Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_chloroform_NMR.com Output=isavuconazole_2113413_M06L_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3057.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= 3059. 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 ----------------------------------------------------------------- # M06L/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=-53/1,2,3,8; 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 2.18725 5.35428 7.778 F 0.0389 7.36399 1.07841 F 2.83655 10.16929 4.825 O 2.57446 5.93525 5.0548 H 1.62397 5.75822 5.0547 N 4.93524 6.17503 1.63926 N 4.7907 8.21863 2.63091 N 4.64271 7.22281 3.54788 N 1.77934 7.73408 8.78948 N 0.06637 9.10482 16.07521 C 4.96638 7.52966 1.51304 C 4.7194 6.02173 2.93395 C 4.28675 7.52972 4.91152 C 2.76899 7.33561 5.15976 C 1.97663 8.10013 4.05197 C 1.29423 7.38282 3.06769 C 0.69826 8.07047 2.01895 C 0.72175 9.46529 1.94384 C 1.42603 10.14596 2.91111 C 2.05271 9.4875 3.93298 C 2.38022 7.85402 6.48623 C 2.09578 7.13417 7.63015 C 1.81271 5.50936 9.42193 C 1.63116 6.84831 9.78994 C 1.29636 7.31224 11.13925 C 1.18998 6.41975 12.2162 C 0.8737 6.87503 13.48495 C 0.657 8.2447 13.70076 C 0.76225 9.14629 12.62987 C 1.07893 8.67991 11.36584 C 0.33244 8.71767 15.00508 H 5.13258 8.02933 0.56867 H 4.61569 5.0903 3.47123 H 1.26543 6.30002 3.06954 H 0.15484 9.95938 1.15677 H 2.32514 8.93171 6.59846 H 1.73111 4.63093 10.04758 H 1.35929 5.3578 12.06953 H 0.79407 6.17996 14.31358 H 0.59474 10.20453 12.799 H 1.16292 9.36872 10.53244 H 4.57394 8.56156 5.10574 H 4.82812 6.865 5.58979 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187246 5.354284 7.778000 2 9 0 0.038903 7.363994 1.078412 3 9 0 2.836551 10.169292 4.825004 4 8 0 2.574463 5.935246 5.054796 5 1 0 1.623973 5.758224 5.054699 6 7 0 4.935242 6.175028 1.639255 7 7 0 4.790698 8.218634 2.630913 8 7 0 4.642706 7.222812 3.547880 9 7 0 1.779344 7.734080 8.789483 10 7 0 0.066370 9.104822 16.075209 11 6 0 4.966384 7.529657 1.513043 12 6 0 4.719403 6.021727 2.933953 13 6 0 4.286750 7.529723 4.911515 14 6 0 2.768985 7.335608 5.159762 15 6 0 1.976632 8.100135 4.051969 16 6 0 1.294232 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018953 18 6 0 0.721751 9.465288 1.943835 19 6 0 1.426030 10.145963 2.911110 20 6 0 2.052713 9.487498 3.932979 21 6 0 2.380224 7.854018 6.486233 22 6 0 2.095776 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631156 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189977 6.419749 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656995 8.244695 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078930 8.679909 11.365842 31 6 0 0.332437 8.717669 15.005079 32 1 0 5.132576 8.029335 0.568672 33 1 0 4.615693 5.090303 3.471231 34 1 0 1.265426 6.300022 3.069540 35 1 0 0.154839 9.959383 1.156771 36 1 0 2.325139 8.931705 6.598457 37 1 0 1.731108 4.630931 10.047580 38 1 0 1.359286 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313585 40 1 0 0.594738 10.204535 12.799004 41 1 0 1.162923 9.368723 10.532438 42 1 0 4.573938 8.561560 5.105741 43 1 0 4.828118 6.865002 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810127 4.571849 4.580461 0.966834 0.000000 6 N 6.775640 5.069746 5.523373 4.158929 4.775300 7 N 6.440106 5.071511 3.526725 4.000096 4.685777 8 N 5.235895 5.226204 3.684425 2.864656 3.678080 9 N 2.617807 7.913704 4.771272 4.220889 4.228092 10 N 9.349242 15.097522 11.635038 11.738239 11.622284 11 C 7.190657 4.949386 4.740564 4.561518 5.181989 12 C 5.506550 5.210738 4.931886 3.017652 3.761474 13 C 4.166196 5.724015 3.012953 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951981 15 C 4.633289 3.624740 2.370328 2.459636 2.571844 16 C 5.205711 2.352327 3.637489 2.771830 2.587708 17 C 6.539219 1.348508 4.105030 4.158807 3.926728 18 C 7.285980 2.372904 3.642682 5.056858 4.922784 19 C 6.872136 3.608636 2.377626 4.862553 4.887372 20 C 5.646746 4.088185 1.369289 3.761541 3.917851 21 C 2.820385 5.913242 2.885898 2.401755 2.648312 22 C 1.788353 6.870871 4.198762 2.880802 2.957834 23 C 1.693169 8.729277 6.625324 4.453479 4.378382 24 C 2.566954 8.870851 6.093649 4.913770 4.859102 25 C 3.990648 10.139244 7.099619 6.367906 6.288405 26 C 4.671973 11.236849 8.449851 7.310074 7.205067 27 C 6.050401 12.444204 9.470990 8.651202 8.536938 28 C 6.765742 12.668126 9.339895 9.152212 9.048315 29 C 6.320644 11.710506 8.140342 8.424763 8.342946 30 C 5.016050 10.423267 6.934699 7.042663 6.975947 31 C 8.184335 13.995380 10.583559 10.572450 10.461187 32 H 8.234396 5.162172 5.288432 5.572653 6.131287 33 H 4.951293 5.642895 5.549250 2.718129 3.450200 34 H 4.890171 2.569238 4.530048 2.405801 2.088769 35 H 8.317349 2.599159 4.548799 6.102693 5.916243 36 H 3.769387 6.177013 2.222228 3.379914 3.598028 37 H 2.425344 9.527810 7.692252 5.228803 5.119680 38 H 4.370670 11.250462 8.821333 7.142590 7.031234 39 H 6.733243 13.309471 10.493791 9.431588 9.305567 40 H 7.160412 12.072692 8.283215 9.061948 8.989064 41 H 4.975127 9.729387 6.001395 6.617082 6.576769 42 H 4.808730 6.182240 2.383722 3.301215 4.069839 43 H 3.747631 6.598340 3.933137 2.495922 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872484 5.994551 0.000000 10 N 15.514070 14.277734 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083143 7.946420 15.444998 12 C 1.321488 2.218855 1.351071 6.772247 14.277563 13 C 3.600476 2.435099 1.442359 4.622497 12.038298 14 C 4.293435 3.355911 2.474210 3.783258 11.383375 15 C 4.275582 3.154744 2.851623 4.755729 12.215433 16 C 4.093427 3.621414 3.386512 5.753052 13.178332 17 C 4.657136 4.140594 4.314490 6.864545 14.108419 18 C 5.354632 4.310748 4.793281 7.139922 14.151155 19 C 5.449817 3.887685 4.392868 6.363747 13.275020 20 C 4.954049 3.286633 3.461960 5.170574 12.309580 21 C 5.730647 4.561450 3.761803 2.383359 9.943183 22 C 6.698760 5.781962 4.812450 1.343157 8.906230 23 C 8.412093 7.894711 6.741605 2.313110 7.761650 24 C 8.820659 7.944321 6.940681 1.344425 6.858934 25 C 10.236435 9.242495 8.296680 2.435696 5.393508 26 C 11.223126 10.396096 9.365145 3.717146 4.833642 27 C 12.542194 11.617155 10.633520 4.858558 3.511867 28 C 12.964062 11.816504 10.954961 5.063701 2.593579 29 C 12.125833 10.819799 10.061820 4.216322 3.515159 30 C 10.758813 9.502051 8.714595 2.832454 4.835697 31 C 14.363011 13.162261 12.332089 6.457137 1.168699 32 H 2.150243 2.098941 3.125081 8.883303 16.348572 33 H 2.152876 3.243951 2.134057 6.581659 13.988315 34 H 3.940671 4.037451 3.533606 5.919323 13.358595 35 H 6.116076 5.166671 5.774701 8.114757 14.943155 36 H 6.245446 4.725342 4.194932 2.555933 9.743759 37 H 9.129657 8.788609 7.579007 3.348831 7.688912 38 H 11.056489 10.442531 9.320817 4.072083 5.635359 39 H 13.333716 12.514553 11.480415 5.822521 3.491084 40 H 12.633958 11.177654 10.529008 4.856202 3.496006 41 H 10.174418 8.770265 8.093076 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697279 11.871922 43 H 4.011765 3.254023 2.081297 4.504260 11.731797 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262016 3.237999 1.550135 0.000000 15 C 3.963610 3.618360 2.529987 1.561900 0.000000 16 C 3.990388 3.688123 3.518015 2.560055 1.396071 17 C 4.331897 4.604801 4.640755 3.833095 2.401724 18 C 4.684993 5.368395 5.026207 4.366794 2.807596 19 C 4.618848 5.277893 4.362345 3.841622 2.406270 20 C 4.263650 4.485628 3.127513 2.578502 1.394533 21 C 5.614807 4.631171 2.493942 1.476282 2.479738 22 C 6.768741 5.493200 3.513948 2.568390 3.708194 23 C 8.750869 7.127777 5.526895 4.734521 5.964514 24 C 8.949585 7.564728 5.596032 4.792776 5.883093 25 C 10.304376 8.983848 6.911902 6.158199 7.163313 26 C 11.403973 9.938576 8.011267 7.288711 8.372402 27 C 12.669064 11.262376 9.251018 8.550615 9.575934 28 C 12.946916 11.720450 9.536099 8.845091 9.739690 29 C 11.994667 10.928528 8.637613 7.944057 8.726369 30 C 10.654249 9.561157 7.298724 6.571062 7.391532 31 C 14.315023 13.123477 10.905404 10.236070 11.093031 32 H 1.081265 3.129817 4.452563 5.210175 4.700889 33 H 3.147687 1.080266 2.851910 3.361973 4.044872 34 H 4.199021 3.467822 3.746123 2.775276 2.170573 35 H 5.401987 6.284804 6.088845 5.453613 3.893315 36 H 5.899436 5.256335 2.942659 2.194167 2.701401 37 H 9.576427 7.840147 6.427555 5.681833 6.931306 38 H 11.365190 9.756534 8.032713 7.324198 8.496046 39 H 13.530845 12.038659 10.120256 9.435480 10.506487 40 H 12.395127 11.481636 9.110327 8.444887 9.102129 41 H 9.959818 9.032602 6.688422 5.964783 6.653414 42 H 3.758499 3.344933 1.088526 2.182598 2.840660 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397036 0.000000 19 C 2.770714 2.373450 1.376571 0.000000 20 C 2.398685 2.739710 2.393459 1.367671 0.000000 21 C 3.617711 4.778332 5.097068 4.352586 3.048709 22 C 4.639004 5.857927 6.297325 5.638161 4.382822 23 C 6.644919 7.912351 8.530029 8.002395 6.783194 24 C 6.751881 7.921634 8.320880 7.631185 6.437941 25 C 8.071864 9.171281 9.461573 8.703391 7.565322 26 C 9.199646 10.341683 10.724548 10.026216 8.875081 27 C 10.438103 11.529484 11.829198 11.081978 9.972726 28 C 10.686959 11.683182 11.820296 10.982843 9.944958 29 C 9.737969 10.665505 10.690870 9.792559 8.798727 30 C 8.401672 9.374469 9.461428 8.587915 7.539755 31 C 12.050232 13.007389 13.088415 12.227022 11.231357 32 H 4.625578 4.665640 4.838224 4.868841 4.788565 33 H 4.055931 5.131941 6.052786 6.003947 5.110519 34 H 1.083182 2.135393 3.403190 3.852552 3.394901 35 H 3.404191 2.146311 1.088572 2.174499 3.395870 36 H 3.991005 4.935618 4.951875 3.984890 2.736402 37 H 7.515490 8.795230 9.490021 9.024292 7.815243 38 H 9.227027 10.431186 10.945666 10.334777 9.150886 39 H 11.321092 12.439501 12.798801 12.089043 10.967267 40 H 10.156269 10.989743 10.881053 9.922949 9.013669 41 H 7.725509 8.624430 8.600469 7.665375 6.660232 42 H 4.037270 4.978989 5.064950 4.151634 2.930752 43 H 4.372352 5.591044 6.075913 5.432700 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400418 0.000000 25 C 4.808204 3.603403 2.542872 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502997 1.402741 27 C 7.225656 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799931 29 C 6.483214 5.551943 4.962017 3.755117 2.423004 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746378 6.607272 5.690240 4.224810 32 H 6.528683 7.738734 9.785291 9.934115 11.268001 33 H 4.661081 5.274846 6.591139 7.205842 8.646010 34 H 3.915542 4.710040 6.424754 6.752644 8.133002 35 H 6.147200 7.324874 9.532262 9.294622 10.390391 36 H 1.084914 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690421 2.737157 2.165465 39 H 8.160011 6.875550 5.041394 4.648733 3.407459 40 H 6.968785 6.196555 5.910395 4.625244 3.407699 41 H 4.488644 3.779777 4.068186 2.668904 2.148285 42 H 2.686774 3.814630 5.964041 5.791111 6.979006 43 H 2.788180 3.420706 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403841 0.000000 30 C 2.417386 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449304 1.424880 2.451547 3.715202 32 H 12.401599 13.649202 13.875483 12.877103 11.551371 33 H 9.485639 10.838004 11.413361 10.732226 9.365834 34 H 9.147750 10.438625 10.824733 9.987707 8.632918 35 H 11.658104 12.728475 12.670598 11.517900 10.330350 36 H 6.257595 7.332149 7.327854 6.234307 4.934004 37 H 2.862793 4.193642 5.249643 5.291065 4.307827 38 H 1.085316 2.131006 3.389439 3.875963 3.407372 39 H 2.147856 1.084475 2.158115 3.411013 3.875573 40 H 3.875381 3.410862 2.158244 1.084689 2.147762 41 H 3.395912 3.875501 3.399660 2.146911 1.084473 42 H 8.160705 9.313824 9.450780 8.454783 7.170631 43 H 7.572554 8.830124 9.224409 8.443830 7.121312 31 32 33 34 35 31 C 0.000000 32 H 15.229084 0.000000 33 H 12.827070 4.162923 0.000000 34 H 12.213623 4.919320 3.584559 0.000000 35 H 13.905000 5.371109 6.997420 4.275864 0.000000 36 H 8.642220 6.712249 5.457339 4.527914 5.947964 37 H 6.575295 10.628680 7.195847 7.189977 10.484441 38 H 4.578273 12.395344 9.198178 9.049664 11.904351 39 H 2.670435 14.531533 11.547675 11.254561 13.703809 40 H 2.673264 13.225146 11.372370 10.505118 11.653120 41 H 4.595443 10.808734 8.949142 8.069838 9.448187 42 H 10.770868 4.602210 3.837055 4.495211 6.089065 43 H 10.596755 5.163331 2.771817 4.400413 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333034 4.634257 2.455851 0.000000 40 H 6.562101 6.318760 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959971 2.481680 42 H 2.724391 6.924832 8.312185 10.234442 8.815877 43 H 3.399055 5.869791 7.502766 9.635738 9.002598 41 42 43 41 H 0.000000 42 H 6.460308 0.000000 43 H 6.643196 1.782476 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): 0.3453460 0.0570128 0.0542849 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 2809.6029089310 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= 3.93D-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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2335 1470. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2450 2010. EnCoef did 11 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.603D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.688D-16 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 46 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 28 cycles NFock= 28 Conv=0.17D-08 -V/T= 2.0064 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 0.10356854D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10453900D-01 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= 4.05D+03 4.39D+01. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 0.00D+00 Solved reduced A of dimension 3 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 223.5714 Anisotropy = 269.3947 XX= 382.0198 YX= -13.6408 ZX= 85.6661 XY= 21.1509 YY= 157.3982 ZY= -69.4483 XZ= 64.2637 YZ= -34.7546 ZZ= 131.2964 Eigenvalues: 77.5863 189.9601 403.1679 2 F Isotropic = 281.1462 Anisotropy = 57.1004 XX= 319.0218 YX= -4.1994 ZX= 10.1823 XY= -0.3298 YY= 243.8034 ZY= 17.6346 XZ= -11.8940 YZ= 44.3314 ZZ= 280.6134 Eigenvalues: 226.1453 298.0801 319.2132 3 F Isotropic = 299.3458 Anisotropy = 107.0330 XX= 334.1446 YX= -44.2245 ZX= -25.1312 XY= 10.9766 YY= 264.9445 ZY= 27.6592 XZ= -53.0029 YZ= 45.3672 ZZ= 298.9483 Eigenvalues: 240.9877 286.3484 370.7011 4 O Isotropic = 259.1741 Anisotropy = 67.8434 XX= 295.1554 YX= 22.8173 ZX= 19.3117 XY= 2.2621 YY= 239.9741 ZY= -8.0105 XZ= 25.7427 YZ= -16.2955 ZZ= 242.3927 Eigenvalues: 220.7284 252.3908 304.4030 5 H Isotropic = 29.6155 Anisotropy = 13.4046 XX= 35.1639 YX= 7.4970 ZX= 0.8258 XY= 4.4799 YY= 27.6656 ZY= -1.2776 XZ= 2.6934 YZ= -1.1999 ZZ= 26.0170 Eigenvalues: 23.0578 27.2368 38.5519 6 N Isotropic = 22.4722 Anisotropy = 311.0420 XX= 222.4138 YX= -8.9615 ZX= 46.0981 XY= -5.4300 YY= -87.7088 ZY= 29.8176 XZ= 47.7961 YZ= 51.7211 ZZ= -67.2884 Eigenvalues: -123.1088 -39.3082 229.8335 7 N Isotropic = -19.9134 Anisotropy = 266.3264 XX= 148.4137 YX= -4.6604 ZX= 57.7080 XY= -14.2809 YY= -83.2127 ZY= 75.6981 XZ= 44.2776 YZ= 53.9308 ZZ= -124.9414 Eigenvalues: -178.9275 -38.4504 157.6375 8 N Isotropic = 55.1949 Anisotropy = 118.3654 XX= 128.1924 YX= -1.0306 ZX= 29.6665 XY= -0.8739 YY= 68.4967 ZY= -5.6323 XZ= 32.1323 YZ= -15.6788 ZZ= -31.1044 Eigenvalues: -37.8855 69.3650 134.1051 9 N Isotropic = -46.2032 Anisotropy = 390.3090 XX= 187.9820 YX= 17.5566 ZX= 112.5817 XY= 13.4712 YY= -35.5028 ZY= 29.2823 XZ= 106.4862 YZ= 45.7610 ZZ= -291.0890 Eigenvalues: -318.8861 -33.7263 214.0027 10 N Isotropic = 10.7123 Anisotropy = 345.5002 XX= -94.3301 YX= -27.2960 ZX= -73.3626 XY= -27.5487 YY= -59.4060 ZY= 102.0455 XZ= -73.4460 YZ= 101.9319 ZZ= 185.8730 Eigenvalues: -112.6767 -96.2321 241.0458 11 C Isotropic = 53.0307 Anisotropy = 99.5296 XX= 117.2812 YX= -6.6802 ZX= 13.4447 XY= -7.2476 YY= 29.6473 ZY= 34.0606 XZ= 16.2364 YZ= 38.5665 ZZ= 12.1636 Eigenvalues: -18.3280 58.0363 119.3838 12 C Isotropic = 58.1367 Anisotropy = 99.5284 XX= 121.4326 YX= -8.8549 ZX= 19.6663 XY= -3.3769 YY= -0.8223 ZY= 11.2431 XZ= 9.4653 YZ= 23.0597 ZZ= 53.7997 Eigenvalues: -6.5424 56.4635 124.4890 13 C Isotropic = 135.7588 Anisotropy = 29.8387 XX= 139.1558 YX= -1.3762 ZX= -14.5565 XY= 1.3932 YY= 122.4513 ZY= 4.5034 XZ= -10.0455 YZ= 5.8734 ZZ= 145.6694 Eigenvalues: 120.8250 130.8001 155.6513 14 C Isotropic = 103.6858 Anisotropy = 13.0309 XX= 99.1526 YX= 1.8625 ZX= 4.9329 XY= -7.9820 YY= 107.7376 ZY= -0.8495 XZ= 8.4397 YZ= 12.6500 ZZ= 104.1673 Eigenvalues: 92.2092 106.4751 112.3731 15 C Isotropic = 81.6987 Anisotropy = 105.7603 XX= 116.3225 YX= 21.5776 ZX= -52.4295 XY= 13.5806 YY= 55.4564 ZY= 21.1330 XZ= -53.0054 YZ= 7.9961 ZZ= 73.3171 Eigenvalues: 22.9778 69.9126 152.2055 16 C Isotropic = 96.7286 Anisotropy = 113.5817 XX= 149.3052 YX= -24.3842 ZX= -37.0609 XY= -7.8633 YY= 33.9702 ZY= -1.0394 XZ= -39.1941 YZ= -14.8112 ZZ= 106.9103 Eigenvalues: 29.2114 88.5246 172.4497 17 C Isotropic = 45.6570 Anisotropy = 63.2622 XX= 71.4412 YX= -14.6792 ZX= -23.4148 XY= -29.5283 YY= 29.2211 ZY= -37.1290 XZ= -33.8683 YZ= -27.0895 ZZ= 36.3087 Eigenvalues: -14.3798 63.5190 87.8318 18 C Isotropic = 87.4963 Anisotropy = 93.5094 XX= 113.5277 YX= 17.5822 ZX= -51.9931 XY= 13.1680 YY= 55.8660 ZY= 17.3876 XZ= -38.4554 YZ= 8.9215 ZZ= 93.0950 Eigenvalues: 36.4588 76.1941 149.8359 19 C Isotropic = -16.2383 Anisotropy = 167.2729 XX= -6.5281 YX= -15.2490 ZX= -130.0277 XY= 10.5460 YY= 18.7639 ZY= 11.9803 XZ= -121.4755 YZ= -1.2284 ZZ= -60.9505 Eigenvalues: -162.4418 18.4501 95.2770 20 C Isotropic = 53.7662 Anisotropy = 46.9149 XX= 73.2457 YX= -9.5933 ZX= -15.9215 XY= -28.7206 YY= 21.1700 ZY= -23.2179 XZ= -13.0652 YZ= -17.0411 ZZ= 66.8829 Eigenvalues: 5.6382 70.6176 85.0428 21 C Isotropic = 51.6930 Anisotropy = 138.1753 XX= 127.8031 YX= 5.3025 ZX= 46.6134 XY= 1.6516 YY= -13.8375 ZY= 9.2238 XZ= 33.9164 YZ= 3.0344 ZZ= 41.1133 Eigenvalues: -14.5208 25.7899 143.8098 22 C Isotropic = 39.7267 Anisotropy = 78.5376 XX= 86.9770 YX= 4.1500 ZX= 19.6285 XY= 8.1073 YY= 4.1910 ZY= -15.3766 XZ= 16.2074 YZ= -7.7806 ZZ= 28.0121 Eigenvalues: -2.3562 29.4512 92.0851 23 C Isotropic = 66.7691 Anisotropy = 124.2075 XX= 144.7266 YX= -20.9933 ZX= 23.4325 XY= 1.9701 YY= -2.9104 ZY= 34.6144 XZ= 18.2979 YZ= 21.1655 ZZ= 58.4911 Eigenvalues: -15.3979 66.1310 149.5741 24 C Isotropic = 43.5830 Anisotropy = 90.8024 XX= 98.6367 YX= 7.3367 ZX= 21.8413 XY= 2.5689 YY= 29.8383 ZY= 14.9724 XZ= 23.4983 YZ= -8.4300 ZZ= 2.2741 Eigenvalues: -2.9300 29.5612 104.1179 25 C Isotropic = 70.8034 Anisotropy = 153.6307 XX= 163.3929 YX= 20.3206 ZX= 35.5752 XY= 19.1471 YY= 42.8233 ZY= -13.9732 XZ= 35.5008 YZ= -10.3596 ZZ= 6.1939 Eigenvalues: -6.8261 46.0124 173.2238 26 C Isotropic = 78.5787 Anisotropy = 150.3590 XX= 171.4606 YX= 24.5630 ZX= 20.6352 XY= 23.2469 YY= -0.8542 ZY= -0.5900 XZ= 23.3005 YZ= -2.0784 ZZ= 65.1295 Eigenvalues: -4.3835 61.3015 178.8180 27 C Isotropic = 71.8351 Anisotropy = 158.7518 XX= 170.5171 YX= 10.7028 ZX= 28.4115 XY= 12.9717 YY= 27.4753 ZY= 29.7056 XZ= 27.1766 YZ= 43.3567 ZZ= 17.5128 Eigenvalues: -15.3585 53.1941 177.6696 28 C Isotropic = 90.4660 Anisotropy = 122.2069 XX= 163.3165 YX= 15.5251 ZX= 32.6747 XY= 15.6509 YY= 80.8279 ZY= -20.9284 XZ= 32.3053 YZ= -21.7556 ZZ= 27.2536 Eigenvalues: 11.3399 88.1209 171.9373 29 C Isotropic = 70.8494 Anisotropy = 159.5556 XX= 168.8124 YX= 26.6936 ZX= 24.5197 XY= 24.0604 YY= -11.4760 ZY= -0.0364 XZ= 26.7169 YZ= -14.2398 ZZ= 55.2119 Eigenvalues: -16.6085 51.9369 177.2198 30 C Isotropic = 76.8766 Anisotropy = 154.7688 XX= 173.0382 YX= 13.3338 ZX= 26.1640 XY= 13.1669 YY= 25.8128 ZY= 31.9386 XZ= 25.8167 YZ= 33.8887 ZZ= 31.7787 Eigenvalues: -4.6147 55.1887 180.0558 31 C Isotropic = 81.4291 Anisotropy = 297.6372 XX= -8.9736 YX= -23.5498 ZX= -63.3662 XY= -23.5468 YY= 20.9331 ZY= 87.7951 XZ= -63.3136 YZ= 87.8273 ZZ= 232.3277 Eigenvalues: -24.8095 -10.7572 279.8539 32 H Isotropic = 24.1559 Anisotropy = 4.2468 XX= 22.9629 YX= -0.1931 ZX= -2.3603 XY= -0.1787 YY= 24.0014 ZY= 0.6422 XZ= -2.1106 YZ= 0.8486 ZZ= 25.5034 Eigenvalues: 21.6416 23.8389 26.9871 33 H Isotropic = 23.2349 Anisotropy = 7.4685 XX= 21.7575 YX= -3.3123 ZX= -1.9579 XY= -2.0991 YY= 24.7926 ZY= 2.9988 XZ= -1.9307 YZ= 1.7695 ZZ= 23.1545 Eigenvalues: 20.0380 21.4527 28.2139 34 H Isotropic = 25.7831 Anisotropy = 8.8597 XX= 26.0207 YX= -0.1125 ZX= 4.0604 XY= 0.0949 YY= 23.2962 ZY= -0.9661 XZ= 4.8273 YZ= -1.4351 ZZ= 28.0323 Eigenvalues: 22.0087 23.6510 31.6895 35 H Isotropic = 24.4784 Anisotropy = 4.3888 XX= 22.4824 YX= -0.8916 ZX= 1.4304 XY= 0.3294 YY= 27.1517 ZY= 0.2373 XZ= 1.5698 YZ= -1.7913 ZZ= 23.8012 Eigenvalues: 21.4966 24.5343 27.4043 36 H Isotropic = 23.3936 Anisotropy = 11.8082 XX= 18.6769 YX= -0.3043 ZX= -4.3188 XY= 0.1049 YY= 21.1027 ZY= -1.8791 XZ= -1.8076 YZ= -0.3698 ZZ= 30.4013 Eigenvalues: 17.8823 21.0328 31.2658 37 H Isotropic = 23.4048 Anisotropy = 8.5722 XX= 19.3146 YX= -1.5669 ZX= -1.4150 XY= -0.5672 YY= 22.3248 ZY= 1.2976 XZ= -2.0663 YZ= 0.8330 ZZ= 28.5749 Eigenvalues: 18.7805 22.3142 29.1196 38 H Isotropic = 23.9448 Anisotropy = 8.3608 XX= 19.2575 YX= -0.5101 ZX= -1.8393 XY= -0.3910 YY= 23.4298 ZY= -0.0164 XZ= -2.0628 YZ= -0.2776 ZZ= 29.1470 Eigenvalues: 18.8384 23.4773 29.5186 39 H Isotropic = 24.0733 Anisotropy = 5.8337 XX= 20.9119 YX= -1.1378 ZX= -1.1857 XY= -1.0060 YY= 26.3274 ZY= 1.4729 XZ= -1.1910 YZ= 2.2128 ZZ= 24.9805 Eigenvalues: 20.5279 23.7295 27.9624 40 H Isotropic = 24.0579 Anisotropy = 6.1976 XX= 20.8428 YX= -0.0462 ZX= -1.4361 XY= -0.2677 YY= 23.6617 ZY= -0.7369 XZ= -1.2524 YZ= -1.5492 ZZ= 27.6692 Eigenvalues: 20.5420 23.4421 28.1896 41 H Isotropic = 23.2954 Anisotropy = 8.3657 XX= 18.0895 YX= -1.3602 ZX= -2.5806 XY= -1.3894 YY= 25.2292 ZY= 2.6290 XZ= -2.0878 YZ= 1.7725 ZZ= 26.5673 Eigenvalues: 17.4041 23.6096 28.8725 42 H Isotropic = 26.7411 Anisotropy = 4.7803 XX= 25.8517 YX= 1.9791 ZX= -0.0153 XY= 1.1855 YY= 28.7936 ZY= 0.9628 XZ= -0.7083 YZ= 2.3153 ZZ= 25.5780 Eigenvalues: 24.2083 26.0870 29.9280 43 H Isotropic = 27.4507 Anisotropy = 4.7052 XX= 28.0361 YX= -1.9924 ZX= 0.9732 XY= -0.9776 YY= 24.7312 ZY= -0.9987 XZ= 0.9031 YZ= -1.5333 ZZ= 29.5848 Eigenvalues: 24.0236 27.7410 30.5875 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60757 -24.53053 -24.52867 -19.03048 -14.28501 Alpha occ. eigenvalues -- -14.22010 -14.21876 -14.20115 -14.18780 -10.17679 Alpha occ. eigenvalues -- -10.15972 -10.15351 -10.14703 -10.14068 -10.13308 Alpha occ. eigenvalues -- -10.13065 -10.12972 -10.12303 -10.11700 -10.11602 Alpha occ. eigenvalues -- -10.11041 -10.11034 -10.10123 -10.10112 -10.09997 Alpha occ. eigenvalues -- -10.09745 -10.09184 -10.08079 -10.07670 -10.06108 Alpha occ. eigenvalues -- -7.96067 -5.87204 -5.86792 -5.86439 -1.20347 Alpha occ. eigenvalues -- -1.19673 -1.05193 -1.04204 -0.96004 -0.87987 Alpha occ. eigenvalues -- -0.87746 -0.85277 -0.83948 -0.81692 -0.80076 Alpha occ. eigenvalues -- -0.79900 -0.77530 -0.74416 -0.74209 -0.71802 Alpha occ. eigenvalues -- -0.71112 -0.68593 -0.64032 -0.62803 -0.60283 Alpha occ. eigenvalues -- -0.59721 -0.58382 -0.57864 -0.56839 -0.55902 Alpha occ. eigenvalues -- -0.54612 -0.53507 -0.51631 -0.51083 -0.50098 Alpha occ. eigenvalues -- -0.49294 -0.48034 -0.46911 -0.46361 -0.45994 Alpha occ. eigenvalues -- -0.44697 -0.43525 -0.42820 -0.42624 -0.42110 Alpha occ. eigenvalues -- -0.41843 -0.41115 -0.40833 -0.40276 -0.39828 Alpha occ. eigenvalues -- -0.39240 -0.39163 -0.38773 -0.38355 -0.38096 Alpha occ. eigenvalues -- -0.37278 -0.35702 -0.35379 -0.34195 -0.33953 Alpha occ. eigenvalues -- -0.33712 -0.33418 -0.32753 -0.31996 -0.31243 Alpha occ. eigenvalues -- -0.30407 -0.30086 -0.29549 -0.28622 -0.27602 Alpha occ. eigenvalues -- -0.27205 -0.26174 -0.25116 -0.24893 -0.24171 Alpha occ. eigenvalues -- -0.23952 -0.21548 -0.18030 Alpha virt. eigenvalues -- -0.16985 -0.09957 -0.05488 -0.04360 -0.03140 Alpha virt. eigenvalues -- -0.02489 -0.01736 -0.01594 -0.00196 0.00399 Alpha virt. eigenvalues -- 0.01961 0.04467 0.06655 0.06836 0.08155 Alpha virt. eigenvalues -- 0.08544 0.10041 0.10207 0.10733 0.11705 Alpha virt. eigenvalues -- 0.12812 0.13006 0.13084 0.13374 0.13980 Alpha virt. eigenvalues -- 0.14768 0.15240 0.15660 0.16391 0.16610 Alpha virt. eigenvalues -- 0.17609 0.18022 0.18967 0.19548 0.20129 Alpha virt. eigenvalues -- 0.21235 0.21470 0.22954 0.23490 0.23872 Alpha virt. eigenvalues -- 0.24980 0.27030 0.27430 0.27998 0.28420 Alpha virt. eigenvalues -- 0.30649 0.30925 0.32141 0.33412 0.34089 Alpha virt. eigenvalues -- 0.34892 0.36072 0.36719 0.37791 0.38567 Alpha virt. eigenvalues -- 0.38860 0.40042 0.42522 0.43858 0.44875 Alpha virt. eigenvalues -- 0.45865 0.47052 0.47689 0.48281 0.48687 Alpha virt. eigenvalues -- 0.49127 0.50156 0.50804 0.51645 0.51934 Alpha virt. eigenvalues -- 0.52447 0.52981 0.53024 0.53456 0.54217 Alpha virt. eigenvalues -- 0.54492 0.54873 0.55426 0.56245 0.56325 Alpha virt. eigenvalues -- 0.57047 0.57565 0.57806 0.58352 0.58704 Alpha virt. eigenvalues -- 0.59282 0.59628 0.60077 0.60492 0.60926 Alpha virt. eigenvalues -- 0.62074 0.62552 0.63029 0.64088 0.64349 Alpha virt. eigenvalues -- 0.64581 0.64733 0.65241 0.65501 0.65882 Alpha virt. eigenvalues -- 0.68839 0.69118 0.69327 0.69708 0.70715 Alpha virt. eigenvalues -- 0.70945 0.71110 0.72118 0.73163 0.74072 Alpha virt. eigenvalues -- 0.74444 0.74994 0.75330 0.75837 0.76282 Alpha virt. eigenvalues -- 0.76714 0.77145 0.77584 0.77932 0.79065 Alpha virt. eigenvalues -- 0.79753 0.80464 0.81052 0.81414 0.82292 Alpha virt. eigenvalues -- 0.82668 0.82809 0.83616 0.83961 0.84477 Alpha virt. eigenvalues -- 0.84870 0.85628 0.86273 0.86451 0.86862 Alpha virt. eigenvalues -- 0.87425 0.88505 0.88967 0.89544 0.90801 Alpha virt. eigenvalues -- 0.91176 0.91665 0.92469 0.93720 0.95055 Alpha virt. eigenvalues -- 0.96656 0.96984 0.98169 0.98918 1.00289 Alpha virt. eigenvalues -- 1.00860 1.01857 1.03223 1.04291 1.05637 Alpha virt. eigenvalues -- 1.06708 1.08389 1.09611 1.10073 1.12010 Alpha virt. 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virt. eigenvalues -- 1.83510 1.85246 1.85427 1.85779 1.86643 Alpha virt. eigenvalues -- 1.87432 1.87772 1.89108 1.90199 1.90491 Alpha virt. eigenvalues -- 1.91050 1.91111 1.91872 1.93058 1.93605 Alpha virt. eigenvalues -- 1.94803 1.95847 1.95975 1.96441 1.96946 Alpha virt. eigenvalues -- 1.99182 1.99291 2.00548 2.00983 2.01567 Alpha virt. eigenvalues -- 2.02792 2.04216 2.04856 2.04958 2.06369 Alpha virt. eigenvalues -- 2.07040 2.07214 2.08807 2.09868 2.10479 Alpha virt. eigenvalues -- 2.11572 2.13157 2.13712 2.15239 2.16130 Alpha virt. eigenvalues -- 2.17655 2.19569 2.21843 2.22859 2.23467 Alpha virt. eigenvalues -- 2.24125 2.25433 2.25643 2.27427 2.28141 Alpha virt. eigenvalues -- 2.28645 2.29939 2.30577 2.31135 2.31767 Alpha virt. eigenvalues -- 2.32325 2.33080 2.35130 2.36535 2.37420 Alpha virt. eigenvalues -- 2.38086 2.38920 2.40044 2.40176 2.40582 Alpha virt. eigenvalues -- 2.41385 2.44252 2.44994 2.45635 2.46559 Alpha virt. eigenvalues -- 2.47568 2.48166 2.48808 2.49229 2.51106 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0.475041 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000173 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003434 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003623 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000059 42 H 0.000000 -0.000020 -0.000101 -0.000004 -0.000000 -0.000022 43 H 0.000000 0.000006 0.000545 -0.000010 -0.000000 0.000121 37 38 39 40 41 42 1 S -0.028709 0.000016 -0.000000 -0.000000 0.000064 -0.000007 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 0.009636 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002706 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000186 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000174 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003402 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030335 9 N 0.003510 -0.000010 0.000001 -0.000004 0.013287 0.000002 10 N 0.000000 -0.000000 0.000718 0.000694 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000137 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003510 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383254 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031356 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005536 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000076 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 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 0.000078 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000410 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000019 -0.001353 22 C 0.002890 -0.000001 -0.000000 0.000000 -0.000264 0.000269 23 C 0.363019 0.003644 0.000003 0.000002 0.000488 0.000000 24 C -0.008750 -0.008288 -0.000144 -0.000130 -0.008832 0.000000 25 C -0.003396 -0.035306 0.001455 0.001532 -0.035564 0.000000 26 C 0.001523 0.371153 -0.024901 0.000435 0.003547 0.000000 27 C 0.000081 -0.026479 0.375986 0.003288 0.000475 -0.000000 28 C -0.000000 0.002401 -0.035136 -0.035924 0.002433 0.000000 29 C 0.000000 0.000542 0.003196 0.376455 -0.030188 0.000000 30 C -0.000173 0.003742 0.000496 -0.024621 0.376015 0.000000 31 C 0.000000 -0.000173 -0.003434 -0.003623 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000101 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000059 -0.000022 37 H 0.446383 0.000649 0.000001 0.000000 -0.000005 0.000000 38 H 0.000649 0.534640 -0.003732 0.000017 -0.000141 0.000000 39 H 0.000001 -0.003732 0.497706 -0.000134 0.000016 0.000000 40 H 0.000000 0.000017 -0.000134 0.497295 -0.003432 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003432 0.502612 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490824 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018657 43 1 S 0.000684 2 F -0.000000 3 F 0.000137 4 O -0.001588 5 H -0.000200 6 N 0.000078 7 N 0.002535 8 N -0.036135 9 N -0.000021 10 N 0.000000 11 C -0.000250 12 C -0.001393 13 C 0.389788 14 C -0.039912 15 C 0.005420 16 C 0.000025 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002669 22 C 0.001094 23 C -0.000004 24 C -0.000002 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 0.000006 33 H 0.000545 34 H -0.000010 35 H -0.000000 36 H 0.000121 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018657 43 H 0.515794 Mulliken charges: 1 1 S 0.375933 2 F -0.331282 3 F -0.340158 4 O -0.599839 5 H 0.360092 6 N -0.516674 7 N -0.296738 8 N -0.273820 9 N -0.512164 10 N -0.514299 11 C 0.192396 12 C 0.263301 13 C -0.081867 14 C 0.235393 15 C -0.014591 16 C -0.245839 17 C 0.416935 18 C -0.243387 19 C -0.164786 20 C 0.361616 21 C -0.128562 22 C 0.075812 23 C -0.383876 24 C 0.318700 25 C 0.064892 26 C -0.158018 27 C -0.136537 28 C 0.065618 29 C -0.130886 30 C -0.145715 31 C 0.275138 32 H 0.171711 33 H 0.194561 34 H 0.158119 35 H 0.167954 36 H 0.206523 37 H 0.223055 38 H 0.157328 39 H 0.187905 40 H 0.188151 41 H 0.179597 42 H 0.193719 43 H 0.184588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.375933 2 F -0.331282 3 F -0.340158 4 O -0.239747 6 N -0.516674 7 N -0.296738 8 N -0.273820 9 N -0.512164 10 N -0.514299 11 C 0.364108 12 C 0.457862 13 C 0.296441 14 C 0.235393 15 C -0.014591 16 C -0.087720 17 C 0.416935 18 C -0.075432 19 C -0.164786 20 C 0.361616 21 C 0.077961 22 C 0.075812 23 C -0.160821 24 C 0.318700 25 C 0.064892 26 C -0.000689 27 C 0.051368 28 C 0.065618 29 C 0.057265 30 C 0.033881 31 C 0.275138 Electronic spatial extent (au): = 102077.4494 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1530 Y= -7.6715 Z= 4.2982 Tot= 8.7949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7449 YY= -289.0168 ZZ= -205.9228 XY= -11.4418 XZ= 31.3064 YZ= -41.9526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.1499 YY= -63.1220 ZZ= 19.9721 XY= -11.4418 XZ= 31.3064 YZ= -41.9526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.3361 YYY= -5318.4070 ZZZ= -5427.8414 XYY= -545.9001 XXY= -1399.9435 XXZ= -1161.6261 XZZ= -6.7243 YZZ= -2410.2065 YYZ= -2011.4157 XYZ= 145.2867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7390.5894 YYYY= -77062.5431 ZZZZ= -114526.6456 XXXY= -8414.9610 XXXZ= -5604.8369 YYYX= -10336.0718 YYYZ= -37093.3813 ZZZX= -1889.7105 ZZZY= -52946.0251 XXYY= -12348.6216 XXZZ= -12511.3093 YYZZ= -36013.6001 XXYZ= -9053.0705 YYXZ= -1377.1690 ZZXY= -613.4337 N-N= 2.809602908931D+03 E-N=-9.726980212910D+03 KE= 1.743370056820D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L\6-31G(d,p)\C21H13F2N5O1S1\ JACOL\30-Jun-2023\0\\# M06L/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=chloroform)\\isavuconazole_2113413_M06L_chloroform_NMR\\0,1\S,0,2 .187246,5.354284,7.778\F,0,0.038903,7.363994,1.078412\F,0,2.836551,10. 169292,4.825004\O,0,2.574463,5.935246,5.054796\H,0,1.623973,5.758224,5 .054699\N,0,4.935242,6.175028,1.639255\N,0,4.790698,8.218634,2.630913\ N,0,4.642706,7.222812,3.54788\N,0,1.779344,7.73408,8.789483\N,0,0.0663 7,9.104822,16.075209\C,0,4.966384,7.529657,1.513043\C,0,4.719403,6.021 727,2.933953\C,0,4.28675,7.529723,4.911515\C,0,2.768985,7.335608,5.159 762\C,0,1.976632,8.100135,4.051969\C,0,1.294232,7.382819,3.067692\C,0, 0.698257,8.070471,2.018953\C,0,0.721751,9.465288,1.943835\C,0,1.42603, 10.145963,2.91111\C,0,2.052713,9.487498,3.932979\C,0,2.380224,7.854018 ,6.486233\C,0,2.095776,7.134166,7.630154\C,0,1.812706,5.50936,9.421926 \C,0,1.631156,6.848305,9.789944\C,0,1.296357,7.312244,11.139247\C,0,1. 189977,6.419749,12.216195\C,0,0.873703,6.875026,13.484952\C,0,0.656995 ,8.244695,13.700763\C,0,0.76225,9.14629,12.629868\C,0,1.07893,8.679909 ,11.365842\C,0,0.332437,8.717669,15.005079\H,0,5.132576,8.029335,0.568 672\H,0,4.615693,5.090303,3.471231\H,0,1.265426,6.300022,3.06954\H,0,0 .154839,9.959383,1.156771\H,0,2.325139,8.931705,6.598457\H,0,1.731108, 4.630931,10.04758\H,0,1.359286,5.3578,12.06953\H,0,0.79407,6.179963,14 .313585\H,0,0.594738,10.204535,12.799004\H,0,1.162923,9.368723,10.5324 38\H,0,4.573938,8.56156,5.105741\H,0,4.828118,6.865002,5.589789\\Versi on=ES64L-G16RevA.03\HF=-1754.6112175\RMSD=1.715e-09\Dipole=-0.0601867, -3.0181983,1.6910576\Quadrupole=32.0809199,-46.9296638,14.8487438,-8.5 067024,23.2755186,-31.1906981\PG=C01 [X(C21H13F2N5O1S1)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 37 minutes 48.9 seconds. Elapsed time: 0 days 0 hours 9 minutes 38.6 seconds. File lengths (MBytes): RWF= 262 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:10:19 2023.