036 XXZZ= -3379.4296 YYZZ= -816.0368 XXYZ= 91.7816 YYXZ= 55.8533 ZZXY= -46.7708 N-N= 3.094890544422D+03 E-N=-1.039024537771D+04 KE= 1.781603555618D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\02-Jul-2023\0\\# CAM-B3LYP/6-31G(d,p) nmr=giao nosymm scrf= (cpcm, solvent=chloroform)\\Ravuconazole_Conformer3D_COMPOUND_CID_4678 25_CAM_opt_chloroform_NMR\\0,1\S,0,0.745725,-1.747579,2.565378\F,0,-3. 543634,-1.083893,1.745968\F,0,-7.012614,-1.091139,-1.391303\O,0,-0.864 288,0.254718,-1.280766\N,0,-2.110973,2.040346,0.695738\N,0,1.54017,-1. 029816,0.243118\N,0,-1.821007,2.732405,-0.430526\N,0,-3.465232,3.75697 8,0.712652\N,0,8.626047,0.9977,-1.644955\C,0,-1.552812,-0.223585,-0.14 9428\C,0,-0.891593,-1.576186,0.257685\C,0,-1.413351,0.803075,0.997768\ C,0,-3.033235,-0.458703,-0.47948\C,0,-0.806314,-2.534863,-0.933849\C,0 ,0.47361,-1.402468,0.874156\C,0,-3.958366,-0.875394,0.473006\C,0,-3.51 9552,-0.267148,-1.771557\C,0,2.645608,-0.986482,1.068469\C,0,-5.29531, -1.095435,0.202306\C,0,-4.854561,-0.475077,-2.096142\C,0,-3.094086,2.6 65947,1.35823\C,0,2.401656,-1.342246,2.363645\C,0,-5.719597,-0.885582, -1.09825\C,0,3.941156,-0.569328,0.501241\C,0,-2.660719,3.749071,-0.375 804\C,0,5.122941,-0.631668,1.247759\C,0,3.997486,-0.097913,-0.814221\C ,0,6.328411,-0.22927,0.701295\C,0,5.198662,0.30613,-1.371215\C,0,6.371 479,0.243154,-0.614155\C,0,7.618936,0.660572,-1.185037\H,0,-1.538374,- 2.015797,1.020878\H,0,-0.355345,1.02928,1.137757\H,0,-1.824569,0.41478 7,1.927793\H,0,-0.146743,-2.126074,-1.698727\H,0,-1.793327,-2.698383,- 1.370517\H,0,-0.410219,-3.499736,-0.610104\H,0,-1.050839,1.20966,-1.35 9613\H,0,-2.819432,0.046197,-2.535447\H,0,-5.976617,-1.417989,0.978989 \H,0,-5.224439,-0.324476,-3.102911\H,0,-3.496914,2.299748,2.291675\H,0 ,3.087739,-1.383176,3.195757\H,0,-2.687767,4.507051,-1.145547\H,0,5.10 8546,-1.004431,2.265383\H,0,3.083131,-0.052132,-1.392141\H,0,7.238916, -0.281903,1.286759\H,0,5.233208,0.671876,-2.390929\\Version=ES64L-G16R evA.03\HF=-1794.7733622\RMSD=6.866e-09\Dipole=-1.9423784,-1.2157346,1. 9545093\Quadrupole=-34.3459945,8.6887673,25.6572271,-4.096557,18.36821 55,-4.207089\PG=C01 [X(C22H17F2N5O1S1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 34 minutes 25.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 50.5 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 07:36:51 2023.