Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_opt_acetone_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-26435.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 26437. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tone) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=19,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=19/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------- Isavuconazole_GALJUC_2113413_opt_acetone_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97743 7.9806 6.70861 F -1.99174 10.82405 2.7855 F 2.38703 9.339 -0.08456 O 1.10454 8.42727 4.4691 N 1.12109 11.24601 5.07652 N 2.16352 10.97154 5.90879 N 2.66393 12.72799 4.56002 N -0.49039 7.36951 6.50504 N 3.75721 4.16386 12.00854 C 3.05661 11.88518 5.55756 C 1.44235 12.29239 4.28494 C -0.09549 10.4495 5.10939 C -0.042 9.1997 4.17251 C -1.3465 8.33917 4.37992 C -1.37138 7.10658 3.452 C -1.47111 7.88993 5.81711 C -2.1905 7.26995 8.07135 C -0.87017 7.01719 7.79101 C 2.97423 4.64883 11.2963 C 0.11808 6.41507 8.70348 C -0.12726 6.3234 10.08572 C 0.80191 5.74359 10.93797 C 2.01081 5.24493 10.42061 C 2.27104 5.33718 9.04279 C 1.33214 5.91639 8.19893 C 0.07978 9.64704 2.71239 C 1.19334 9.2834 1.94653 C 1.29736 9.70741 0.62781 C 0.32901 10.49196 0.01509 C -0.78648 10.86235 0.76549 C -0.88785 10.43834 2.08331 H 4.02134 11.9498 6.0423 H 0.76707 12.69959 3.54622 H 0.93007 7.98416 5.32387 H -2.20482 8.97269 4.14457 H -2.7411 7.06508 8.97734 H -1.04456 6.72202 10.50479 H 0.60236 5.68129 12.00189 H 3.20241 4.95317 8.6415 H 1.53164 5.97905 7.13599 H 1.97032 8.67182 2.38508 H 0.44616 10.80225 -1.01667 H -1.57595 11.47316 0.34278 H -0.93487 11.09038 4.83799 H -0.22488 10.12565 6.14223 H -0.492 6.48233 3.62484 H -2.26641 6.50867 3.64198 H -1.38184 7.41261 2.40349 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977428 7.980604 6.708606 2 9 0 -1.991735 10.824048 2.785496 3 9 0 2.387034 9.338995 -0.084564 4 8 0 1.104538 8.427265 4.469104 5 7 0 1.121094 11.246009 5.076519 6 7 0 2.163524 10.971539 5.908791 7 7 0 2.663932 12.727994 4.560020 8 7 0 -0.490391 7.369508 6.505037 9 7 0 3.757208 4.163858 12.008541 10 6 0 3.056608 11.885180 5.557561 11 6 0 1.442345 12.292386 4.284942 12 6 0 -0.095491 10.449497 5.109393 13 6 0 -0.042003 9.199699 4.172505 14 6 0 -1.346497 8.339169 4.379918 15 6 0 -1.371378 7.106575 3.452004 16 6 0 -1.471109 7.889931 5.817107 17 6 0 -2.190496 7.269952 8.071353 18 6 0 -0.870174 7.017192 7.791005 19 6 0 2.974228 4.648830 11.296297 20 6 0 0.118077 6.415067 8.703477 21 6 0 -0.127257 6.323397 10.085721 22 6 0 0.801913 5.743594 10.937969 23 6 0 2.010806 5.244934 10.420607 24 6 0 2.271042 5.337179 9.042793 25 6 0 1.332139 5.916394 8.198927 26 6 0 0.079778 9.647035 2.712393 27 6 0 1.193337 9.283403 1.946527 28 6 0 1.297356 9.707407 0.627813 29 6 0 0.329008 10.491955 0.015090 30 6 0 -0.786476 10.862346 0.765487 31 6 0 -0.887847 10.438345 2.083308 32 1 0 4.021338 11.949796 6.042305 33 1 0 0.767072 12.699589 3.546224 34 1 0 0.930074 7.984164 5.323866 35 1 0 -2.204823 8.972686 4.144572 36 1 0 -2.741100 7.065081 8.977342 37 1 0 -1.044560 6.722020 10.504795 38 1 0 0.602359 5.681292 12.001893 39 1 0 3.202409 4.953170 8.641495 40 1 0 1.531642 5.979046 7.135994 41 1 0 1.970324 8.671824 2.385082 42 1 0 0.446161 10.802248 -1.016670 43 1 0 -1.575945 11.473157 0.342783 44 1 0 -0.934874 11.090385 4.837985 45 1 0 -0.224883 10.125653 6.142234 46 1 0 -0.491996 6.482334 3.624842 47 1 0 -2.266412 6.508670 3.641977 48 1 0 -1.381838 7.412606 2.403493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944447 0.000000 3 F 8.761840 5.442081 0.000000 4 O 4.677320 4.262160 4.817877 0.000000 5 N 5.488575 3.888000 5.645891 2.883495 0.000000 6 N 6.001232 5.200279 6.215743 3.109257 1.361863 7 N 7.679784 5.333777 5.756227 4.575614 2.200773 8 N 2.569092 5.293663 7.455286 2.794221 4.434502 9 N 9.381481 12.746491 13.225075 9.058499 10.254701 10 C 7.278750 5.856288 6.226151 4.117340 2.094315 11 C 6.633250 4.024582 5.357942 3.884223 1.350815 12 C 4.118067 3.022669 5.862878 2.437101 1.454507 13 C 4.066291 2.892016 4.903291 1.413924 2.521393 14 C 2.865535 3.022108 5.905125 2.454239 3.876078 15 C 3.734807 3.827360 5.622871 2.984774 5.097684 16 C 1.752709 4.250972 7.198248 2.956315 4.304793 17 C 1.726664 6.372707 9.578815 5.017252 5.978686 18 C 2.557395 6.387893 8.833163 4.113735 5.405227 19 C 8.220087 11.628751 12.323410 8.023894 9.254324 20 C 4.001571 7.675475 9.535575 4.790820 6.123632 21 C 4.719610 8.776413 10.901843 6.122905 7.133204 22 C 6.097142 10.003914 11.701955 7.009985 8.045809 23 C 6.793035 10.268484 11.281024 6.809474 8.084786 24 C 6.323177 9.350442 9.966776 5.641630 7.208882 25 C 5.005436 8.027356 9.024590 4.501983 6.180515 26 C 5.300304 2.383667 3.638858 2.371499 3.038116 27 C 6.462969 3.636226 2.356551 2.665380 3.695117 28 C 7.630968 4.089083 1.352999 4.053574 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178230 30 C 6.958834 2.352563 3.621374 4.818956 4.729801 31 C 5.639168 1.363966 4.078368 3.702170 3.694249 32 H 8.073485 6.930452 6.857533 4.836415 3.136794 33 H 6.803731 3.421604 5.205813 4.383873 2.140100 34 H 4.145611 4.800545 5.762761 0.978465 3.276782 35 H 2.855769 2.306520 6.253393 3.369670 4.135003 36 H 2.457885 7.282193 10.657701 6.080188 6.900226 37 H 4.441966 8.792687 11.434987 6.629936 7.390718 38 H 6.791215 10.868267 12.753286 8.033397 8.899212 39 H 7.147853 9.784634 9.800225 5.820588 7.526005 40 H 4.951829 7.403720 8.009832 3.645339 5.670175 41 H 6.606882 4.526622 2.591894 2.269921 3.819876 42 H 8.908565 4.516667 2.603252 6.013961 6.146496 43 H 7.394984 2.561459 4.521336 5.786966 5.452877 44 H 4.164371 2.323919 6.191440 3.374534 2.075602 45 H 3.535324 3.857099 6.798085 2.729697 2.050024 46 H 4.234594 4.669497 5.496273 2.654139 5.234694 47 H 3.475104 4.408117 6.599425 3.965911 5.997957 48 H 4.626287 3.486522 4.909766 3.387971 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513690 6.515076 0.000000 9 N 9.278540 11.402638 7.655511 0.000000 10 C 1.325029 1.363678 5.819812 10.085871 0.000000 11 C 2.213961 1.325782 5.735767 11.449259 2.095524 12 C 2.452491 3.620466 3.404424 10.097068 3.492530 13 C 3.319406 4.463308 2.998559 10.059680 4.327999 14 C 4.646189 5.947921 2.487829 10.083497 5.774805 15 C 5.785264 7.007980 3.188461 10.400784 6.846568 16 C 4.766054 6.487348 1.306099 8.919236 6.043972 17 C 6.110312 8.104638 2.313788 7.779746 7.426411 18 C 5.327562 7.452679 1.386389 6.880537 6.641174 19 C 8.346203 10.523621 6.508598 1.164280 9.236051 20 C 5.723247 7.968856 2.472717 5.406909 6.960883 21 C 6.655798 8.907467 3.748001 4.842511 7.846952 22 C 7.380923 9.639875 4.895358 3.517877 8.470627 23 C 7.292038 9.527289 5.108962 2.596186 8.296733 24 C 6.448220 8.652963 4.265686 3.518669 7.459241 25 C 5.611632 7.836658 2.881392 4.844120 6.751075 26 C 4.038969 4.425368 4.460535 11.402065 4.686768 27 C 4.414816 4.567078 5.222829 11.577016 4.824996 28 C 5.498819 5.143319 6.572942 12.895843 5.669222 29 C 6.191216 5.577466 7.248483 13.987145 6.332445 30 C 5.930261 5.457512 6.725327 13.853558 6.227315 31 C 4.922345 4.898135 5.396982 12.627588 5.451834 32 H 2.103874 2.155299 6.445840 9.812572 1.081599 33 H 3.243140 2.150969 6.224592 12.385896 3.154475 34 H 3.284501 5.108194 1.946969 8.201970 4.449122 35 H 5.117650 6.162768 3.328851 10.977825 6.177525 36 H 6.980813 8.988642 3.357180 7.735197 8.278990 37 H 7.033738 9.228488 4.089549 5.644681 8.243356 38 H 8.218871 10.454069 5.853170 3.500817 9.275828 39 H 6.690868 8.797516 4.903051 3.502544 7.588456 40 H 5.179796 7.312046 2.533793 5.655950 6.300745 41 H 4.212190 4.654456 4.972442 10.776162 4.644383 42 H 7.137227 6.302894 8.320872 14.989576 7.155955 43 H 6.724262 6.110340 7.482763 14.763410 6.987433 44 H 3.280369 3.963639 4.101409 11.018588 4.132967 45 H 2.544505 4.197717 2.792572 9.263563 3.769080 46 H 5.693959 7.059937 3.013736 9.680779 6.746758 47 H 6.684308 7.989436 3.477414 10.572679 7.804541 48 H 6.125578 7.019417 4.197523 11.367546 7.046408 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432294 1.562887 0.000000 14 C 4.838862 2.559421 1.576463 0.000000 15 C 5.958478 3.943343 2.582156 1.543027 0.000000 16 C 5.497031 2.990746 2.542155 1.510912 2.493452 17 C 7.263559 4.824081 4.851903 3.934749 4.694255 18 C 6.742988 4.424013 4.306129 3.689176 4.368767 19 C 10.484737 9.019351 8.975326 8.951177 9.298265 20 C 7.471279 5.407372 5.320668 4.953818 5.502238 21 C 8.470036 6.464484 6.576207 6.173011 6.794660 22 C 9.357329 7.544744 7.643845 7.372971 7.913317 23 C 9.361416 7.728710 7.674175 7.572034 7.966574 24 C 8.467514 6.870801 6.632416 6.621249 6.903253 25 C 7.482292 5.668542 5.374052 5.256402 5.590958 26 C 3.365617 2.533826 1.531949 2.554489 3.017750 27 C 3.818922 3.608957 2.547165 3.641940 3.685486 28 C 4.480818 4.751345 3.823152 4.789606 4.675738 29 C 4.765785 5.112135 4.369402 5.147186 5.115123 30 C 4.404455 4.417853 3.863471 4.443440 4.654600 31 C 3.703303 3.128121 2.571855 3.145046 3.634257 32 H 3.139570 4.479900 5.250707 6.679357 7.697262 33 H 1.080515 2.872356 3.646376 4.916857 5.988627 34 H 4.461229 2.678740 1.935999 2.489948 3.093657 35 H 4.933756 2.749751 2.174881 1.092454 2.157928 36 H 8.175851 5.780532 5.910007 4.970365 5.692734 37 H 8.712075 6.626098 6.873275 6.341960 7.070824 38 H 10.196248 8.410073 8.607770 8.304026 8.889751 39 H 8.714440 7.318572 6.966426 7.093559 7.244826 40 H 6.927823 5.171035 4.650939 4.631395 4.823964 41 H 4.122705 3.853516 2.742807 3.884756 3.841263 42 H 5.596426 6.160070 5.452890 6.197059 6.077047 43 H 5.032080 5.095115 4.710452 5.115954 5.364340 44 H 2.720631 1.090396 2.194260 2.819299 4.240545 45 H 3.305135 1.090127 2.184186 2.748691 4.203168 46 H 6.159067 4.254350 2.808291 2.179025 1.092182 47 H 6.900699 4.732476 3.531443 2.177505 1.093008 48 H 5.943746 4.266063 2.849257 2.183122 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240328 1.373220 0.000000 19 C 7.764488 6.629096 5.716261 0.000000 20 C 3.609968 2.541637 1.473703 4.242630 0.000000 21 C 4.741417 3.034897 2.509781 3.726779 1.406837 22 C 5.999718 4.416081 3.784351 2.458833 2.431350 23 C 6.349170 5.222129 4.284361 1.431906 2.810724 24 C 5.561051 4.958289 3.775799 2.458978 2.431509 25 C 4.174460 3.775891 2.495664 3.727851 1.406127 26 C 3.889976 6.286742 5.797481 10.346173 6.807362 27 C 4.901268 7.281333 6.599372 10.586267 7.418889 28 C 6.156004 8.573948 7.952783 11.925504 8.800372 29 C 6.608657 9.035075 8.600981 12.977093 9.599665 30 C 5.901088 8.261492 8.009377 12.792523 9.143752 31 C 4.558055 6.898717 6.654503 11.546137 7.811868 32 H 6.833754 8.037715 7.163478 9.055660 7.276710 33 H 5.770544 7.661916 7.279311 11.390781 8.155591 34 H 2.453130 4.218618 3.203545 7.139534 3.813551 35 H 2.123221 4.280084 4.347611 9.831860 5.720218 36 H 3.504332 1.079793 2.215864 6.624258 2.944896 37 H 4.849781 2.745003 2.735360 4.590779 2.165800 38 H 6.886867 5.076714 4.656668 2.681344 3.413576 39 H 6.200283 5.897115 4.644292 2.681914 3.413809 40 H 3.795716 4.049154 2.697315 4.599853 2.155292 41 H 4.922765 7.184104 6.326946 9.828635 6.960308 42 H 7.671898 10.100556 9.676493 13.995172 10.669407 43 H 6.543602 8.819036 8.708028 13.684114 9.917418 44 H 3.389562 5.160132 5.031443 9.923936 6.157056 45 H 2.580163 3.967387 3.577342 8.172776 4.521729 46 H 2.783167 4.824594 4.217346 8.615548 5.115589 47 H 2.696587 4.494962 4.407098 9.461074 5.595832 48 H 3.447980 5.727034 5.426181 10.280843 6.552452 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419810 2.795237 2.418121 1.388934 0.000000 26 C 8.090451 9.133369 9.084268 7.965580 6.751899 27 C 8.760827 9.671065 9.422713 8.190917 7.102712 28 C 10.145594 11.056970 10.785244 9.531991 8.467276 29 C 10.908834 11.919726 11.774313 10.575568 9.429593 30 C 10.387656 11.497999 11.515270 10.411037 9.176437 31 C 9.030499 10.163710 10.241302 9.188847 7.923205 32 H 8.075668 8.535172 8.256327 7.469482 6.948723 33 H 9.177182 10.150122 10.216452 9.310171 8.244918 34 H 5.152801 6.046051 5.886266 4.757640 3.564170 35 H 6.828782 8.100478 8.429489 7.565900 6.187796 36 H 2.934412 4.259498 5.289287 5.302028 4.303102 37 H 1.084421 2.134109 3.394721 3.879233 3.408043 38 H 2.148570 1.084268 2.162082 3.414556 3.879485 39 H 3.879431 3.414812 2.161084 1.084411 2.149785 40 H 3.401678 3.878525 3.399588 2.143499 1.083307 41 H 8.319543 9.115459 8.735839 7.452208 6.465328 42 H 11.985491 12.985759 12.811837 11.592669 10.468226 43 H 11.115015 12.277625 12.378129 11.319881 10.052540 44 H 7.135485 8.295445 8.603023 7.813942 6.573086 45 H 5.478848 6.576916 6.864707 6.129630 4.936817 46 H 6.473118 7.463361 7.346945 6.188696 4.956815 47 H 6.792065 7.951821 8.114274 7.150503 5.836622 48 H 7.859833 8.966139 8.971229 7.856923 6.572015 26 27 28 29 30 26 C 0.000000 27 C 1.399569 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453124 2.794204 2.386461 1.394485 0.000000 31 C 1.399363 2.384099 2.725408 2.400237 1.388058 32 H 5.650391 5.646471 6.462593 7.217058 7.220972 33 H 3.238168 3.796190 4.213250 4.187416 3.677155 34 H 3.210597 3.628188 5.015713 5.901983 5.657676 35 H 2.779440 4.058995 5.017237 5.077509 4.123195 36 H 7.339852 8.356621 9.643944 10.074274 9.256043 37 H 8.398891 9.209387 10.580732 11.230895 10.585983 38 H 10.114100 10.697422 12.085624 12.919003 12.451064 39 H 8.181531 8.222523 9.510578 10.646569 10.623609 40 H 5.927082 6.161477 7.504131 8.515865 8.354858 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412579 2.151170 1.083760 2.167738 43 H 3.419238 3.877620 3.384520 2.167714 1.083988 44 H 2.762412 4.019328 4.961958 5.021537 4.081576 45 H 3.476450 4.508291 5.735938 6.163024 5.455961 46 H 3.342876 3.674653 4.752374 5.457235 5.239001 47 H 4.027166 4.748006 5.658405 5.979722 5.423919 48 H 2.687827 3.215622 3.949333 4.256037 3.865000 31 32 33 34 35 31 C 0.000000 32 H 6.485232 0.000000 33 H 3.161029 4.169275 0.000000 34 H 4.452983 5.079203 5.042005 0.000000 35 H 2.851559 7.157489 4.804163 3.492204 0.000000 36 H 7.895642 8.843385 8.576246 5.260239 5.223238 37 H 9.206361 8.538547 9.350671 5.686318 6.845739 38 H 11.100838 9.300551 10.990085 7.071539 8.969450 39 H 9.477719 7.508609 9.586431 5.035583 8.100431 40 H 7.160231 6.560838 7.657461 2.768789 5.645499 41 H 3.373545 5.322315 4.361073 3.192405 4.540724 42 H 3.394387 7.995492 4.952059 6.955441 6.083867 43 H 2.138631 8.002582 4.154022 6.577567 4.593631 44 H 2.831186 5.172331 2.674847 3.655505 2.564808 45 H 4.124582 4.622540 3.787927 2.567027 3.039761 46 H 4.264159 7.490491 6.343949 2.676651 3.066879 47 H 4.446598 8.654665 6.894829 3.901712 2.515506 48 H 3.082473 7.938599 5.820295 3.768314 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308474 0.000000 38 H 4.716089 2.456982 0.000000 39 H 6.316507 4.963614 4.310765 0.000000 40 H 4.777694 4.305537 4.962781 2.471926 0.000000 41 H 8.260571 8.878119 10.163546 7.381675 5.478564 42 H 11.135768 12.313191 13.990410 11.622769 9.534541 43 H 9.764442 11.230412 13.199453 11.584969 9.273083 44 H 6.049777 7.155933 9.107302 8.321611 6.122935 45 H 4.871990 5.593615 7.400830 6.689336 4.611647 46 H 5.835008 6.906267 8.486122 6.415121 4.083699 47 H 5.385262 6.974003 8.877083 7.571180 5.187858 48 H 6.721894 8.137675 9.953078 8.122611 5.739340 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527280 0.000000 44 H 4.506256 6.022231 4.556789 0.000000 45 H 4.587891 7.222049 6.105307 1.770836 0.000000 46 H 3.520496 6.409792 6.070846 4.785602 4.436483 47 H 4.920259 6.891724 6.000630 4.918896 4.847854 48 H 3.580916 5.150609 4.557661 4.433124 4.762074 46 47 48 46 H 0.000000 47 H 1.774694 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0611592656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.32D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2155 331. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3699 3698. Error on total polarization charges = 0.02228 SCF Done: E(RB3LYP) = -1795.87073125 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11497063D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2155 331. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3699 3698. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 11 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6