Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_chloroform_NMR.com Output=isavuconazole_2113413_M062X_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2911.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= 2913. 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 30-Jun-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; ----------------------------------------- isavuconazole_2113413_M06L_chloroform_NMR ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.60249 5.32058 7.27579 F -1.11915 7.95204 3.8288 F 3.88486 9.61882 3.85307 O 3.10339 5.63219 4.9005 H 3.26171 5.38848 3.96675 N 5.2844 7.42398 0.95819 N 4.38308 6.02421 2.47371 N 4.96133 7.07681 3.09139 N 2.04416 7.54616 8.47681 N -0.35744 9.39127 15.46628 C 4.59962 6.27932 1.19578 C 5.48995 7.90023 2.17346 C 4.93185 7.17874 4.54206 C 3.52709 6.9356 5.05886 C 2.4133 8.01404 4.91716 C 1.05458 7.52485 4.5769 C 0.11075 8.38245 4.14553 C 0.34574 9.8137 4.2618 C 1.63489 10.18816 4.20325 C 2.66007 9.35369 4.3546 C 3.05671 7.58823 6.29087 C 2.27342 6.92834 7.35595 C 0.97243 5.5377 8.85544 C 1.3071 6.77067 9.34472 C 0.94917 7.3175 10.66713 C 0.33574 6.52033 11.64248 C -0.004 7.04915 12.87741 C 0.27312 8.39323 13.15418 C 0.89075 9.19853 12.19144 C 1.22488 8.65942 10.95811 C -0.07617 8.9463 14.43502 H 4.25095 5.61688 0.41693 H 5.9979 8.81713 2.43497 H 0.82317 6.47313 4.6913 H -0.47718 10.45044 4.58099 H 3.68283 8.38061 6.6889 H 0.39491 4.75552 9.32579 H 0.12742 5.47465 11.44356 H -0.47786 6.42911 13.62992 H 1.10364 10.23828 12.41322 H 1.70303 9.27321 10.20411 H 5.31135 8.15886 4.8203 H 5.57502 6.40348 4.96758 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320578 7.275791 2 9 0 -1.119153 7.952038 3.828802 3 9 0 3.884856 9.618822 3.853070 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261707 5.388480 3.966745 6 7 0 5.284400 7.423980 0.958193 7 7 0 4.383082 6.024215 2.473707 8 7 0 4.961326 7.076815 3.091394 9 7 0 2.044156 7.546160 8.476810 10 7 0 -0.357437 9.391266 15.466281 11 6 0 4.599621 6.279319 1.195776 12 6 0 5.489949 7.900228 2.173460 13 6 0 4.931846 7.178736 4.542062 14 6 0 3.527089 6.935595 5.058856 15 6 0 2.413295 8.014039 4.917156 16 6 0 1.054577 7.524849 4.576897 17 6 0 0.110750 8.382448 4.145530 18 6 0 0.345738 9.813702 4.261797 19 6 0 1.634885 10.188164 4.203246 20 6 0 2.660069 9.353690 4.354603 21 6 0 3.056713 7.588225 6.290874 22 6 0 2.273421 6.928337 7.355950 23 6 0 0.972434 5.537702 8.855438 24 6 0 1.307095 6.770670 9.344716 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335742 6.520325 11.642477 27 6 0 -0.004000 7.049147 12.877410 28 6 0 0.273121 8.393231 13.154182 29 6 0 0.890750 9.198535 12.191438 30 6 0 1.224880 8.659424 10.958110 31 6 0 -0.076166 8.946297 14.435025 32 1 0 4.250952 5.616879 0.416930 33 1 0 5.997904 8.817134 2.434970 34 1 0 0.823174 6.473130 4.691299 35 1 0 -0.477177 10.450437 4.580994 36 1 0 3.682829 8.380610 6.688900 37 1 0 0.394906 4.755517 9.325787 38 1 0 0.127423 5.474649 11.443561 39 1 0 -0.477855 6.429109 13.629921 40 1 0 1.103636 10.238283 12.413222 41 1 0 1.703034 9.273209 10.204113 42 1 0 5.311353 8.158859 4.820302 43 1 0 5.575024 6.403477 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826981 4.935593 4.195360 0.000000 5 H 3.702350 5.077676 4.277503 0.977930 0.000000 6 N 7.608732 7.037381 3.893118 4.848616 4.157635 7 N 5.593461 5.985597 3.882277 2.771390 1.972512 8 N 5.645823 6.187246 2.863693 2.968455 2.550572 9 N 2.567242 5.636953 5.391018 4.192289 5.145746 10 N 9.353927 11.750851 12.365901 11.736431 12.702749 11 C 6.846061 6.514230 4.327168 4.047522 3.203416 12 C 6.913805 6.813448 2.889806 4.275090 3.806549 13 C 4.691549 6.141769 2.743158 2.421475 2.515029 14 C 3.350695 4.912612 2.963381 1.379663 1.912250 15 C 3.670871 3.696829 2.423448 2.479863 2.918329 16 C 3.527471 2.338213 3.594319 2.807937 3.131738 17 C 4.625892 1.340981 3.982214 4.133979 4.350211 18 C 5.554435 2.408149 3.567968 5.049518 5.307779 19 C 5.756299 3.567239 2.347156 4.837311 5.073406 20 C 5.090953 4.064925 1.349790 3.787361 4.029304 21 C 2.868283 4.861277 3.279029 2.400294 3.206630 22 C 1.743979 4.999830 4.701659 2.897949 3.851568 23 C 1.714468 5.955739 7.082473 4.493492 5.400218 24 C 2.543713 6.140653 6.701865 4.926856 5.886725 25 C 3.989449 7.172399 7.768251 6.382398 7.346026 26 C 4.702339 8.075892 9.103393 7.341864 8.292117 27 C 6.078396 9.161664 10.157024 8.677258 9.634449 28 C 6.764902 9.439057 10.052730 9.151892 10.117765 29 C 6.301485 8.690636 8.869594 8.412636 9.369287 30 C 4.984973 7.538031 7.647059 7.027635 7.982914 31 C 8.198680 10.703660 11.319000 10.583012 11.549214 32 H 7.358404 6.777305 5.287403 4.628120 3.692148 33 H 7.414790 7.303674 2.668086 4.959931 4.646372 34 H 2.935185 2.589151 4.468993 2.439328 2.765481 35 H 6.156493 2.686992 4.499865 6.011493 6.322971 36 H 3.746471 5.605610 3.100954 3.329860 4.066978 37 H 2.445412 6.536587 8.110618 5.261904 6.110525 38 H 4.423785 8.104071 9.429105 7.189777 8.107647 39 H 6.777289 9.939442 11.171138 9.469069 10.413655 40 H 7.129227 9.157509 9.021924 9.036381 9.976013 41 H 4.920210 7.096113 6.724250 6.583797 7.511680 42 H 5.276450 6.509781 2.258744 3.356428 3.550297 43 H 4.720330 6.964687 3.799638 2.590052 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690289 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321339 2.198801 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925932 3.716168 3.271736 3.609198 10.993532 16 C 5.567459 4.213580 4.203587 4.023561 11.138042 17 C 6.151783 5.158399 5.132638 4.816370 11.375250 18 C 6.404292 5.818730 5.492180 5.078652 11.234472 19 C 5.611599 5.280375 4.688488 5.040936 11.465616 20 C 4.706006 4.194276 3.475002 4.543028 11.514171 21 C 5.781613 4.333145 3.758426 2.409431 9.954671 22 C 7.088226 5.394850 5.043146 1.300229 8.874959 23 C 9.193344 7.252290 7.176652 2.307780 7.766708 24 C 9.304813 7.565028 7.249218 1.377645 6.863800 25 C 10.633391 8.977556 8.575960 2.459426 5.388839 26 C 11.809307 10.034612 9.737902 3.740650 4.831591 27 C 13.045130 11.337284 10.973666 4.879267 3.508945 28 C 13.220988 11.686598 11.179084 5.072662 2.596051 29 C 12.191759 10.803101 10.192256 4.226009 3.509945 30 C 10.862981 9.428874 8.851604 2.840320 4.833521 31 C 14.583488 13.095670 12.551863 6.477382 1.157843 32 H 2.150952 2.100884 3.128706 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509826 34 H 5.894297 4.218078 4.477548 4.119743 11.225400 35 H 7.448483 6.903203 6.570963 5.474425 10.937351 36 H 6.026705 4.879632 4.034413 2.564796 9.715328 37 H 10.052088 8.029081 8.068970 3.350892 7.730579 38 H 11.846402 9.943387 9.782241 4.094708 5.635357 39 H 13.955860 12.175950 11.877069 5.844903 3.487276 40 H 12.514663 11.283045 10.572281 4.860807 3.489032 41 H 10.086271 8.803283 8.125970 2.466300 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123979 43 H 4.147420 2.789978 2.085687 5.107586 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516422 0.000000 15 C 4.651660 4.123908 2.679837 1.556810 0.000000 16 C 5.054766 5.058650 3.892842 2.587049 1.483643 17 C 5.768376 5.749555 4.984890 3.820853 2.456185 18 C 6.323596 5.872431 5.296601 4.363462 2.818346 19 C 5.754442 4.920996 4.476763 3.858978 2.417108 20 C 4.815787 3.857221 3.150641 2.663621 1.473780 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879161 2.616940 2.673206 23 C 8.507462 8.404659 6.080719 4.784809 4.870153 24 C 8.802691 8.378489 6.030823 4.829510 4.730003 25 C 10.203438 9.648868 7.307353 6.184193 5.974196 26 C 11.285934 10.868867 8.483724 7.328111 7.195648 27 C 12.579608 12.061607 9.688003 8.579701 8.374961 28 C 12.891497 12.166947 9.866475 8.845751 8.518963 29 C 11.965874 11.099465 8.883862 7.933783 7.525713 30 C 10.599856 9.794757 7.556435 6.562999 6.190475 31 C 14.291727 13.506364 11.228320 10.243970 9.882123 32 H 1.080277 3.135952 4.463152 4.879597 5.419907 33 H 3.151397 1.080334 2.874137 4.065697 4.433467 34 H 5.149543 5.491349 4.171491 2.767694 2.225735 35 H 7.391333 6.921443 6.321635 5.349450 3.795243 36 H 5.952339 4.887295 2.759250 2.183888 2.210242 37 H 9.278937 9.327618 7.024232 5.724510 5.841908 38 H 11.210047 10.980660 8.580040 7.379468 7.366660 39 H 13.431722 13.001130 10.602641 9.474136 9.315741 40 H 12.398645 11.382397 9.272064 8.418288 7.928018 41 H 9.924904 8.984275 6.846230 5.938458 5.481049 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170902 1.093513 2.117904 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363669 1.343708 0.000000 20 C 2.443702 2.736065 2.361430 1.330510 0.000000 21 C 2.636339 3.729878 4.052072 3.624840 2.650158 22 C 3.092660 4.135019 4.649202 4.579710 3.878133 23 C 4.718200 5.569409 6.307017 6.611243 6.137377 24 C 4.833699 5.573204 6.001693 6.182348 5.779598 25 C 6.094672 6.660954 6.900973 7.105821 6.849907 26 C 7.172741 7.728023 8.082133 8.395414 8.157424 27 C 8.381253 8.833832 9.055047 9.369124 9.222062 28 C 8.656476 9.010122 9.005416 9.230138 9.168020 29 C 7.798032 8.124717 7.972119 8.083583 8.035580 30 C 6.483529 6.908636 6.851705 6.937819 6.793238 31 C 10.024060 10.306628 10.218853 10.447929 10.453127 32 H 5.582337 6.220298 6.902682 6.486651 5.656848 33 H 5.540247 6.146019 6.023074 4.903311 3.887676 34 H 1.082935 2.109717 3.401740 3.833869 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385029 4.368153 3.693210 2.727978 37 H 5.536815 6.330121 7.157629 7.569123 7.140506 38 H 7.225926 7.856006 8.393615 8.769939 8.468446 39 H 9.246958 9.701323 9.994775 10.366116 10.219162 40 H 8.292956 8.531394 8.197585 8.227299 8.255079 41 H 5.928138 6.327342 6.119273 6.070601 5.927829 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889197 2.423819 0.000000 24 C 3.613241 2.216717 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400515 31 C 8.830996 7.726967 6.621924 5.705963 4.230996 32 H 6.309963 7.333522 9.053362 9.471161 10.902314 33 H 5.002881 6.454097 8.788198 8.598622 9.772771 34 H 2.964924 3.067702 4.270522 4.687963 6.036504 35 H 4.858428 5.260357 6.671372 6.278325 6.992195 36 H 1.085504 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734309 2.161994 39 H 8.227900 6.868876 5.068889 4.654642 3.406432 40 H 6.951292 6.156309 5.896652 4.634810 3.406416 41 H 4.470465 3.733068 4.038157 2.675450 2.146506 42 H 2.751655 4.143999 6.479121 6.199312 7.343154 43 H 3.081659 4.108572 6.086775 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244605 13.629705 12.757674 11.381154 33 H 11.050502 12.173462 12.159537 11.018945 9.769880 34 H 6.968407 8.247935 8.695386 7.980256 6.649374 35 H 8.122263 8.979042 8.848423 7.833093 6.839030 36 H 6.261116 7.325514 7.309319 6.224358 4.934106 37 H 2.912920 4.246633 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407643 3.874556 40 H 3.873877 3.407773 2.154761 1.084244 2.150546 41 H 3.393634 3.873878 3.394395 2.148218 1.083455 42 H 8.601370 9.716040 9.741266 8.657731 7.390705 43 H 8.486339 9.700916 9.954382 9.052009 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092847 5.545544 6.112545 0.000000 35 H 9.976230 7.940901 7.014255 4.185935 0.000000 36 H 8.628586 6.877396 4.862720 3.975741 5.102264 37 H 6.624867 9.745705 9.765945 4.961057 7.463625 38 H 4.587226 11.773288 11.260083 6.861055 8.498166 39 H 2.673160 14.057186 13.151618 9.032916 9.902230 40 H 2.673733 13.235331 11.204420 8.595530 7.992983 41 H 4.601417 10.754050 8.888954 6.245455 6.144807 42 H 11.049358 5.193823 2.567973 4.796048 6.230223 43 H 11.315227 4.804200 3.524016 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610017 2.252480 0.000000 39 H 8.324507 4.699808 2.461204 0.000000 40 H 6.547599 6.332083 4.958371 4.300148 0.000000 41 H 4.131954 4.784579 4.295095 4.957957 2.484111 42 H 2.488558 7.486894 8.828685 10.682526 8.926439 43 H 3.233016 6.967305 8.513365 10.567598 9.494030 41 42 43 41 H 0.000000 42 H 6.576258 0.000000 43 H 7.116806 1.781174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3266058 0.0637126 0.0617926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2865.3967507167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. 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= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 1469. Error on total polarization charges = 0.00818 SCF Done: E(RM062X) = -1754.21940045 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10496820D+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= 1.48D-12 3.33D-08 XBig12= 6.39D+02 4.90D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 6.55D+00 8.11D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 9.62D-02 1.31D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 3.49D-03 3.19D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 9.58D-05 2.19D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 1.27D-06 2.74D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.45D-08 3.35D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 3.90D-10 3.43D-06. 3 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 5.79D-12 4.15D-07. 1 vectors produced by pass 9 Test12= 1.48D-12 3.33D-08 XBig12= 8.50D-14 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 233.6789 Anisotropy = 166.5098 XX= 312.0149 YX= -12.1069 ZX= 41.5874 XY= 21.2023 YY= 258.8312 ZY= -126.3008 XZ= 56.6741 YZ= -106.3112 ZZ= 130.1906 Eigenvalues: 53.8404 302.5109 344.6855 2 F Isotropic = 308.9141 Anisotropy = 154.2051 XX= 309.8154 YX= 23.8720 ZX= -35.1260 XY= 15.5850 YY= 217.3916 ZY= 24.4174 XZ= -31.6197 YZ= 19.3995 ZZ= 399.5353 Eigenvalues: 209.0229 306.0019 411.7174 3 F Isotropic = 252.0023 Anisotropy = 161.8586 XX= 212.5708 YX= 66.8211 ZX= 17.7657 XY= 7.3681 YY= 255.3911 ZY= 38.2587 XZ= -31.5991 YZ= 130.2557 ZZ= 288.0450 Eigenvalues: 163.0767 233.0222 359.9081 4 O Isotropic = 258.6461 Anisotropy = 35.7499 XX= 281.7284 YX= -0.7808 ZX= -0.4878 XY= -3.2367 YY= 260.3534 ZY= -16.8709 XZ= 8.2379 YZ= -6.1969 ZZ= 233.8564 Eigenvalues: 229.3749 264.0840 282.4794 5 H Isotropic = 24.6332 Anisotropy = 21.8188 XX= 15.8471 YX= 4.2481 ZX= -6.8090 XY= 2.5854 YY= 22.9535 ZY= 7.0991 XZ= -6.4021 YZ= 6.6258 ZZ= 35.0990 Eigenvalues: 11.1563 23.5641 39.1791 6 N Isotropic = -17.7221 Anisotropy = 389.0575 XX= 134.5048 YX= -183.6344 ZX= -10.3699 XY= -183.7412 YY= -74.9223 ZY= -32.8430 XZ= -15.2975 YZ= -59.5575 ZZ= -112.7489 Eigenvalues: -205.0501 -89.7659 241.6496 7 N Isotropic = -42.4568 Anisotropy = 329.4919 XX= 91.8457 YX= -143.5054 ZX= -18.6126 XY= -155.7569 YY= -91.1402 ZY= -91.3035 XZ= -23.3912 YZ= -67.5204 ZZ= -128.0760 Eigenvalues: -234.8554 -69.7195 177.2044 8 N Isotropic = 29.1870 Anisotropy = 164.1063 XX= 115.3797 YX= -42.6315 ZX= -6.5811 XY= -43.7038 YY= 56.5155 ZY= -40.7972 XZ= -9.0174 YZ= -27.9773 ZZ= -84.3343 Eigenvalues: -93.7893 42.7590 138.5911 9 N Isotropic = -95.6668 Anisotropy = 459.7657 XX= 62.0046 YX= -127.4121 ZX= 207.2635 XY= -116.4299 YY= -76.2538 ZY= -23.5865 XZ= 220.5713 YZ= 10.8444 ZZ= -272.7513 Eigenvalues: -384.9460 -112.8981 210.8436 10 N Isotropic = -40.8749 Anisotropy = 418.5207 XX= -166.0055 YX= -29.7511 ZX= -96.9543 XY= -30.2957 YY= -107.6254 ZY= 140.7621 XZ= -97.1270 YZ= 140.9849 ZZ= 151.0063 Eigenvalues: -195.9677 -164.7958 238.1390 11 C Isotropic = 36.6987 Anisotropy = 127.3612 XX= 88.9972 YX= -56.3587 ZX= -16.0795 XY= -60.6764 YY= 16.0729 ZY= -37.8068 XZ= -17.9760 YZ= -38.3038 ZZ= 5.0260 Eigenvalues: -48.6194 37.1093 121.6061 12 C Isotropic = 43.5840 Anisotropy = 122.5569 XX= 88.0329 YX= -64.6158 ZX= 3.7317 XY= -68.7988 YY= 5.7605 ZY= 3.1971 XZ= -2.0057 YZ= -5.6535 ZZ= 36.9587 Eigenvalues: -31.4807 36.9442 125.2886 13 C Isotropic = 139.4414 Anisotropy = 27.3565 XX= 141.1543 YX= -3.8183 ZX= -10.3262 XY= 1.0127 YY= 126.8728 ZY= 6.0814 XZ= -11.0185 YZ= -0.1429 ZZ= 150.2971 Eigenvalues: 126.5018 134.1433 157.6791 14 C Isotropic = 117.2632 Anisotropy = 41.2957 XX= 121.7561 YX= 22.4526 ZX= 6.1149 XY= 13.9130 YY= 130.1672 ZY= -9.8214 XZ= 16.5571 YZ= -1.4889 ZZ= 99.8663 Eigenvalues: 90.5624 116.4335 144.7937 15 C Isotropic = 150.7365 Anisotropy = 68.4751 XX= 145.7300 YX= 33.1784 ZX= -15.7454 XY= 28.6598 YY= 166.6632 ZY= 28.8313 XZ= 33.3290 YZ= 9.3162 ZZ= 139.8164 Eigenvalues: 122.1554 133.6676 196.3866 16 C Isotropic = 62.6245 Anisotropy = 168.4717 XX= 25.4771 YX= -50.4025 ZX= -42.5978 XY= -41.1492 YY= 2.5952 ZY= 22.4103 XZ= -31.3578 YZ= 16.5262 ZZ= 159.8012 Eigenvalues: -33.4611 46.3956 174.9390 17 C Isotropic = 24.2090 Anisotropy = 96.9706 XX= -15.9087 YX= -70.5881 ZX= -19.8894 XY= -69.9851 YY= 4.2785 ZY= -13.7897 XZ= 5.5442 YZ= -20.6315 ZZ= 84.2572 Eigenvalues: -78.5393 62.3103 88.8561 18 C Isotropic = 49.1380 Anisotropy = 158.4928 XX= 46.4523 YX= 4.3815 ZX= 4.7638 XY= 24.7703 YY= -27.3555 ZY= -59.0520 XZ= 14.1564 YZ= -79.4811 ZZ= 128.3173 Eigenvalues: -56.5172 49.1314 154.7999 19 C Isotropic = -10.7634 Anisotropy = 126.9648 XX= -94.3833 YX= 20.9169 ZX= 85.8448 XY= 5.0959 YY= -11.4196 ZY= -30.7884 XZ= -94.3391 YZ= 22.0854 ZZ= 73.5128 Eigenvalues: -96.4483 -9.7215 73.8798 20 C Isotropic = 24.9730 Anisotropy = 102.5734 XX= 11.3630 YX= -43.1394 ZX= 5.1887 XY= -47.3836 YY= 24.8002 ZY= 47.1615 XZ= 78.9780 YZ= 75.1368 ZZ= 38.7558 Eigenvalues: -74.3284 55.8920 93.3553 21 C Isotropic = 145.4191 Anisotropy = 25.4897 XX= 157.5375 YX= 7.4406 ZX= -13.2034 XY= 3.4064 YY= 147.4646 ZY= -16.4949 XZ= 4.0290 YZ= -4.2326 ZZ= 131.2551 Eigenvalues: 126.1004 147.7447 162.4122 22 C Isotropic = 17.8540 Anisotropy = 133.6942 XX= 57.7462 YX= -60.3089 ZX= 47.4047 XY= -40.7893 YY= 5.9012 ZY= -10.4794 XZ= 68.2979 YZ= 30.9820 ZZ= -10.0855 Eigenvalues: -62.8558 9.4343 106.9834 23 C Isotropic = 62.1880 Anisotropy = 140.3394 XX= 97.1278 YX= -68.5530 ZX= 57.9320 XY= -62.8081 YY= 42.6252 ZY= 23.3254 XZ= 52.3545 YZ= 5.2557 ZZ= 46.8110 Eigenvalues: -28.3395 59.1559 155.7475 24 C Isotropic = 36.6398 Anisotropy = 108.2381 XX= 66.3524 YX= -31.3665 ZX= 60.1333 XY= -36.8358 YY= 46.3489 ZY= 17.8666 XZ= 46.6998 YZ= -10.9011 ZZ= -2.7818 Eigenvalues: -36.7057 37.8266 108.7986 25 C Isotropic = 46.1345 Anisotropy = 201.3620 XX= 145.4991 YX= -27.1392 ZX= 67.7846 XY= -31.8754 YY= 15.6609 ZY= -42.2823 XZ= 69.1119 YZ= -38.0043 ZZ= -22.7564 Eigenvalues: -58.7450 16.7728 180.3759 26 C Isotropic = 59.7824 Anisotropy = 188.0895 XX= 156.6016 YX= -49.3912 ZX= 37.2686 XY= -50.9912 YY= -32.5068 ZY= -22.8956 XZ= 45.5744 YZ= -21.8539 ZZ= 55.2524 Eigenvalues: -46.4901 40.6619 185.1754 27 C Isotropic = 51.1486 Anisotropy = 200.5221 XX= 138.0176 YX= -60.7866 ZX= 74.7161 XY= -56.4398 YY= 8.4315 ZY= 15.9663 XZ= 78.5268 YZ= 28.9396 ZZ= 6.9966 Eigenvalues: -61.1634 29.7792 184.8300 28 C Isotropic = 72.1066 Anisotropy = 154.9816 XX= 148.8118 YX= -13.8287 ZX= 56.7380 XY= -13.3217 YY= 65.1101 ZY= -46.8654 XZ= 55.2313 YZ= -47.2150 ZZ= 2.3980 Eigenvalues: -33.5991 74.4913 175.4277 29 C Isotropic = 50.2275 Anisotropy = 201.1116 XX= 150.5346 YX= -50.7210 ZX= 47.8986 XY= -56.4865 YY= -45.2320 ZY= -24.4206 XZ= 44.3884 YZ= -38.4411 ZZ= 45.3799 Eigenvalues: -62.7150 29.0956 184.3019 30 C Isotropic = 57.5039 Anisotropy = 194.8012 XX= 143.4841 YX= -54.7163 ZX= 70.4813 XY= -58.4524 YY= 9.5102 ZY= 17.5116 XZ= 71.7430 YZ= 17.2530 ZZ= 19.5173 Eigenvalues: -45.9161 31.0564 187.3713 31 C Isotropic = 72.6142 Anisotropy = 340.2870 XX= -26.3168 YX= -26.8484 ZX= -77.3150 XY= -26.9811 YY= 15.3852 ZY= 115.1248 XZ= -77.1379 YZ= 115.1573 ZZ= 228.7743 Eigenvalues: -49.2764 -32.3531 299.4723 32 H Isotropic = 23.3807 Anisotropy = 4.4999 XX= 21.2302 YX= 1.2234 ZX= -0.8629 XY= 1.1261 YY= 22.7813 ZY= 0.0237 XZ= -1.3866 YZ= 0.2464 ZZ= 26.1306 Eigenvalues: 20.4020 23.3594 26.3806 33 H Isotropic = 23.1416 Anisotropy = 7.0158 XX= 22.4328 YX= 1.6569 ZX= -3.3016 XY= 1.7278 YY= 22.2041 ZY= -2.2604 XZ= -2.9759 YZ= -0.7104 ZZ= 24.7877 Eigenvalues: 20.0543 21.5516 27.8188 34 H Isotropic = 24.7684 Anisotropy = 9.1736 XX= 28.4280 YX= -1.2550 ZX= 3.4129 XY= -0.4058 YY= 20.8567 ZY= -1.1753 XZ= 3.6814 YZ= -1.8000 ZZ= 25.0205 Eigenvalues: 20.3643 23.0568 30.8841 35 H Isotropic = 24.6288 Anisotropy = 2.7743 XX= 24.8466 YX= -1.9782 ZX= 0.7215 XY= 2.1278 YY= 25.8395 ZY= -1.0116 XZ= -1.9733 YZ= -1.7098 ZZ= 23.2003 Eigenvalues: 22.4957 24.9124 26.4783 36 H Isotropic = 27.8105 Anisotropy = 10.7691 XX= 25.4606 YX= 6.5679 ZX= 1.2414 XY= 4.9416 YY= 27.3271 ZY= 4.8756 XZ= 0.6790 YZ= 2.4014 ZZ= 30.6437 Eigenvalues: 20.2824 28.1592 34.9899 37 H Isotropic = 23.3544 Anisotropy = 7.3734 XX= 19.8708 YX= 1.1693 ZX= -2.5835 XY= 1.4824 YY= 22.8584 ZY= 0.5451 XZ= -2.6473 YZ= 1.8715 ZZ= 27.3340 Eigenvalues: 18.4379 23.3552 28.2700 38 H Isotropic = 23.0532 Anisotropy = 10.1478 XX= 19.0472 YX= 0.9118 ZX= -3.1302 XY= 1.3797 YY= 21.5043 ZY= 0.5653 XZ= -4.0876 YZ= 0.3886 ZZ= 28.6082 Eigenvalues: 17.4590 21.8822 29.8184 39 H Isotropic = 23.2645 Anisotropy = 7.1062 XX= 20.0054 YX= 0.6886 ZX= -1.0637 XY= 0.7782 YY= 25.5989 ZY= 2.7348 XZ= -0.8390 YZ= 3.3190 ZZ= 24.1891 Eigenvalues: 19.4006 22.3908 28.0020 40 H Isotropic = 23.3304 Anisotropy = 7.7145 XX= 21.1012 YX= 1.1846 ZX= -3.0268 XY= 0.8216 YY= 21.8472 ZY= -0.2171 XZ= -3.1239 YZ= -0.9044 ZZ= 27.0427 Eigenvalues: 19.5690 21.9488 28.4734 41 H Isotropic = 22.6699 Anisotropy = 10.1573 XX= 17.8765 YX= 0.4301 ZX= -3.0068 XY= 0.7848 YY= 24.3473 ZY= 4.5574 XZ= -2.4533 YZ= 3.5377 ZZ= 25.7861 Eigenvalues: 16.5338 22.0346 29.4415 42 H Isotropic = 26.9838 Anisotropy = 6.2792 XX= 27.3309 YX= 2.7776 ZX= -1.1204 XY= 4.3243 YY= 27.8818 ZY= -0.1819 XZ= -0.0621 YZ= 0.9936 ZZ= 25.7388 Eigenvalues: 23.7866 25.9949 31.1700 43 H Isotropic = 26.9250 Anisotropy = 6.8843 XX= 29.2006 YX= -3.2261 ZX= 2.1126 XY= -1.6021 YY= 24.2191 ZY= -2.4560 XZ= 1.1173 YZ= -1.7861 ZZ= 27.3552 Eigenvalues: 22.7650 26.4954 31.5145 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 -- -89.97341 -25.28421 -25.27284 -19.67423 -14.86958 Alpha occ. eigenvalues -- -14.80939 -14.77886 -14.77174 -14.76625 -10.66345 Alpha occ. eigenvalues -- -10.66039 -10.64916 -10.64038 -10.63090 -10.62334 Alpha occ. eigenvalues -- -10.61249 -10.61178 -10.60834 -10.60242 -10.60074 Alpha occ. eigenvalues -- -10.59820 -10.59312 -10.58989 -10.58647 -10.57971 Alpha occ. eigenvalues -- -10.57860 -10.57774 -10.57252 -10.56790 -10.54748 Alpha occ. eigenvalues -- -8.31881 -6.23848 -6.23619 -6.23434 -1.38050 Alpha occ. eigenvalues -- -1.37237 -1.22035 -1.19361 -1.09498 -1.03029 Alpha occ. eigenvalues -- -1.02279 -1.01431 -0.98573 -0.96595 -0.95215 Alpha occ. eigenvalues -- -0.90954 -0.90588 -0.86544 -0.86266 -0.85542 Alpha occ. eigenvalues -- -0.84655 -0.81446 -0.74999 -0.73446 -0.72967 Alpha occ. eigenvalues -- -0.71656 -0.70998 -0.70752 -0.69605 -0.66441 Alpha occ. eigenvalues -- -0.65152 -0.64162 -0.63986 -0.63635 -0.61903 Alpha occ. eigenvalues -- -0.61529 -0.59841 -0.59538 -0.57741 -0.57049 Alpha occ. eigenvalues -- -0.56842 -0.56377 -0.55051 -0.54037 -0.53674 Alpha occ. eigenvalues -- -0.53245 -0.52305 -0.51463 -0.50995 -0.50934 Alpha occ. eigenvalues -- -0.50535 -0.49312 -0.49244 -0.47895 -0.47840 Alpha occ. eigenvalues -- -0.47336 -0.46389 -0.45408 -0.44770 -0.44476 Alpha occ. eigenvalues -- -0.44150 -0.43136 -0.42189 -0.42092 -0.40282 Alpha occ. eigenvalues -- -0.40094 -0.39283 -0.36761 -0.36474 -0.35856 Alpha occ. eigenvalues -- -0.35653 -0.34784 -0.34101 -0.33355 -0.32684 Alpha occ. eigenvalues -- -0.30894 -0.28597 -0.26910 Alpha virt. eigenvalues -- -0.06672 -0.03406 0.00065 0.01826 0.03551 Alpha virt. eigenvalues -- 0.04745 0.06378 0.07808 0.08010 0.08611 Alpha virt. eigenvalues -- 0.09498 0.11172 0.12643 0.14057 0.14786 Alpha virt. eigenvalues -- 0.15222 0.15584 0.16540 0.17311 0.17682 Alpha virt. eigenvalues -- 0.18050 0.18925 0.19271 0.20163 0.20495 Alpha virt. eigenvalues -- 0.20581 0.21578 0.22265 0.23007 0.23279 Alpha virt. eigenvalues -- 0.24009 0.24356 0.24778 0.25538 0.27105 Alpha virt. eigenvalues -- 0.27729 0.28441 0.29075 0.29302 0.29606 Alpha virt. eigenvalues -- 0.31111 0.32012 0.33319 0.34186 0.34308 Alpha virt. eigenvalues -- 0.36087 0.36607 0.36926 0.38819 0.39460 Alpha virt. eigenvalues -- 0.39987 0.40748 0.42054 0.43403 0.44117 Alpha virt. eigenvalues -- 0.44922 0.46876 0.47588 0.49702 0.51039 Alpha virt. eigenvalues -- 0.51640 0.52638 0.53793 0.54060 0.54201 Alpha virt. eigenvalues -- 0.55063 0.55710 0.55998 0.56695 0.57190 Alpha virt. eigenvalues -- 0.57932 0.58064 0.58524 0.59062 0.59309 Alpha virt. eigenvalues -- 0.60013 0.60340 0.60682 0.61536 0.61911 Alpha virt. eigenvalues -- 0.62381 0.62664 0.63162 0.63655 0.64054 Alpha virt. eigenvalues -- 0.64620 0.64722 0.64893 0.66392 0.66659 Alpha virt. eigenvalues -- 0.67626 0.67937 0.69390 0.69554 0.70034 Alpha virt. eigenvalues -- 0.70274 0.70582 0.71120 0.71722 0.72428 Alpha virt. eigenvalues -- 0.72842 0.73663 0.74705 0.75257 0.75538 Alpha virt. eigenvalues -- 0.76879 0.77465 0.78335 0.78769 0.80157 Alpha virt. eigenvalues -- 0.80654 0.81071 0.82044 0.82419 0.82779 Alpha virt. eigenvalues -- 0.83357 0.83979 0.84259 0.84580 0.86533 Alpha virt. eigenvalues -- 0.86986 0.87227 0.87470 0.88153 0.88767 Alpha virt. eigenvalues -- 0.89051 0.89226 0.89899 0.90261 0.90754 Alpha virt. eigenvalues -- 0.91019 0.91602 0.92054 0.92818 0.93310 Alpha virt. eigenvalues -- 0.94038 0.95264 0.95401 0.95939 0.97295 Alpha virt. eigenvalues -- 0.97799 0.97965 0.98953 1.00188 1.01157 Alpha virt. eigenvalues -- 1.02185 1.02954 1.03750 1.04402 1.04917 Alpha virt. eigenvalues -- 1.05565 1.06891 1.07383 1.08490 1.09124 Alpha virt. eigenvalues -- 1.11480 1.13688 1.14550 1.15287 1.15598 Alpha virt. eigenvalues -- 1.18025 1.18730 1.18891 1.20792 1.21911 Alpha virt. eigenvalues -- 1.23363 1.23948 1.25239 1.26524 1.27537 Alpha virt. eigenvalues -- 1.28400 1.29047 1.29594 1.29902 1.32045 Alpha virt. eigenvalues -- 1.33063 1.34281 1.35972 1.36825 1.37251 Alpha virt. eigenvalues -- 1.38307 1.38869 1.39611 1.40074 1.41045 Alpha virt. eigenvalues -- 1.42205 1.42889 1.43447 1.43702 1.44120 Alpha virt. eigenvalues -- 1.44482 1.45440 1.46764 1.47373 1.48052 Alpha virt. eigenvalues -- 1.48544 1.49254 1.49621 1.51244 1.52544 Alpha virt. eigenvalues -- 1.52643 1.53931 1.55613 1.56708 1.56839 Alpha virt. eigenvalues -- 1.57214 1.57410 1.58079 1.58749 1.60258 Alpha virt. eigenvalues -- 1.62646 1.65234 1.66520 1.68962 1.69677 Alpha virt. eigenvalues -- 1.70296 1.70939 1.71738 1.74953 1.75771 Alpha virt. eigenvalues -- 1.76378 1.77437 1.78871 1.79732 1.81519 Alpha virt. eigenvalues -- 1.82003 1.82572 1.84184 1.84652 1.84774 Alpha virt. eigenvalues -- 1.85919 1.86009 1.86769 1.87339 1.89218 Alpha virt. eigenvalues -- 1.90502 1.91085 1.91448 1.92014 1.93483 Alpha virt. eigenvalues -- 1.94014 1.95768 1.95877 1.96741 1.97090 Alpha virt. eigenvalues -- 1.98103 1.98201 1.98763 1.99969 2.00738 Alpha virt. eigenvalues -- 2.01002 2.01343 2.01727 2.02237 2.03578 Alpha virt. eigenvalues -- 2.04598 2.05118 2.05452 2.06003 2.07124 Alpha virt. eigenvalues -- 2.08054 2.09247 2.10103 2.10660 2.11905 Alpha virt. eigenvalues -- 2.13177 2.14458 2.14871 2.15563 2.15720 Alpha virt. eigenvalues -- 2.18137 2.18861 2.19328 2.20868 2.21950 Alpha virt. eigenvalues -- 2.22590 2.23220 2.24099 2.26366 2.27156 Alpha virt. eigenvalues -- 2.28343 2.29482 2.30600 2.30719 2.31387 Alpha virt. eigenvalues -- 2.32099 2.32649 2.33389 2.33649 2.35268 Alpha virt. eigenvalues -- 2.37100 2.38098 2.39036 2.40291 2.40975 Alpha virt. eigenvalues -- 2.41786 2.41911 2.42673 2.43450 2.44060 Alpha virt. eigenvalues -- 2.45067 2.46562 2.47217 2.47502 2.49229 Alpha virt. eigenvalues -- 2.49963 2.50762 2.51265 2.51795 2.52392 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37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000198 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004637 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004784 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000178 -0.000000 -0.000000 -0.000000 0.000000 0.000065 42 H 0.000000 0.000004 0.001210 -0.000010 0.000000 0.001436 43 H -0.000000 -0.000001 0.000001 -0.000008 -0.000000 0.000559 37 38 39 40 41 42 1 S -0.027918 0.000018 -0.000000 -0.000000 0.000093 -0.000008 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.007319 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002759 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000076 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000250 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003529 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035859 9 N 0.004111 0.000021 0.000001 -0.000003 0.014588 -0.000004 10 N 0.000000 -0.000000 0.000553 0.000539 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001777 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.385762 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027059 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001277 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000205 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000125 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000208 21 C -0.000066 0.000000 0.000000 -0.000000 -0.000030 0.001000 22 C 0.002034 -0.000002 -0.000000 0.000000 -0.000284 0.000284 23 C 0.361373 0.004773 0.000005 0.000001 0.000596 -0.000000 24 C -0.003993 -0.010769 -0.000166 -0.000162 -0.010732 0.000000 25 C -0.006093 -0.034511 0.002532 0.002695 -0.038613 0.000000 26 C 0.002632 0.372469 -0.026184 0.000534 0.004283 -0.000000 27 C 0.000124 -0.030296 0.378903 0.003695 0.000507 -0.000000 28 C -0.000000 0.003344 -0.039289 -0.040209 0.003447 0.000000 29 C 0.000003 0.000557 0.003630 0.379544 -0.033098 -0.000000 30 C -0.000200 0.004428 0.000581 -0.026274 0.377939 -0.000000 31 C 0.000000 -0.000198 -0.004637 -0.004784 -0.000178 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001210 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000065 0.001436 37 H 0.468345 0.001690 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001690 0.542434 -0.004029 0.000015 -0.000127 0.000000 39 H -0.000000 -0.004029 0.518939 -0.000126 0.000014 0.000000 40 H 0.000000 0.000015 -0.000126 0.519644 -0.003940 -0.000000 41 H -0.000008 -0.000127 0.000014 -0.003940 0.520974 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.498641 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018884 43 1 S 0.000048 2 F -0.000000 3 F 0.000302 4 O 0.000013 5 H 0.000123 6 N -0.000140 7 N 0.000266 8 N -0.042104 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.000874 13 C 0.387467 14 C -0.041059 15 C 0.005603 16 C -0.000081 17 C -0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000057 21 C -0.003525 22 C -0.000066 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H 0.000001 34 H -0.000008 35 H -0.000000 36 H 0.000559 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018884 43 H 0.511531 Mulliken charges: 1 1 S 0.340690 2 F -0.299378 3 F -0.290397 4 O -0.587266 5 H 0.379252 6 N -0.516272 7 N -0.337257 8 N -0.283628 9 N -0.501131 10 N -0.507972 11 C 0.222040 12 C 0.285387 13 C -0.093453 14 C 0.296348 15 C -0.131510 16 C -0.135974 17 C 0.324756 18 C -0.174258 19 C -0.119332 20 C 0.334360 21 C -0.156433 22 C 0.087241 23 C -0.391121 24 C 0.250303 25 C 0.065941 26 C -0.153497 27 C -0.111956 28 C 0.043522 29 C -0.106140 30 C -0.145957 31 C 0.255930 32 H 0.175400 33 H 0.197318 34 H 0.172626 35 H 0.173860 36 H 0.205032 37 H 0.197969 38 H 0.150184 39 H 0.169273 40 H 0.168832 41 H 0.164503 42 H 0.183293 43 H 0.198874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340690 2 F -0.299378 3 F -0.290397 4 O -0.208014 6 N -0.516272 7 N -0.337257 8 N -0.283628 9 N -0.501131 10 N -0.507972 11 C 0.397440 12 C 0.482705 13 C 0.288714 14 C 0.296348 15 C -0.131510 16 C 0.036652 17 C 0.324756 18 C -0.000398 19 C -0.119332 20 C 0.334360 21 C 0.048599 22 C 0.087241 23 C -0.193152 24 C 0.250303 25 C 0.065941 26 C -0.003313 27 C 0.057317 28 C 0.043522 29 C 0.062692 30 C 0.018546 31 C 0.255930 Electronic spatial extent (au): = 99974.7357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0022 Y= -4.5660 Z= -2.7312 Tot= 6.1091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.4426 YY= -241.4181 ZZ= -292.9274 XY= 24.1849 XZ= 30.2584 YZ= -67.1100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.4867 YY= -10.4887 ZZ= -61.9980 XY= 24.1849 XZ= 30.2584 YZ= -67.1100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -956.8991 YYY= -4732.6374 ZZZ= -6204.4527 XYY= -174.3225 XXY= -1180.9444 XXZ= -1077.6881 XZZ= -149.8283 YZZ= -2891.6528 YYZ= -2054.3369 XYZ= 285.8450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7384.7467 YYYY= -70401.9168 ZZZZ= -115323.0649 XXXY= -6803.5991 XXXZ= -3871.0920 YYYX= -6548.8811 YYYZ= -36904.9526 ZZZX= -2663.3556 ZZZY= -57560.6845 XXYY= -10513.8675 XXZZ= -12171.9119 YYZZ= -38571.4972 XXYZ= -8141.4224 YYXZ= 952.6723 ZZXY= -306.0443 N-N= 2.865396750717D+03 E-N=-9.836443890085D+03 KE= 1.742177247257D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\30-Jun-2023\0\\# M062X/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=chloroform)\\isavuconazole_2113413_M06L_chloroform_NMR\\0,1\S,0 ,1.602491,5.320578,7.275791\F,0,-1.119153,7.952038,3.828802\F,0,3.8848 56,9.618822,3.85307\O,0,3.103388,5.632188,4.900495\H,0,3.261707,5.3884 8,3.966745\N,0,5.2844,7.42398,0.958193\N,0,4.383082,6.024215,2.473707\ N,0,4.961326,7.076815,3.091394\N,0,2.044156,7.54616,8.47681\N,0,-0.357 437,9.391266,15.466281\C,0,4.599621,6.279319,1.195776\C,0,5.489949,7.9 00228,2.17346\C,0,4.931846,7.178736,4.542062\C,0,3.527089,6.935595,5.0 58856\C,0,2.413295,8.014039,4.917156\C,0,1.054577,7.524849,4.576897\C, 0,0.11075,8.382448,4.14553\C,0,0.345738,9.813702,4.261797\C,0,1.634885 ,10.188164,4.203246\C,0,2.660069,9.35369,4.354603\C,0,3.056713,7.58822 5,6.290874\C,0,2.273421,6.928337,7.35595\C,0,0.972434,5.537702,8.85543 8\C,0,1.307095,6.77067,9.344716\C,0,0.94917,7.317501,10.667129\C,0,0.3 35742,6.520325,11.642477\C,0,-0.004,7.049147,12.87741\C,0,0.273121,8.3 93231,13.154182\C,0,0.89075,9.198535,12.191438\C,0,1.22488,8.659424,10 .95811\C,0,-0.076166,8.946297,14.435025\H,0,4.250952,5.616879,0.41693\ H,0,5.997904,8.817134,2.43497\H,0,0.823174,6.47313,4.691299\H,0,-0.477 177,10.450437,4.580994\H,0,3.682829,8.38061,6.6889\H,0,0.394906,4.7555 17,9.325787\H,0,0.127423,5.474649,11.443561\H,0,-0.477855,6.429109,13. 629921\H,0,1.103636,10.238283,12.413222\H,0,1.703034,9.273209,10.20411 3\H,0,5.311353,8.158859,4.820302\H,0,5.575024,6.403477,4.967582\\Versi on=ES64L-G16RevA.03\HF=-1754.2194005\RMSD=6.513e-09\Dipole=1.1811492,- 1.7964049,-1.0745535\Quadrupole=53.8921156,-7.7981122,-46.0940035,17.9 808463,22.4963795,-49.8946615\PG=C01 [X(C21H13F2N5O1S1)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 31 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 7.4 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:05:28 2023.