Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_chloroform_NMR.com Output=isavuconazole_2113413_CAM_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1980.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= 1982. 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 ---------------------------------------------------------------------- # 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; ---------------------------------------- isavuconazole_2113413_CAM_chloroform_NMR ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.7048 5.28771 7.30359 F -1.13324 7.89097 3.76615 F 3.82259 9.71566 3.91958 O 3.13677 5.68279 4.87709 H 3.38385 5.42999 3.96154 N 5.34424 7.38367 0.97604 N 4.51933 5.98726 2.53266 N 5.00589 7.10893 3.11684 N 2.01013 7.54971 8.46948 N -0.42263 9.36253 15.45027 C 4.74245 6.20294 1.25043 C 5.48771 7.92707 2.17092 C 4.92893 7.26956 4.55936 C 3.52246 6.99563 5.05491 C 2.37602 8.04801 4.91173 C 1.03759 7.52582 4.55143 C 0.08157 8.35659 4.10236 C 0.2748 9.78848 4.20792 C 1.55089 10.21599 4.18696 C 2.58596 9.40062 4.37245 C 3.02514 7.62423 6.28646 C 2.27531 6.93501 7.35641 C 1.06698 5.4902 8.88309 C 1.32229 6.7465 9.35221 C 0.93992 7.29274 10.66743 C 0.25716 6.51738 11.6111 C -0.09546 7.04455 12.84048 C 0.233 8.36827 13.14886 C 0.9152 9.15263 12.21518 C 1.26284 8.61512 10.98775 C -0.12988 8.91874 14.42228 H 4.46122 5.48368 0.49469 H 5.92148 8.8905 2.39395 H 0.83343 6.47013 4.66599 H -0.58071 10.40673 4.47338 H 3.62862 8.43019 6.69021 H 0.5505 4.67766 9.3713 H -0.00416 5.48912 11.38981 H -0.62418 6.43605 13.56486 H 1.16952 10.17869 12.45461 H 1.79109 9.21622 10.25867 H 5.26484 8.27144 4.80724 H 5.59074 6.54032 5.03338 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287710 7.303587 2 9 0 -1.133238 7.890965 3.766148 3 9 0 3.822591 9.715659 3.919578 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961537 6 7 0 5.344239 7.383670 0.976039 7 7 0 4.519325 5.987257 2.532657 8 7 0 5.005887 7.108929 3.116842 9 7 0 2.010134 7.549707 8.469476 10 7 0 -0.422625 9.362527 15.450266 11 6 0 4.742445 6.202938 1.250427 12 6 0 5.487708 7.927065 2.170916 13 6 0 4.928925 7.269556 4.559359 14 6 0 3.522458 6.995626 5.054910 15 6 0 2.376018 8.048012 4.911733 16 6 0 1.037594 7.525821 4.551429 17 6 0 0.081570 8.356590 4.102359 18 6 0 0.274796 9.788481 4.207922 19 6 0 1.550890 10.215992 4.186962 20 6 0 2.585958 9.400616 4.372447 21 6 0 3.025142 7.624233 6.286463 22 6 0 2.275309 6.935005 7.356406 23 6 0 1.066982 5.490196 8.883087 24 6 0 1.322294 6.746502 9.352207 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257162 6.517382 11.611095 27 6 0 -0.095458 7.044545 12.840478 28 6 0 0.233003 8.368268 13.148858 29 6 0 0.915200 9.152632 12.215185 30 6 0 1.262839 8.615124 10.987752 31 6 0 -0.129879 8.918744 14.422282 32 1 0 4.461217 5.483680 0.494689 33 1 0 5.921477 8.890501 2.393952 34 1 0 0.833430 6.470126 4.665989 35 1 0 -0.580712 10.406729 4.473380 36 1 0 3.628624 8.430189 6.690205 37 1 0 0.550495 4.677662 9.371305 38 1 0 -0.004156 5.489124 11.389805 39 1 0 -0.624175 6.436050 13.564857 40 1 0 1.169523 10.178686 12.454614 41 1 0 1.791093 9.216217 10.258665 42 1 0 5.264837 8.271440 4.807236 43 1 0 5.590743 6.540318 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845085 4.933877 4.201331 0.000000 5 H 3.742825 5.147682 4.308268 0.981423 0.000000 6 N 7.594499 7.071051 4.051914 4.794173 4.071016 7 N 5.583250 6.090737 4.038560 2.738708 1.908283 8 N 5.634078 6.222703 2.973149 2.936995 2.482607 9 N 2.563036 5.667322 5.355177 4.202370 5.167377 10 N 9.354061 11.797842 12.292409 11.747416 12.725759 11 C 6.834154 6.610744 4.506629 4.000178 3.129431 12 C 6.900789 6.810506 3.004913 4.229308 3.723964 13 C 4.674770 6.145336 2.759840 2.414663 2.475608 14 C 3.358184 4.913048 2.962708 1.379821 1.914648 15 C 3.713592 3.694849 2.420329 2.484793 2.961859 16 C 3.609526 2.337201 3.598727 2.812352 3.200839 17 C 4.722369 1.343727 3.984434 4.133233 4.414729 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833096 3.575944 2.341464 4.851923 5.129944 20 C 5.126794 4.059441 1.354106 3.792130 4.070787 21 C 2.870049 4.869831 3.257627 2.401663 3.216929 22 C 1.744090 5.042024 4.683792 2.908119 3.875442 23 C 1.715411 6.065288 7.077029 4.513217 5.439959 24 C 2.543861 6.208340 6.676888 4.944742 5.919673 25 C 3.990066 7.230736 7.727475 6.398916 7.376423 26 C 4.707694 8.084747 9.060943 7.371262 8.335126 27 C 6.081494 9.172616 10.102891 8.701564 9.672019 28 C 6.769285 9.493665 9.994009 9.168740 10.147322 29 C 6.299594 8.784881 8.808349 8.415628 9.384826 30 C 4.983983 7.643112 7.597539 7.032096 8.000714 31 C 8.199163 10.752500 11.250062 10.594955 11.573454 32 H 7.348287 6.913421 5.481547 4.582493 3.630790 33 H 7.407089 7.256101 2.722819 4.920362 4.568586 34 H 3.018993 2.587717 4.475008 2.443320 2.843020 35 H 6.279968 2.671054 4.491475 6.024797 6.383385 36 H 3.735305 5.613929 3.060462 3.328287 4.062845 37 H 2.445412 6.676680 8.112296 5.281768 6.153007 38 H 4.433766 8.072411 9.397440 7.233145 8.164633 39 H 6.778372 9.919205 11.115798 9.496810 10.454672 40 H 7.123289 9.275010 8.949861 9.027845 9.979262 41 H 4.916615 7.242982 6.675361 6.577027 7.518389 42 H 5.273354 6.493380 2.225709 3.351813 3.511002 43 H 4.671554 6.974384 3.801276 2.604184 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355051 0.000000 9 N 8.203379 6.631976 6.149757 0.000000 10 N 15.705917 14.236571 13.662386 7.611574 0.000000 11 C 1.353356 1.319248 2.091346 7.835431 15.436851 12 C 1.320452 2.198062 1.340251 7.204705 14.605948 13 C 3.609112 2.433019 1.453472 4.887417 12.313873 14 C 4.484044 2.893495 2.443257 3.775366 11.367908 15 C 4.974070 3.807949 3.319597 3.611054 10.982761 16 C 5.599180 4.308720 4.240187 4.037016 11.148559 17 C 6.198075 5.269855 5.174630 4.841707 11.403557 18 C 6.475140 5.939010 5.545600 5.117065 11.272007 19 C 5.720277 5.424991 4.768228 5.065561 11.466699 20 C 4.817860 4.332869 3.561521 4.532448 11.479159 21 C 5.799714 4.359281 3.772981 2.408597 9.944046 22 C 7.094273 5.403923 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458130 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218837 3.507076 30 C 10.881576 9.433929 8.844787 2.834656 4.828398 31 C 14.598763 13.098546 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227088 2.129524 7.349036 14.523697 34 H 5.898957 4.286034 4.496368 4.125123 11.235848 35 H 7.515007 7.022002 6.627652 5.553723 11.027573 36 H 6.057246 4.903720 4.051112 2.561360 9.696419 37 H 10.039071 8.014597 8.054805 3.345517 7.736193 38 H 11.859222 9.957866 9.806437 4.102644 5.627229 39 H 13.964179 12.180577 11.887446 5.843178 3.487070 40 H 12.529886 11.279826 10.551544 4.847626 3.489267 41 H 10.106939 8.806851 8.110561 2.454879 5.645766 42 H 3.933511 3.308624 2.067829 4.952372 12.116591 43 H 4.151385 2.776223 2.082902 5.064228 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516166 0.000000 15 C 4.733861 4.148412 2.692117 1.562799 0.000000 16 C 5.135422 5.062742 3.899768 2.590202 1.481176 17 C 5.873286 5.756847 4.988722 3.820901 2.452509 18 C 6.446920 5.898196 5.303716 4.366318 2.817750 19 C 5.908795 4.980177 4.497920 3.874425 2.430281 20 C 4.962115 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594817 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618385 2.688002 23 C 8.501443 8.398475 6.064268 4.790681 4.901801 24 C 8.810887 8.385424 6.021027 4.834206 4.745743 25 C 10.214051 9.657926 7.295290 6.185320 5.980040 26 C 11.294250 10.884062 8.492239 7.339921 7.191233 27 C 12.587410 12.074359 9.688756 8.585265 8.365413 28 C 12.907222 12.178744 9.850804 8.844018 8.517353 29 C 11.982254 11.103926 8.846900 7.919596 7.529581 30 C 10.617994 9.800997 7.521634 6.551890 6.203127 31 C 14.304297 13.514314 11.206631 10.236484 9.873613 32 H 1.080537 3.135849 4.464263 4.895188 5.516714 33 H 3.149724 1.079866 2.881251 4.052967 4.429367 34 H 5.197870 5.478172 4.174151 2.767360 2.220291 35 H 7.509679 6.948079 6.340769 5.367477 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265396 9.315594 7.003098 5.730339 5.880440 38 H 11.218143 11.004183 8.611633 7.405231 7.360608 39 H 13.435034 13.015381 10.612759 9.482979 9.299255 40 H 12.413950 11.378531 9.215812 8.391889 7.930350 41 H 9.946792 8.985464 6.790992 5.916732 5.504228 42 H 4.147588 2.668042 1.085381 2.173690 2.899330 43 H 3.891548 3.182352 1.092925 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762848 2.371378 1.345965 0.000000 20 C 2.438098 2.726701 2.349250 1.330642 0.000000 21 C 2.640147 3.737817 4.070467 3.646716 2.647995 22 C 3.122323 4.173993 4.696523 4.618986 3.883266 23 C 4.786219 5.660619 6.399998 6.679888 6.159914 24 C 4.871946 5.629626 6.067500 6.226506 5.782662 25 C 6.121220 6.705870 6.956749 7.135487 6.839548 26 C 7.173905 7.732699 8.093662 8.394713 8.132303 27 C 8.379962 8.837846 9.065721 9.362258 9.189593 28 C 8.675994 9.047774 9.053126 9.244809 9.144809 29 C 7.835474 8.194301 8.057958 8.123251 8.022560 30 C 6.531736 6.990771 6.951193 6.992603 6.791900 31 C 10.036781 10.337385 10.259306 10.453211 10.421476 32 H 5.687589 6.360047 7.060137 6.670657 5.822026 33 H 5.510841 6.108046 5.998488 4.906510 3.911566 34 H 1.081341 2.107539 3.396083 3.843921 3.427141 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388035 3.711104 2.720456 37 H 5.619651 6.443306 7.270282 7.651882 7.172028 38 H 7.210878 7.831767 8.375066 8.754564 8.441077 39 H 9.229895 9.681189 9.979939 10.342330 10.178114 40 H 8.337591 8.617647 8.304259 8.276527 8.242154 41 H 5.999812 6.446823 6.264035 6.158151 5.942506 42 H 4.300113 5.231669 5.249867 4.237856 2.939468 43 H 4.683445 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398424 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346271 9.049094 9.481729 10.915902 33 H 5.014363 6.460995 8.788462 8.611999 9.788730 34 H 2.959983 3.087632 4.335750 4.719747 6.058492 35 H 4.902218 5.340558 6.806813 6.389182 7.097570 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853333 2.725981 2.737202 2.160121 39 H 8.228263 6.870286 5.066914 4.650972 3.402261 40 H 6.929260 6.142960 5.894765 4.629056 3.402270 41 H 4.453726 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206919 7.348787 43 H 3.054080 4.067474 6.032200 6.075727 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782531 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650151 12.783015 11.407889 33 H 11.075734 12.195941 12.177827 11.026701 9.779169 34 H 6.969133 8.247124 8.713353 8.012046 6.689551 35 H 8.171660 9.030398 8.948820 7.984113 7.003254 36 H 6.264243 7.322203 7.297142 6.197580 4.909180 37 H 2.913292 4.249065 5.290679 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866233 3.396881 39 H 2.144891 1.083759 2.154362 3.401633 3.866608 40 H 3.866403 3.401751 2.153290 1.083879 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742248 8.635598 7.371084 43 H 8.468411 9.671502 9.894838 8.958976 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104897 5.615484 6.075244 0.000000 35 H 10.069657 8.092431 6.992956 4.187331 0.000000 36 H 8.611042 6.910828 4.891508 3.968930 5.151653 37 H 6.630389 9.733331 9.761092 5.043112 7.621778 38 H 4.579740 11.774682 11.296365 6.846431 8.506009 39 H 2.672691 14.056938 13.177974 9.017518 9.920843 40 H 2.673503 13.263413 11.200777 8.633021 8.174070 41 H 4.595033 10.788727 8.889312 6.303662 6.364927 42 H 11.044051 5.197641 2.576500 4.785609 6.232284 43 H 11.248732 4.794998 3.549551 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628212 2.245095 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878839 10.711911 8.882093 43 H 3.188511 6.905882 8.533000 10.555673 9.373349 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992954 1.775989 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): 0.3193392 0.0637135 0.0615754 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 2858.8031221699 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= 3.84D-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=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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2006 1919. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0073 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 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= 1.48D-12 3.33D-08 XBig12= 6.68D+02 4.62D+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= 8.22D+00 9.33D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 1.10D-01 1.38D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 3.47D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 9.60D-05 2.38D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 1.26D-06 2.98D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 1.97D-08 3.41D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.79D-10 4.57D-06. 3 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 4.07D-12 4.57D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 260.5399 Anisotropy = 148.2740 XX= 331.0513 YX= 9.2474 ZX= 50.9302 XY= 27.7133 YY= 273.4671 ZY= -132.9996 XZ= 43.3382 YZ= -103.6840 ZZ= 177.1013 Eigenvalues: 87.4624 334.7681 359.3892 2 F Isotropic = 318.3102 Anisotropy = 131.1600 XX= 320.2949 YX= 27.2283 ZX= -32.9753 XY= 18.6449 YY= 241.9891 ZY= 22.7964 XZ= -31.6067 YZ= 18.3811 ZZ= 392.6466 Eigenvalues: 230.5930 318.5873 405.7502 3 F Isotropic = 255.3946 Anisotropy = 153.7131 XX= 212.5629 YX= 58.5113 ZX= 16.6992 XY= 10.8188 YY= 254.4077 ZY= 36.7906 XZ= -35.3382 YZ= 116.3408 ZZ= 299.2131 Eigenvalues: 170.2052 238.1085 357.8700 4 O Isotropic = 263.7983 Anisotropy = 30.2638 XX= 283.4864 YX= 0.3872 ZX= -0.4382 XY= -2.1906 YY= 266.8037 ZY= -13.7226 XZ= 7.2167 YZ= -8.3582 ZZ= 241.1046 Eigenvalues: 236.8367 270.5839 283.9741 5 H Isotropic = 23.9920 Anisotropy = 23.1348 XX= 15.9761 YX= 3.6352 ZX= -9.4126 XY= 1.7924 YY= 22.0978 ZY= 7.3244 XZ= -8.5143 YZ= 6.6605 ZZ= 33.9021 Eigenvalues: 9.8600 22.7009 39.4153 6 N Isotropic = 12.2782 Anisotropy = 344.9987 XX= 171.0595 YX= -144.8552 ZX= 5.2490 XY= -145.8981 YY= -62.9906 ZY= -30.0301 XZ= 3.5704 YZ= -55.2346 ZZ= -71.2343 Eigenvalues: -149.8621 -55.5806 242.2773 7 N Isotropic = -11.3008 Anisotropy = 283.8242 XX= 122.3228 YX= -108.4278 ZX= 4.4644 XY= -120.7955 YY= -76.5218 ZY= -77.0594 XZ= -2.4405 YZ= -55.5205 ZZ= -79.7033 Eigenvalues: -169.7300 -42.0877 177.9154 8 N Isotropic = 49.0585 Anisotropy = 137.9989 XX= 126.9427 YX= -30.4741 ZX= 4.5324 XY= -29.9147 YY= 68.5523 ZY= -37.9169 XZ= -0.1007 YZ= -29.9621 ZZ= -48.3195 Eigenvalues: -57.6439 63.7616 141.0578 9 N Isotropic = -55.6598 Anisotropy = 409.9502 XX= 101.4327 YX= -103.9586 ZX= 177.5645 XY= -93.9102 YY= -54.6953 ZY= -14.4106 XZ= 195.0829 YZ= 15.7866 ZZ= -213.7167 Eigenvalues: -307.7038 -76.9158 217.6403 10 N Isotropic = 2.4433 Anisotropy = 377.4646 XX= -107.1076 YX= -28.0730 ZX= -90.7581 XY= -28.1568 YY= -58.9448 ZY= 127.1456 XZ= -90.7166 YZ= 127.0624 ZZ= 173.3823 Eigenvalues: -136.8310 -109.9256 254.0864 11 C Isotropic = 47.5193 Anisotropy = 113.4492 XX= 102.2751 YX= -43.8918 ZX= -8.3568 XY= -47.7364 YY= 19.8750 ZY= -35.8507 XZ= -9.1301 YZ= -35.4731 ZZ= 20.4078 Eigenvalues: -27.7888 47.1945 123.1521 12 C Isotropic = 53.5041 Anisotropy = 109.4292 XX= 101.5205 YX= -51.4372 ZX= 7.2716 XY= -55.3672 YY= 10.5970 ZY= 3.5351 XZ= 2.3005 YZ= -4.5301 ZZ= 48.3949 Eigenvalues: -14.1125 48.1680 126.4569 13 C Isotropic = 141.3744 Anisotropy = 25.8863 XX= 143.0963 YX= -3.6879 ZX= -10.3320 XY= 1.2930 YY= 129.8481 ZY= 6.7360 XZ= -10.2798 YZ= 0.0866 ZZ= 151.1788 Eigenvalues: 129.2975 136.1937 158.6319 14 C Isotropic = 118.3595 Anisotropy = 42.3551 XX= 120.0916 YX= 21.7598 ZX= 7.5008 XY= 14.3907 YY= 133.9940 ZY= -8.5767 XZ= 16.0502 YZ= -0.8154 ZZ= 100.9928 Eigenvalues: 91.4361 117.0460 146.5962 15 C Isotropic = 151.5982 Anisotropy = 65.1872 XX= 144.9919 YX= 30.9716 ZX= -15.2101 XY= 28.4361 YY= 168.6234 ZY= 25.3370 XZ= 26.7174 YZ= 11.1387 ZZ= 141.1792 Eigenvalues: 122.6156 137.1227 195.0563 16 C Isotropic = 74.3592 Anisotropy = 148.8808 XX= 45.0260 YX= -41.2489 ZX= -39.4849 XY= -33.4450 YY= 18.4931 ZY= 19.6824 XZ= -31.0774 YZ= 10.0656 ZZ= 159.5587 Eigenvalues: -8.3207 57.7853 173.6131 17 C Isotropic = 35.5288 Anisotropy = 83.0183 XX= 5.8286 YX= -58.8904 ZX= -17.4568 XY= -57.3869 YY= 13.5323 ZY= -11.3968 XZ= 5.4284 YZ= -18.8438 ZZ= 87.2255 Eigenvalues: -50.1681 65.8802 90.8743 18 C Isotropic = 58.3421 Anisotropy = 143.7880 XX= 49.3706 YX= 9.4314 ZX= 2.7974 XY= 22.1663 YY= -8.2914 ZY= -47.7381 XZ= 15.3516 YZ= -66.6588 ZZ= 133.9470 Eigenvalues: -32.3687 53.1942 154.2007 19 C Isotropic = 14.4776 Anisotropy = 129.0147 XX= -69.5284 YX= 16.2829 ZX= 69.4293 XY= -3.5135 YY= 12.7220 ZY= -21.8867 XZ= -81.7223 YZ= 19.3262 ZZ= 100.2391 Eigenvalues: -70.2344 13.1797 100.4874 20 C Isotropic = 32.1645 Anisotropy = 88.6941 XX= 16.8335 YX= -45.2591 ZX= 3.3877 XY= -39.0592 YY= 30.4370 ZY= 37.2392 XZ= 64.9450 YZ= 63.9392 ZZ= 49.2230 Eigenvalues: -53.4920 58.6916 91.2939 21 C Isotropic = 147.7446 Anisotropy = 24.9976 XX= 158.1138 YX= 7.7278 ZX= -11.5804 XY= 4.9931 YY= 150.3050 ZY= -16.0673 XZ= 2.8788 YZ= -3.7196 ZZ= 134.8150 Eigenvalues: 129.9465 148.8775 164.4097 22 C Isotropic = 31.3334 Anisotropy = 119.6184 XX= 73.0883 YX= -47.9323 ZX= 44.1465 XY= -31.6177 YY= 16.1512 ZY= -8.7857 XZ= 58.8964 YZ= 28.5303 ZZ= 4.7608 Eigenvalues: -38.6141 21.5354 111.0791 23 C Isotropic = 74.2380 Anisotropy = 123.1485 XX= 112.9746 YX= -53.5140 ZX= 52.3091 XY= -50.2660 YY= 48.1789 ZY= 23.4567 XZ= 45.9796 YZ= 9.3055 ZZ= 61.5606 Eigenvalues: -5.4256 71.8027 156.3370 24 C Isotropic = 49.0169 Anisotropy = 95.5281 XX= 81.8391 YX= -22.4233 ZX= 49.7596 XY= -31.1316 YY= 52.3999 ZY= 19.4762 XZ= 43.1870 YZ= -5.4321 ZZ= 12.8117 Eigenvalues: -15.7502 50.0986 112.7023 25 C Isotropic = 59.5330 Anisotropy = 178.4101 XX= 139.5469 YX= -32.4280 ZX= 62.8341 XY= -31.9535 YY= 36.7075 ZY= -40.6604 XZ= 63.7632 YZ= -38.2590 ZZ= 2.3447 Eigenvalues: -32.9043 33.0303 178.4731 26 C Isotropic = 73.3092 Anisotropy = 164.8427 XX= 148.1839 YX= -52.8893 ZX= 37.8265 XY= -52.5774 YY= -1.2327 ZY= -26.7156 XZ= 39.4650 YZ= -25.4022 ZZ= 72.9765 Eigenvalues: -20.0710 56.7943 183.2044 27 C Isotropic = 64.2987 Anisotropy = 175.6144 XX= 129.7570 YX= -60.9591 ZX= 69.3749 XY= -56.1266 YY= 32.8794 ZY= 9.7402 XZ= 73.3622 YZ= 20.9179 ZZ= 30.2597 Eigenvalues: -35.3597 46.8808 181.3750 28 C Isotropic = 85.2171 Anisotropy = 134.5830 XX= 148.0369 YX= -13.9915 ZX= 50.3242 XY= -14.0293 YY= 81.6432 ZY= -42.6321 XZ= 50.0685 YZ= -43.0177 ZZ= 25.9712 Eigenvalues: -7.0465 87.7586 174.9391 29 C Isotropic = 63.7494 Anisotropy = 176.6579 XX= 144.6505 YX= -51.7816 ZX= 42.8431 XY= -57.0573 YY= -15.3187 ZY= -26.9052 XZ= 38.7254 YZ= -39.0345 ZZ= 61.9164 Eigenvalues: -36.4794 46.2062 181.5213 30 C Isotropic = 70.9666 Anisotropy = 171.7814 XX= 136.6516 YX= -56.5549 ZX= 66.3489 XY= -57.3234 YY= 34.1885 ZY= 10.1667 XZ= 66.2355 YZ= 9.6926 ZZ= 42.0598 Eigenvalues: -20.2116 47.6240 185.4876 31 C Isotropic = 82.2373 Anisotropy = 313.7911 XX= -6.4582 YX= -25.9398 ZX= -73.6353 XY= -25.9435 YY= 28.4515 ZY= 106.0287 XZ= -73.6192 YZ= 106.0816 ZZ= 224.7187 Eigenvalues: -29.4581 -15.2613 291.4314 32 H Isotropic = 23.6616 Anisotropy = 4.5226 XX= 21.1515 YX= 1.2722 ZX= -0.7929 XY= 1.1696 YY= 23.4152 ZY= 0.6050 XZ= -1.3311 YZ= 0.6713 ZZ= 26.4181 Eigenvalues: 20.3687 23.9395 26.6767 33 H Isotropic = 23.4802 Anisotropy = 6.5900 XX= 22.4347 YX= 1.7380 ZX= -3.1312 XY= 1.7979 YY= 23.0061 ZY= -2.0302 XZ= -2.9453 YZ= -0.4894 ZZ= 24.9996 Eigenvalues: 20.1518 22.4152 27.8735 34 H Isotropic = 25.0861 Anisotropy = 8.5796 XX= 28.5360 YX= -0.5827 ZX= 3.2145 XY= -0.2019 YY= 21.7935 ZY= -1.0754 XZ= 3.7923 YZ= -1.8127 ZZ= 24.9288 Eigenvalues: 21.0598 23.3926 30.8058 35 H Isotropic = 24.7280 Anisotropy = 2.7336 XX= 25.0098 YX= -1.8815 ZX= 0.7174 XY= 1.3922 YY= 26.1404 ZY= -0.6953 XZ= -1.8916 YZ= -1.7021 ZZ= 23.0337 Eigenvalues: 22.4665 25.1670 26.5504 36 H Isotropic = 27.9005 Anisotropy = 10.1626 XX= 25.2388 YX= 6.3778 ZX= 0.9613 XY= 4.7912 YY= 27.8235 ZY= 4.5922 XZ= 0.4289 YZ= 2.1049 ZZ= 30.6392 Eigenvalues: 20.5442 28.4818 34.6756 37 H Isotropic = 23.8405 Anisotropy = 7.1942 XX= 20.2864 YX= 0.7928 ZX= -3.2703 XY= 1.6518 YY= 23.8389 ZY= 0.4130 XZ= -3.0813 YZ= 1.2921 ZZ= 27.3962 Eigenvalues: 18.6690 24.2159 28.6366 38 H Isotropic = 23.6216 Anisotropy = 9.3677 XX= 19.8994 YX= 1.4106 ZX= -3.9780 XY= 1.3195 YY= 22.7729 ZY= 1.0988 XZ= -4.1478 YZ= 0.7207 ZZ= 28.1925 Eigenvalues: 17.7275 23.2705 29.8667 39 H Isotropic = 23.7980 Anisotropy = 6.2806 XX= 20.6354 YX= 0.9365 ZX= -1.4054 XY= 1.1960 YY= 25.9348 ZY= 2.2681 XZ= -1.1593 YZ= 2.8235 ZZ= 24.8238 Eigenvalues: 19.7236 23.6853 27.9851 40 H Isotropic = 23.7701 Anisotropy = 6.9462 XX= 21.4200 YX= 1.4405 ZX= -3.0350 XY= 1.1627 YY= 23.0048 ZY= 0.1384 XZ= -3.2101 YZ= -0.5374 ZZ= 26.8857 Eigenvalues: 19.6357 23.2737 28.4010 41 H Isotropic = 23.0348 Anisotropy = 9.6627 XX= 18.0530 YX= 1.3030 ZX= -2.9357 XY= 1.2610 YY= 24.4719 ZY= 3.7760 XZ= -2.8245 YZ= 3.3676 ZZ= 26.5793 Eigenvalues: 16.4527 23.1750 29.4766 42 H Isotropic = 26.9653 Anisotropy = 5.9962 XX= 26.9141 YX= 2.4826 ZX= -1.1777 XY= 3.8556 YY= 28.4753 ZY= -0.1775 XZ= -0.3821 YZ= 1.0190 ZZ= 25.5063 Eigenvalues: 23.9422 25.9909 30.9627 43 H Isotropic = 26.9692 Anisotropy = 6.6905 XX= 29.2370 YX= -2.9489 ZX= 2.1464 XY= -1.3488 YY= 23.8734 ZY= -1.9773 XZ= 1.2689 YZ= -1.7602 ZZ= 27.7971 Eigenvalues: 22.7869 26.6912 31.4295 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 -- -89.00180 -24.79937 -24.78724 -19.25200 -14.51590 Alpha occ. eigenvalues -- -14.45435 -14.42182 -14.41500 -14.41240 -10.37392 Alpha occ. eigenvalues -- -10.36957 -10.35822 -10.35000 -10.34385 -10.33364 Alpha occ. eigenvalues -- -10.32554 -10.32259 -10.31890 -10.31276 -10.31177 Alpha occ. eigenvalues -- -10.31094 -10.30275 -10.30083 -10.29676 -10.28987 Alpha occ. eigenvalues -- -10.28874 -10.28760 -10.28229 -10.27742 -10.25234 Alpha occ. eigenvalues -- -8.06334 -6.02832 -6.02429 -6.02140 -1.31540 Alpha occ. eigenvalues -- -1.30687 -1.18789 -1.15122 -1.06884 -1.00641 Alpha occ. eigenvalues -- -0.99684 -0.99257 -0.96498 -0.94549 -0.93285 Alpha occ. eigenvalues -- -0.89606 -0.88979 -0.84933 -0.84625 -0.83911 Alpha occ. eigenvalues -- -0.83241 -0.80110 -0.74146 -0.72681 -0.72148 Alpha occ. eigenvalues -- -0.70384 -0.70097 -0.69668 -0.68632 -0.65777 Alpha occ. eigenvalues -- -0.64404 -0.63612 -0.63378 -0.62361 -0.61193 Alpha occ. eigenvalues -- -0.60827 -0.59191 -0.58427 -0.56771 -0.56373 Alpha occ. eigenvalues -- -0.55579 -0.54646 -0.54084 -0.53753 -0.53362 Alpha occ. eigenvalues -- -0.52378 -0.51664 -0.51154 -0.50739 -0.50685 Alpha occ. eigenvalues -- -0.50458 -0.49325 -0.48507 -0.47773 -0.47488 Alpha occ. eigenvalues -- -0.47105 -0.45672 -0.44873 -0.44610 -0.44068 Alpha occ. eigenvalues -- -0.43717 -0.43243 -0.42445 -0.41978 -0.40085 Alpha occ. eigenvalues -- -0.39703 -0.38992 -0.36695 -0.36155 -0.35824 Alpha occ. eigenvalues -- -0.35420 -0.34681 -0.34300 -0.33419 -0.32754 Alpha occ. eigenvalues -- -0.30824 -0.28710 -0.27111 Alpha virt. eigenvalues -- -0.05569 -0.02126 0.01338 0.03306 0.04233 Alpha virt. eigenvalues -- 0.06107 0.07534 0.08884 0.08915 0.09415 Alpha virt. eigenvalues -- 0.10962 0.12504 0.13502 0.15159 0.15739 Alpha virt. eigenvalues -- 0.16383 0.16618 0.17513 0.18043 0.18471 Alpha virt. eigenvalues -- 0.18730 0.19699 0.19958 0.20756 0.21198 Alpha virt. eigenvalues -- 0.21763 0.22648 0.23255 0.24292 0.24633 Alpha virt. eigenvalues -- 0.24926 0.25483 0.25906 0.26653 0.28575 Alpha virt. eigenvalues -- 0.28774 0.29671 0.30092 0.30621 0.31108 Alpha virt. eigenvalues -- 0.32575 0.33394 0.34837 0.35490 0.35897 Alpha virt. eigenvalues -- 0.37507 0.38000 0.38440 0.40076 0.40709 Alpha virt. eigenvalues -- 0.41389 0.42266 0.43359 0.44891 0.45641 Alpha virt. eigenvalues -- 0.46220 0.47783 0.48804 0.50700 0.51993 Alpha virt. eigenvalues -- 0.52683 0.53775 0.54928 0.55017 0.55211 Alpha virt. eigenvalues -- 0.56209 0.56625 0.57433 0.57529 0.58150 Alpha virt. eigenvalues -- 0.58994 0.59492 0.59765 0.60301 0.60487 Alpha virt. eigenvalues -- 0.60765 0.61312 0.61544 0.62252 0.62866 Alpha virt. eigenvalues -- 0.63632 0.63734 0.63977 0.64722 0.65223 Alpha virt. eigenvalues -- 0.65557 0.65597 0.66101 0.67295 0.67742 Alpha virt. eigenvalues -- 0.68296 0.68851 0.70136 0.70536 0.70800 Alpha virt. eigenvalues -- 0.71343 0.71416 0.72126 0.72468 0.73380 Alpha virt. eigenvalues -- 0.73544 0.74539 0.75169 0.76070 0.76668 Alpha virt. eigenvalues -- 0.77433 0.78215 0.79275 0.79854 0.81151 Alpha virt. eigenvalues -- 0.81689 0.82340 0.82965 0.83452 0.83925 Alpha virt. eigenvalues -- 0.84010 0.84834 0.85116 0.85482 0.87007 Alpha virt. eigenvalues -- 0.87218 0.87996 0.88138 0.88653 0.88986 Alpha virt. eigenvalues -- 0.89743 0.89914 0.90269 0.91229 0.91659 Alpha virt. eigenvalues -- 0.91925 0.92588 0.93266 0.93896 0.94574 Alpha virt. eigenvalues -- 0.95011 0.96787 0.96866 0.97204 0.98506 Alpha virt. eigenvalues -- 0.99172 0.99598 1.00682 1.02100 1.02521 Alpha virt. eigenvalues -- 1.04034 1.04635 1.05196 1.06204 1.06708 Alpha virt. eigenvalues -- 1.07562 1.08749 1.09309 1.10181 1.10829 Alpha virt. eigenvalues -- 1.13505 1.15385 1.16310 1.17099 1.17688 Alpha virt. eigenvalues -- 1.19892 1.20800 1.21352 1.23017 1.24164 Alpha virt. eigenvalues -- 1.25525 1.25674 1.26342 1.26959 1.29423 Alpha virt. eigenvalues -- 1.29723 1.30899 1.31381 1.33171 1.33348 Alpha virt. eigenvalues -- 1.34941 1.36554 1.37870 1.38263 1.38679 Alpha virt. eigenvalues -- 1.40316 1.40412 1.41047 1.41841 1.42491 Alpha virt. eigenvalues -- 1.43532 1.44041 1.44627 1.45096 1.46198 Alpha virt. eigenvalues -- 1.46643 1.47297 1.48186 1.48592 1.49283 Alpha virt. eigenvalues -- 1.49943 1.51245 1.52095 1.53697 1.54140 Alpha virt. eigenvalues -- 1.55398 1.56476 1.57763 1.58149 1.58578 Alpha virt. eigenvalues -- 1.59305 1.59691 1.59801 1.61461 1.62891 Alpha virt. eigenvalues -- 1.64954 1.67646 1.69426 1.71328 1.72103 Alpha virt. eigenvalues -- 1.72723 1.73529 1.74510 1.77847 1.78613 Alpha virt. eigenvalues -- 1.78867 1.80147 1.81549 1.82164 1.84179 Alpha virt. eigenvalues -- 1.84523 1.85335 1.86945 1.87193 1.87469 Alpha virt. eigenvalues -- 1.88013 1.88749 1.89645 1.89952 1.91863 Alpha virt. eigenvalues -- 1.93473 1.93755 1.94481 1.94794 1.96258 Alpha virt. eigenvalues -- 1.96905 1.98509 1.98666 1.99354 2.00015 Alpha virt. eigenvalues -- 2.00874 2.01116 2.01399 2.02341 2.03674 Alpha virt. eigenvalues -- 2.03849 2.04074 2.04948 2.05373 2.06199 Alpha virt. eigenvalues -- 2.07159 2.07700 2.08286 2.09332 2.10236 Alpha virt. eigenvalues -- 2.11601 2.12799 2.13494 2.13954 2.15429 Alpha virt. eigenvalues -- 2.16987 2.17339 2.18052 2.18622 2.19508 Alpha virt. eigenvalues -- 2.20688 2.21656 2.22305 2.24278 2.24856 Alpha virt. eigenvalues -- 2.26439 2.26682 2.28381 2.29641 2.31261 Alpha virt. eigenvalues -- 2.32275 2.33813 2.34268 2.34803 2.35113 Alpha virt. eigenvalues -- 2.35905 2.36787 2.37241 2.37496 2.39612 Alpha virt. eigenvalues -- 2.40728 2.42348 2.42776 2.43857 2.45168 Alpha virt. eigenvalues -- 2.45729 2.46546 2.47184 2.47932 2.48386 Alpha virt. eigenvalues -- 2.49220 2.51056 2.52046 2.52537 2.53826 Alpha virt. eigenvalues -- 2.54091 2.55205 2.55886 2.56248 2.56602 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0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000226 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H -0.005982 0.000000 0.000000 0.000000 0.000000 0.000000 40 H -0.006155 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000204 -0.000000 -0.000000 -0.000000 0.000000 0.000089 42 H 0.000000 0.000005 0.001545 -0.000012 0.000000 0.001790 43 H -0.000000 -0.000001 -0.000012 -0.000008 -0.000000 0.000662 37 38 39 40 41 42 1 S -0.028420 0.000012 -0.000000 -0.000000 0.000132 -0.000012 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 0.010537 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002884 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000071 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000203 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003620 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033381 9 N 0.004623 0.000006 0.000001 -0.000004 0.018600 -0.000003 10 N 0.000000 -0.000001 0.000542 0.000525 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000227 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002661 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.375964 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024258 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001651 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000207 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000011 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000127 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000397 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000044 0.000344 22 C 0.001856 -0.000001 -0.000000 0.000000 -0.000343 0.000240 23 C 0.357631 0.004796 0.000006 0.000001 0.000641 -0.000000 24 C -0.003100 -0.012217 -0.000180 -0.000179 -0.012285 0.000000 25 C -0.006946 -0.034385 0.002752 0.002999 -0.040201 0.000000 26 C 0.002664 0.370527 -0.029055 0.000579 0.004915 -0.000000 27 C 0.000121 -0.034251 0.377082 0.004208 0.000495 -0.000000 28 C -0.000000 0.003554 -0.040363 -0.041424 0.003735 0.000000 29 C 0.000003 0.000563 0.004143 0.377839 -0.036502 -0.000000 30 C -0.000258 0.005057 0.000625 -0.029140 0.374600 -0.000000 31 C 0.000000 -0.000226 -0.005982 -0.006155 -0.000204 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001545 34 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000089 0.001790 37 H 0.503348 0.001909 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001909 0.581489 -0.004851 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004851 0.560420 -0.000140 0.000014 0.000000 40 H 0.000000 0.000015 -0.000140 0.561288 -0.004779 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004779 0.560503 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.524037 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021336 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000082 5 H 0.000224 6 N -0.000161 7 N -0.000052 8 N -0.041238 9 N -0.000003 10 N 0.000000 11 C 0.000157 12 C 0.001358 13 C 0.379532 14 C -0.039654 15 C 0.005525 16 C -0.000080 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000103 21 C -0.004049 22 C -0.000048 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 -0.000012 34 H -0.000008 35 H -0.000000 36 H 0.000662 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021336 43 H 0.544854 Mulliken charges: 1 1 S 0.297601 2 F -0.291163 3 F -0.283074 4 O -0.565194 5 H 0.351053 6 N -0.485719 7 N -0.324804 8 N -0.245845 9 N -0.484509 10 N -0.488908 11 C 0.227370 12 C 0.283305 13 C -0.072228 14 C 0.313604 15 C -0.104907 16 C -0.121073 17 C 0.320530 18 C -0.140698 19 C -0.140732 20 C 0.322722 21 C -0.144902 22 C 0.109712 23 C -0.350680 24 C 0.259036 25 C 0.092695 26 C -0.136395 27 C -0.094646 28 C 0.081619 29 C -0.088497 30 C -0.126696 31 C 0.229066 32 H 0.146697 33 H 0.168565 34 H 0.147812 35 H 0.140990 36 H 0.176526 37 H 0.166652 38 H 0.118142 39 H 0.134988 40 H 0.134365 41 H 0.130781 42 H 0.162933 43 H 0.173905 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297601 2 F -0.291163 3 F -0.283074 4 O -0.214141 6 N -0.485719 7 N -0.324804 8 N -0.245845 9 N -0.484509 10 N -0.488908 11 C 0.374067 12 C 0.451870 13 C 0.264610 14 C 0.313604 15 C -0.104907 16 C 0.026739 17 C 0.320530 18 C 0.000293 19 C -0.140732 20 C 0.322722 21 C 0.031624 22 C 0.109712 23 C -0.184028 24 C 0.259036 25 C 0.092695 26 C -0.018253 27 C 0.040342 28 C 0.081619 29 C 0.045868 30 C 0.004085 31 C 0.229066 Electronic spatial extent (au): = 100037.0759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3567 Y= -4.6693 Z= -2.8725 Tot= 6.4282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.7818 YY= -244.4839 ZZ= -294.5474 XY= 27.0941 XZ= 32.8005 YZ= -69.2168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.1559 YY= -12.5462 ZZ= -62.6097 XY= 27.0941 XZ= 32.8005 YZ= -69.2168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -956.3542 YYY= -4789.8557 ZZZ= -6241.3335 XYY= -149.0421 XXY= -1166.2556 XXZ= -1068.7149 XZZ= -112.6991 YZZ= -2911.7684 YYZ= -2088.6802 XYZ= 308.2989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7522.5904 YYYY= -71302.4849 ZZZZ= -116143.7197 XXXY= -6778.3452 XXXZ= -3851.4035 YYYX= -6315.4498 YYYZ= -37379.3121 ZZZX= -2089.8233 ZZZY= -57873.0425 XXYY= -10396.1436 XXZZ= -12071.0580 YYZZ= -38850.6709 XXYZ= -8048.5175 YYXZ= 1159.5272 ZZXY= 29.1259 N-N= 2.858803122170D+03 E-N=-9.823518980682D+03 KE= 1.741376130754D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\30-Jun-2023\0\\# CAM-B3LYP/6-31G(d,p) nmr=giao nosymm scrf= (cpcm, solvent=chloroform)\\isavuconazole_2113413_CAM_chloroform_NMR\\ 0,1\S,0,1.704802,5.28771,7.303587\F,0,-1.133238,7.890965,3.766148\F,0, 3.822591,9.715659,3.919578\O,0,3.136766,5.682794,4.877088\H,0,3.383849 ,5.429995,3.961537\N,0,5.344239,7.38367,0.976039\N,0,4.519325,5.987257 ,2.532657\N,0,5.005887,7.108929,3.116842\N,0,2.010134,7.549707,8.46947 6\N,0,-0.422625,9.362527,15.450266\C,0,4.742445,6.202938,1.250427\C,0, 5.487708,7.927065,2.170916\C,0,4.928925,7.269556,4.559359\C,0,3.522458 ,6.995626,5.05491\C,0,2.376018,8.048012,4.911733\C,0,1.037594,7.525821 ,4.551429\C,0,0.08157,8.35659,4.102359\C,0,0.274796,9.788481,4.207922\ C,0,1.55089,10.215992,4.186962\C,0,2.585958,9.400616,4.372447\C,0,3.02 5142,7.624233,6.286463\C,0,2.275309,6.935005,7.356406\C,0,1.066982,5.4 90196,8.883087\C,0,1.322294,6.746502,9.352207\C,0,0.939916,7.292738,10 .66743\C,0,0.257162,6.517382,11.611095\C,0,-0.095458,7.044545,12.84047 8\C,0,0.233003,8.368268,13.148858\C,0,0.9152,9.152632,12.215185\C,0,1. 262839,8.615124,10.987752\C,0,-0.129879,8.918744,14.422282\H,0,4.46121 7,5.48368,0.494689\H,0,5.921477,8.890501,2.393952\H,0,0.83343,6.470126 ,4.665989\H,0,-0.580712,10.406729,4.47338\H,0,3.628624,8.430189,6.6902 05\H,0,0.550495,4.677662,9.371305\H,0,-0.004156,5.489124,11.389805\H,0 ,-0.624175,6.43605,13.564857\H,0,1.169523,10.178686,12.454614\H,0,1.79 1093,9.216217,10.258665\H,0,5.264837,8.27144,4.807236\H,0,5.590743,6.5 40318,5.033377\\Version=ES64L-G16RevA.03\HF=-1754.1151238\RMSD=9.567e- 09\Dipole=1.3206088,-1.8370578,-1.130134\Quadrupole=55.8765526,-9.3277 974,-46.5487553,20.1438086,24.3863791,-51.4610272\PG=C01 [X(C21H13F2N5 O1S1)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 27 minutes 54.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 9.6 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:40:10 2023.